#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rye s THR 2 N 0.00 4.37 0.35 0.00 2.01 -1.26 -5.09 115.64 116.02 1rye s THR 2 Ca 0.00 -0.55 -0.28 0.00 0.31 0.00 0.00 61.69 61.16 1rye s THR 2 Cb 0.00 -2.98 -0.11 0.00 0.01 0.00 0.00 72.50 69.43 1rye s THR 2 CO 0.00 0.35 1.46 -0.76 -0.69 0.00 0.00 174.62 174.98 1rye s LEU 3 N -1.67 4.35 0.46 4.42 1.43 -1.26 -4.94 118.68 121.46 1rye s LEU 3 Ca 0.21 2.95 -0.24 0.00 -1.03 0.00 0.00 54.13 56.02 1rye s LEU 3 Cb -0.12 -3.66 -0.08 0.00 0.03 0.00 0.00 46.19 42.36 1rye s LEU 3 CO 0.12 -0.80 1.30 -2.65 0.23 0.00 0.00 176.35 174.55 1rye n PRO 4 N 0.80 1.89 -0.20 1.29 -0.02 -1.26 -4.76 135.00 132.74 1rye n PRO 4 Ca 0.02 0.68 -0.02 0.00 -2.02 0.00 0.00 63.50 62.15 1rye n PRO 4 Cb 0.40 -2.45 0.05 0.00 -0.02 0.00 0.00 33.50 31.47 1rye n PRO 4 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1rye h ALA 5 N 1.91 0.29 -0.46 3.55 0.00 -1.99 -1.98 119.26 120.57 1rye h ALA 5 Ca -0.49 0.22 0.08 0.00 0.00 0.00 0.00 54.91 54.72 1rye h ALA 5 Cb 1.30 0.54 -0.10 0.00 0.00 0.00 0.00 17.79 19.53 1rye h ALA 5 CO 0.59 -0.49 -0.40 0.78 0.00 0.00 0.00 179.25 179.73 1rye h GLY 6 N -0.05 -0.43 0.67 0.00 0.00 -1.99 -0.33 103.07 100.94 1rye h GLY 6 Ca 0.28 0.52 0.03 0.00 0.00 0.00 0.00 47.33 48.15 1rye h GLY 6 CO -0.64 -0.18 -0.10 0.00 0.00 0.00 0.00 176.54 175.62 1rye h ALA 7 N 0.59 -0.05 -0.90 3.60 0.00 -1.75 -2.76 119.26 117.99 1rye h ALA 7 Ca 0.16 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.13 1rye h ALA 7 Cb 0.57 0.19 -0.05 0.00 0.00 0.00 0.00 17.79 18.50 1rye h ALA 7 CO -0.61 -0.57 0.59 0.66 0.00 0.00 0.00 179.25 179.33 1rye h SER 8 N -0.14 1.00 0.88 0.00 4.64 -0.83 -2.40 113.55 116.69 1rye h SER 8 Ca 0.06 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 1rye h SER 8 Cb 0.22 -0.24 0.00 0.00 -0.31 0.00 0.00 62.40 62.07 1rye h SER 8 CO -0.14 0.70 0.00 0.00 -0.87 0.00 0.00 176.83 176.52 1rye n GLN 9 N -4.43 0.15 -1.70 4.77 6.02 -0.18 -4.79 117.38 117.23 1rye n GLN 9 Ca 0.11 0.30 -0.44 0.00 -0.01 0.00 0.00 57.00 56.97 1rye n GLN 9 Cb 0.07 -1.75 -0.04 0.00 1.02 0.00 0.00 30.24 29.55 1rye n GLN 9 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 1rye n VAL 10 N -2.03 0.00 -1.98 5.09 0.31 -0.91 -4.94 118.33 113.87 1rye n VAL 10 Ca 0.04 -0.00 -0.32 0.00 -0.01 0.00 0.00 64.34 64.05 1rye n VAL 10 Cb 0.27 -1.78 0.01 0.00 -0.91 0.00 0.00 33.84 31.44 1rye n VAL 10 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 1rye s PRO 11 N 1.06 3.41 0.07 5.55 0.04 -1.26 -4.97 135.00 138.90 1rye s PRO 11 Ca 0.77 1.02 0.23 0.00 0.04 0.00 0.00 61.00 63.05 1rye s PRO 11 Cb -0.59 -2.05 -0.02 0.00 0.04 0.00 0.00 34.50 31.88 1rye s PRO 11 CO 0.35 -0.72 0.95 0.25 0.04 0.00 0.00 177.00 177.86 1rye n THR 12 N -2.31 0.24 -3.50 1.26 -2.24 -1.26 -4.89 114.28 101.58 1rye n THR 12 Ca 0.07 -0.35 -0.24 0.00 -2.27 0.00 0.00 64.05 61.27 1rye n THR 12 Cb 0.53 0.06 -0.02 0.00 -2.10 0.00 0.00 70.33 68.81 1rye n THR 12 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 1rye s THR 13 N -3.28 5.13 0.20 4.28 -4.23 -1.26 -5.01 115.64 111.47 1rye s THR 13 Ca 0.01 -0.49 -0.32 0.00 -1.18 0.00 0.00 61.69 59.70 1rye s THR 13 Cb 0.13 -3.84 -0.14 0.00 1.34 0.00 0.00 72.50 69.99 1rye s THR 13 CO 0.81 -0.47 1.38 -0.81 -0.54 0.00 0.00 174.62 175.00 1rye n PRO 14 N -1.54 1.81 -3.72 3.99 -0.04 -1.26 -4.98 135.00 129.25 1rye n PRO 14 Ca -0.05 0.64 -0.14 0.00 -0.04 0.00 0.00 63.50 63.92 1rye n PRO 14 Cb 0.56 -2.28 -0.08 0.00 -0.04 0.00 0.00 33.50 31.65 1rye n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1rye s ALA 15 N 0.10 -0.91 0.56 0.55 0.00 -1.26 -5.11 121.76 115.69 1rye s ALA 15 Ca 0.72 0.40 -0.19 0.00 0.00 0.00 0.00 51.96 52.89 1rye s ALA 15 Cb -0.72 0.12 -0.05 0.00 0.00 0.00 0.00 23.12 22.47 1rye s ALA 15 CO 0.48 -0.31 1.14 0.20 0.00 0.00 0.00 175.76 177.27 1rye s GLY 16 N -1.45 2.61 0.05 0.00 0.00 -1.26 -5.05 107.32 102.22 1rye s GLY 16 Ca -0.12 0.83 0.01 0.00 0.00 0.00 0.00 44.72 45.45 1rye s GLY 16 CO 0.04 1.19 -0.06 0.50 0.00 0.00 0.00 173.10 174.77 1rye s ARG 17 N -3.36 0.56 1.04 2.90 0.52 -1.26 -5.09 118.95 114.25 1rye s ARG 17 Ca 0.73 -0.91 -0.16 0.00 -0.52 0.00 0.00 55.73 54.87 1rye s ARG 17 Cb -0.25 -0.14 0.13 0.00 0.52 0.00 0.00 34.95 35.22 1rye s ARG 17 CO 0.29 -0.00 0.11 -0.35 0.02 0.00 0.00 175.30 175.36 1rye n PRO 18 N 1.01 -1.95 -2.32 3.54 -0.04 -1.26 -4.91 135.00 129.08 1rye n PRO 18 Ca -0.20 -0.57 -0.38 0.00 -0.04 0.00 0.00 63.50 62.31 1rye n PRO 18 Cb 0.57 -1.50 -0.02 0.00 -0.04 0.00 0.00 33.50 32.51 1rye n PRO 18 CO 0.00 0.00 0.00 -1.64 -0.04 0.00 0.00 175.50 173.82 1rye s MET 19 N -3.36 4.06 0.70 0.54 -1.94 -1.26 -5.00 119.30 113.04 1rye s MET 19 Ca 0.41 1.81 -0.10 0.00 -1.71 0.00 0.00 55.69 56.11 1rye s MET 19 Cb -0.06 -2.66 0.03 0.00 2.01 0.00 0.00 34.83 34.15 1rye s MET 19 CO 0.44 -0.30 1.06 -1.25 -0.01 0.00 0.00 175.02 174.96 1rye s PRO 20 N -2.31 2.58 0.23 2.03 0.04 -1.26 -5.01 135.00 131.30 1rye s PRO 20 Ca 0.57 0.18 -0.30 0.00 0.04 0.00 0.00 61.00 61.49 1rye s PRO 20 Cb -0.30 -2.08 -0.09 0.00 0.04 0.00 0.00 34.50 32.06 1rye s PRO 20 CO 0.38 -1.11 1.34 0.71 0.04 0.00 0.00 177.00 178.35 1rye s TYR 21 N -3.31 3.18 -1.20 0.56 1.51 -1.26 -4.93 117.35 111.90 1rye s TYR 21 Ca 0.58 1.21 -0.16 0.00 -1.01 0.00 0.00 57.07 57.69 1rye s TYR 21 Cb -0.11 -3.66 0.14 0.00 -0.11 0.00 0.00 41.96 38.22 1rye s TYR 21 CO 0.49 -2.04 1.48 0.00 -1.11 0.00 0.00 175.55 174.37 1rye s ALA 22 N -0.10 3.73 -0.78 3.71 0.00 -1.26 -5.31 121.76 121.74 1rye s ALA 22 Ca 0.56 -3.16 -0.24 0.00 0.00 0.00 0.00 51.96 49.12 1rye s ALA 22 Cb -0.38 -4.27 -0.16 0.00 0.00 0.00 0.00 23.12 18.31 1rye s ALA 22 CO 0.41 -2.95 2.39 1.51 0.00 0.00 0.00 175.76 177.12 1rye n ILE 23 N 5.22 -0.01 0.00 0.00 0.00 -1.26 -5.36 119.36 117.95 1rye n ILE 23 Ca 0.39 -0.53 0.00 0.00 0.00 0.00 0.00 62.75 62.60 1rye n ILE 23 Cb 0.44 -1.81 0.00 0.00 0.00 0.00 0.00 39.64 38.27 1rye n ILE 23 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 1rye n ARG 30 N 8.40 0.00 -0.33 9.51 5.12 -1.26 -5.30 116.66 132.80 1rye n ARG 30 Ca 0.49 0.00 0.06 0.00 -1.93 0.00 0.00 57.85 56.47 1rye n ARG 30 Cb 0.40 0.00 0.21 0.00 -1.16 0.00 0.00 32.46 31.91 1rye n ARG 30 CO 0.00 0.00 0.00 2.89 -1.93 0.00 0.00 177.63 178.59 1rye n ARG 31 N 0.00 2.48 -3.86 5.56 1.85 -0.99 -4.76 116.66 116.94 1rye n ARG 31 Ca 0.00 -1.68 -0.29 0.00 -1.00 0.00 0.00 57.85 54.88 1rye n ARG 31 Cb 0.00 -1.56 -0.16 0.00 -1.05 0.00 0.00 32.46 29.69 1rye n ARG 31 CO 0.00 0.00 0.00 0.12 -0.01 0.00 0.00 177.63 177.74 1rye s PHE 32 N -1.64 1.80 -0.03 2.89 5.36 -0.67 -5.03 117.98 120.67 1rye s PHE 32 Ca 0.30 -1.32 -0.16 0.00 -0.96 0.00 0.00 56.93 54.79 1rye s PHE 32 Cb 0.19 -1.34 -0.05 0.00 -0.34 0.00 0.00 43.02 41.47 1rye s PHE 32 CO 0.16 -0.69 0.44 0.20 -1.46 0.00 0.00 175.22 173.87 1rye s GLY 33 N 1.60 2.46 -0.02 13.12 0.00 -1.24 -2.10 107.32 121.14 1rye s GLY 33 Ca -0.03 -0.19 0.04 0.00 0.00 0.00 0.00 44.72 44.54 1rye s GLY 33 CO -0.07 0.38 -0.14 -0.19 0.00 0.00 0.00 173.10 173.08 1rye s TYR 34 N -0.51 2.71 -0.31 1.90 2.02 -0.50 -0.14 117.35 122.52 1rye s TYR 34 Ca 0.25 -0.15 -0.05 0.00 -0.37 0.00 0.00 57.07 56.75 1rye s TYR 34 Cb -0.16 -1.59 0.03 0.00 -0.40 0.00 0.00 41.96 39.84 1rye s TYR 34 CO 0.13 0.24 0.05 0.00 -1.57 0.00 0.00 175.55 174.40 1rye s ALA 35 N -0.83 2.94 -0.12 3.71 0.00 -0.57 -1.01 121.76 125.88 1rye s ALA 35 Ca 0.13 -1.65 -0.24 0.00 0.00 0.00 0.00 51.96 50.20 1rye s ALA 35 Cb -0.11 -2.08 -0.03 0.00 0.00 0.00 0.00 23.12 20.91 1rye s ALA 35 CO 0.03 -1.16 0.75 0.42 0.00 0.00 0.00 175.76 175.80 1rye s ILE 36 N 1.37 4.98 -0.27 0.00 1.09 -0.24 -1.11 121.20 127.02 1rye s ILE 36 Ca -0.02 1.51 -0.06 0.00 -1.10 0.00 0.00 60.65 60.98 1rye s ILE 36 Cb -0.19 -4.08 -0.00 0.00 -1.06 0.00 0.00 42.46 37.14 1rye s ILE 36 CO 0.01 0.15 0.06 -0.69 -0.10 0.00 0.00 174.94 174.36 1rye s VAL 37 N 1.43 3.92 0.00 2.92 1.01 -0.54 -0.95 120.40 128.19 1rye s VAL 37 Ca 0.37 -0.58 0.00 0.00 0.00 0.00 0.00 61.98 61.78 1rye s VAL 37 Cb -0.17 -2.96 0.00 0.00 0.00 0.00 0.00 36.38 33.25 1rye s VAL 37 CO 0.16 0.18 0.00 0.61 0.00 0.00 0.00 175.10 176.04 1rye n GLY 38 N 4.86 -0.33 3.00 4.51 0.00 -0.83 -0.76 105.19 115.64 1rye n GLY 38 Ca -0.15 -0.79 -0.43 0.00 0.00 0.00 0.00 46.02 44.65 1rye n GLY 38 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1rye n LEU 39 N 0.00 6.40 0.00 0.99 4.77 -1.26 -4.66 117.00 123.23 1rye n LEU 39 Ca 0.00 -4.93 0.00 0.00 -0.03 0.00 0.00 56.01 51.05 1rye n LEU 39 Cb 0.00 -1.39 0.00 0.00 -2.33 0.00 0.00 43.42 39.70 1rye n LEU 39 CO 0.00 1.49 0.00 0.61 -1.33 0.00 0.00 177.39 178.16 1rye n GLY 40 N 2.17 3.69 0.22 -0.72 0.00 -1.26 -4.87 105.19 104.41 1rye n GLY 40 Ca 0.32 -2.10 -0.06 0.00 0.00 0.00 0.00 46.02 44.17 1rye n GLY 40 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1rye h LYS 41 N 0.00 -0.11 -0.16 1.61 3.64 -1.96 -0.94 116.57 118.65 1rye h LYS 41 Ca 0.00 0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.36 1rye h LYS 41 Cb 0.00 0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.84 1rye h LYS 41 CO 0.00 -0.08 0.00 -0.92 -2.27 0.00 0.00 179.45 176.19 1rye h TYR 42 N -0.12 0.31 -0.51 1.91 3.20 -1.95 -1.66 116.97 118.16 1rye h TYR 42 Ca 0.17 -0.05 -0.01 0.00 3.14 0.00 0.00 58.73 61.97 1rye h TYR 42 Cb 0.37 -0.08 -0.02 0.00 1.54 0.00 0.00 36.73 38.54 1rye h TYR 42 CO -0.37 0.50 0.27 0.00 -1.64 0.00 0.00 178.16 176.92 1rye h ALA 43 N 0.77 0.65 -0.14 1.82 0.00 -1.80 -0.88 119.26 119.68 1rye h ALA 43 Ca 0.05 -0.10 -0.17 0.00 0.00 0.00 0.00 54.91 54.68 1rye h ALA 43 Cb 0.37 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1rye h ALA 43 CO 0.01 0.18 -0.64 -0.07 0.00 0.00 0.00 179.25 178.73 1rye h LEU 44 N 0.68 0.59 0.03 0.00 4.07 -1.18 0.13 115.31 119.62 1rye h LEU 44 Ca 0.18 -0.35 -0.34 0.00 0.08 0.00 0.00 57.88 57.46 1rye h LEU 44 Cb 0.06 -0.17 -0.05 0.00 1.08 0.00 0.00 40.66 41.58 1rye h LEU 44 CO -0.03 1.07 -2.01 0.59 -1.08 0.00 0.00 178.44 176.99 1rye n ASN 45 N -3.91 1.06 -0.04 -0.43 3.02 -0.63 -4.59 115.26 109.75 1rye n ASN 45 Ca -0.04 0.22 -0.07 0.00 -0.03 0.00 0.00 54.58 54.66 1rye n ASN 45 Cb 0.66 -0.03 -0.02 0.00 -0.61 0.00 0.00 39.78 39.77 1rye n ASN 45 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1rye n GLN 46 N -3.09 0.30 0.28 3.52 1.13 -0.37 -4.76 117.38 114.39 1rye n GLN 46 Ca -0.27 0.12 -0.11 0.00 -1.94 0.00 0.00 57.00 54.80 1rye n GLN 46 Cb 1.07 -1.03 -0.05 0.00 0.11 0.00 0.00 30.24 30.34 1rye n GLN 46 CO 0.00 0.00 0.00 0.82 -1.44 0.00 0.00 177.06 176.44 1rye h ILE 47 N -0.56 0.00 -0.57 5.09 1.08 -1.44 -2.07 117.51 119.03 1rye h ILE 47 Ca -0.07 -0.11 0.12 0.00 -0.39 0.00 0.00 64.86 64.40 1rye h ILE 47 Cb 0.71 0.00 -0.10 0.00 -3.07 0.00 0.00 36.82 34.35 1rye h ILE 47 CO -0.04 0.00 -0.09 -0.07 -0.69 0.00 0.00 178.15 177.26 1rye h LEU 48 N -0.84 -0.42 -2.26 1.44 4.07 -1.02 0.41 115.31 116.69 1rye h LEU 48 Ca -0.07 0.16 -0.01 0.00 0.08 0.00 0.00 57.88 58.04 1rye h LEU 48 Cb 0.56 0.31 -0.00 0.00 1.08 0.00 0.00 40.66 42.61 1rye h LEU 48 CO 0.12 -0.16 -0.05 -0.65 -1.08 0.00 0.00 178.44 176.63 1rye h PRO 49 N 0.04 0.00 0.00 1.13 0.11 -1.79 -2.17 132.00 129.33 1rye h PRO 49 Ca 0.28 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.37 1rye h PRO 49 Cb 0.44 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.55 1rye h PRO 49 CO -0.55 0.05 -0.12 0.78 -0.21 0.00 0.00 178.00 177.95 1rye h GLY 50 N 0.31 0.00 0.63 -0.55 0.00 0.57 -2.87 103.07 101.17 1rye h GLY 50 Ca -0.00 0.00 0.08 0.00 0.00 0.00 0.00 47.33 47.41 1rye h GLY 50 CO 0.01 0.00 0.59 0.74 0.00 0.00 0.00 176.54 177.88 1rye h PHE 51 N 0.00 1.09 -1.59 5.60 0.04 -1.28 -2.78 116.94 118.02 1rye h PHE 51 Ca -0.00 0.03 0.49 0.00 2.80 0.00 0.00 57.97 61.29 1rye h PHE 51 Cb 0.23 -0.35 -0.10 0.00 2.20 0.00 0.00 35.95 37.93 1rye h PHE 51 CO 0.00 0.51 1.09 0.00 -0.60 0.00 0.00 178.31 179.31 1rye h ALA 52 N 1.47 3.25 -0.29 2.45 0.00 -1.69 0.58 119.26 125.02 1rye h ALA 52 Ca 0.43 0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.37 1rye h ALA 52 Cb 0.28 0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1rye h ALA 52 CO -0.21 -1.84 0.00 0.41 0.00 0.00 0.00 179.25 177.62 1rye n GLY 53 N -1.71 1.55 3.75 0.00 0.00 -1.05 -4.99 105.19 102.73 1rye n GLY 53 Ca 0.39 -0.73 -0.30 0.00 0.00 0.00 0.00 46.02 45.38 1rye n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rye n GLN 55 N -3.70 1.45 0.00 0.00 7.27 -1.26 -4.83 117.38 116.31 1rye n GLN 55 Ca 0.08 -0.03 0.00 0.00 0.07 0.00 0.00 57.00 57.12 1rye n GLN 55 Cb 0.55 -1.12 0.00 0.00 2.41 0.00 0.00 30.24 32.07 1rye n GLN 55 CO 0.00 0.00 0.00 0.72 0.07 0.00 0.00 177.06 177.85 1rye n HIS 56 N -1.89 0.00 -2.83 3.69 8.25 -1.26 -4.11 115.22 117.07 1rye n HIS 56 Ca -0.04 0.00 -0.19 0.00 -0.26 0.00 0.00 57.72 57.23 1rye n HIS 56 Cb 0.35 0.00 0.02 0.00 1.12 0.00 0.00 29.99 31.49 1rye n HIS 56 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 1rye s SER 57 N -1.12 5.48 -0.07 0.41 0.01 -1.26 -1.66 113.70 115.49 1rye s SER 57 Ca 0.00 -0.17 -0.30 0.00 1.31 0.00 0.00 55.95 56.79 1rye s SER 57 Cb 0.00 -0.83 0.11 0.00 0.21 0.00 0.00 66.02 65.51 1rye s SER 57 CO 0.00 -0.94 0.97 0.00 0.41 0.00 0.00 173.24 173.68 1rye s ARG 58 N -4.57 0.68 -0.44 12.44 1.70 -0.89 -4.73 118.95 123.13 1rye s ARG 58 Ca 0.55 -0.20 -0.24 0.00 -0.47 0.00 0.00 55.73 55.37 1rye s ARG 58 Cb -0.10 0.31 0.02 0.00 -0.57 0.00 0.00 34.95 34.62 1rye s ARG 58 CO 0.36 -0.29 0.82 0.42 -1.08 0.00 0.00 175.30 175.53 1rye s ILE 59 N -2.71 4.61 -0.14 4.99 1.01 -1.26 -1.42 121.20 126.29 1rye s ILE 59 Ca 0.05 0.55 0.17 0.00 0.00 0.00 0.00 60.65 61.42 1rye s ILE 59 Cb -0.01 -4.34 -0.24 0.00 0.01 0.00 0.00 42.46 37.88 1rye s ILE 59 CO -0.07 -0.72 0.34 1.21 0.00 0.00 0.00 174.94 175.70 1rye n GLU 60 N 6.80 0.66 -3.48 2.79 4.07 -0.18 -4.80 120.64 126.50 1rye n GLU 60 Ca 0.03 0.09 -0.11 0.00 -0.06 0.00 0.00 57.16 57.11 1rye n GLU 60 Cb 0.48 -1.62 -0.03 0.00 -0.06 0.00 0.00 31.44 30.21 1rye n GLU 60 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1rye s ALA 61 N -2.64 -1.75 0.29 4.31 0.00 -0.96 -4.71 121.76 116.29 1rye s ALA 61 Ca -0.08 0.93 0.11 0.00 0.00 0.00 0.00 51.96 52.93 1rye s ALA 61 Cb 0.07 0.42 -0.05 0.00 0.00 0.00 0.00 23.12 23.56 1rye s ALA 61 CO 0.83 -0.64 -0.16 -0.51 0.00 0.00 0.00 175.76 175.28 1rye s LEU 62 N -2.30 2.70 -0.04 0.00 1.43 -0.82 -1.08 118.68 118.56 1rye s LEU 62 Ca 0.01 -0.99 -0.01 0.00 -1.03 0.00 0.00 54.13 52.11 1rye s LEU 62 Cb -0.01 -1.18 0.03 0.00 0.03 0.00 0.00 46.19 45.06 1rye s LEU 62 CO -0.07 0.01 0.04 -0.69 0.23 0.00 0.00 176.35 175.86 1rye s VAL 63 N -2.49 0.05 0.00 -1.59 1.01 -0.13 -1.32 120.40 115.93 1rye s VAL 63 Ca 0.31 0.30 -0.14 0.00 0.00 0.00 0.00 61.98 62.44 1rye s VAL 63 Cb -0.04 -0.25 0.02 0.00 0.00 0.00 0.00 36.38 36.10 1rye s VAL 63 CO 0.16 0.19 0.30 -0.55 0.00 0.00 0.00 175.10 175.20 1rye s SER 64 N 1.90 -0.17 -0.05 3.32 0.15 -0.60 -1.97 113.70 116.29 1rye s SER 64 Ca 0.02 0.01 0.09 0.00 0.70 0.00 0.00 55.95 56.77 1rye s SER 64 Cb -0.12 0.32 0.35 0.00 -1.71 0.00 0.00 66.02 64.85 1rye s SER 64 CO -0.03 -0.49 1.18 0.61 1.20 0.00 0.00 173.24 175.71 1rye n GLY 65 N 1.11 1.38 2.62 9.45 0.00 -1.26 -4.34 105.19 114.16 1rye n GLY 65 Ca -0.21 -0.40 -0.24 0.00 0.00 0.00 0.00 46.02 45.16 1rye n GLY 65 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1rye s ASN 66 N -0.69 2.82 0.12 1.61 3.84 -1.26 -5.06 114.94 116.32 1rye s ASN 66 Ca 0.24 -1.08 -0.27 0.00 0.21 0.00 0.00 52.86 51.97 1rye s ASN 66 Cb 0.16 -0.02 -0.06 0.00 -0.55 0.00 0.00 41.25 40.78 1rye s ASN 66 CO 0.12 -0.42 1.62 0.00 -2.79 0.00 0.00 177.10 175.63 1rye h ALA 67 N 8.35 -0.42 -0.53 1.71 0.00 -1.96 -1.48 119.26 124.94 1rye h ALA 67 Ca -0.17 -0.01 0.11 0.00 0.00 0.00 0.00 54.91 54.83 1rye h ALA 67 Cb 1.04 0.51 -0.10 0.00 0.00 0.00 0.00 17.79 19.23 1rye h ALA 67 CO 0.40 -0.80 -0.17 0.93 0.00 0.00 0.00 179.25 179.60 1rye h GLU 68 N -0.44 -0.05 -0.01 0.00 3.07 -1.98 0.94 114.58 116.12 1rye h GLU 68 Ca 0.06 0.00 0.02 0.00 -0.50 0.00 0.00 59.36 58.94 1rye h GLU 68 Cb 0.52 0.01 -0.05 0.00 -0.84 0.00 0.00 28.75 28.39 1rye h GLU 68 CO -0.24 -0.03 -0.51 -0.22 -1.40 0.00 0.00 179.01 176.61 1rye h LYS 69 N -0.05 -0.61 -0.67 2.33 1.63 -1.87 0.81 116.57 118.14 1rye h LYS 69 Ca 0.25 0.04 0.11 0.00 -0.85 0.00 0.00 60.65 60.20 1rye h LYS 69 Cb 0.43 0.14 -0.08 0.00 -0.60 0.00 0.00 32.23 32.12 1rye h LYS 69 CO -0.57 -0.41 0.25 0.00 -3.45 0.00 0.00 179.45 175.28 1rye h ALA 70 N -0.47 0.88 -0.17 5.00 0.00 -0.15 -0.22 119.26 124.14 1rye h ALA 70 Ca 0.01 0.10 0.02 0.00 0.00 0.00 0.00 54.91 55.05 1rye h ALA 70 Cb 0.68 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.50 1rye h ALA 70 CO -0.35 -0.20 -0.36 0.87 0.00 0.00 0.00 179.25 179.22 1rye h LYS 71 N 0.42 -0.31 0.20 0.00 1.57 0.25 0.25 116.57 118.95 1rye h LYS 71 Ca 0.35 0.02 0.01 0.00 -1.87 0.00 0.00 60.65 59.16 1rye h LYS 71 Cb 0.47 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.83 1rye h LYS 71 CO -0.35 -0.21 -0.26 0.82 -0.57 0.00 0.00 179.45 178.89 1rye h ILE 72 N -0.32 0.44 -0.49 1.86 2.04 -0.33 -2.84 117.51 117.86 1rye h ILE 72 Ca 0.03 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.97 1rye h ILE 72 Cb 0.42 0.44 -0.06 0.00 -0.74 0.00 0.00 36.82 36.87 1rye h ILE 72 CO -0.33 0.00 0.13 0.58 0.00 0.00 0.00 178.15 178.53 1rye h VAL 73 N -0.51 0.76 -0.62 1.67 2.07 -0.78 -0.18 116.25 118.65 1rye h VAL 73 Ca 0.01 -0.09 0.08 0.00 0.82 0.00 0.00 66.70 67.51 1rye h VAL 73 Cb 0.50 0.46 -0.04 0.00 -1.52 0.00 0.00 31.29 30.69 1rye h VAL 73 CO -0.09 0.05 0.41 0.00 0.02 0.00 0.00 177.57 177.96 1rye h ALA 74 N 1.37 1.89 0.15 1.67 0.00 -0.42 -1.21 119.26 122.71 1rye h ALA 74 Ca 0.25 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 1rye h ALA 74 Cb 0.31 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1rye h ALA 74 CO -0.30 -0.01 -0.07 0.00 0.00 0.00 0.00 179.25 178.87 1rye h ALA 75 N 1.68 -0.21 -0.63 0.00 0.00 -0.85 0.24 119.26 119.48 1rye h ALA 75 Ca 0.28 -0.20 0.13 0.00 0.00 0.00 0.00 54.91 55.12 1rye h ALA 75 Cb 0.40 0.08 -0.10 0.00 0.00 0.00 0.00 17.79 18.17 1rye h ALA 75 CO -0.08 -0.40 0.04 0.93 0.00 0.00 0.00 179.25 179.73 1rye h GLU 76 N -0.63 0.15 -0.02 0.00 5.08 -0.38 -2.57 114.58 116.21 1rye h GLU 76 Ca -0.02 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1rye h GLU 76 Cb 0.47 -0.03 0.00 0.00 0.50 0.00 0.00 28.75 29.69 1rye h GLU 76 CO 0.03 0.10 -0.09 0.66 -1.00 0.00 0.00 179.01 178.71 1rye n TYR 77 N -5.25 0.00 -2.49 4.33 4.01 -0.54 -4.99 117.16 112.24 1rye n TYR 77 Ca 0.10 0.00 -0.05 0.00 -0.16 0.00 0.00 57.90 57.78 1rye n TYR 77 Cb 0.37 -0.01 0.03 0.00 -0.31 0.00 0.00 39.34 39.41 1rye n TYR 77 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1rye n GLY 78 N 1.30 0.27 3.50 2.72 0.00 0.21 -5.00 105.19 108.20 1rye n GLY 78 Ca 0.15 -0.33 -0.34 0.00 0.00 0.00 0.00 46.02 45.50 1rye n GLY 78 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1rye s VAL 79 N -3.10 3.90 -0.30 1.61 1.01 0.58 -5.03 120.40 119.06 1rye s VAL 79 Ca 0.03 -0.36 -0.40 0.00 0.00 0.00 0.00 61.98 61.26 1rye s VAL 79 Cb -0.01 -2.70 -0.15 0.00 0.00 0.00 0.00 36.38 33.51 1rye s VAL 79 CO 0.21 0.50 1.84 -0.67 0.00 0.00 0.00 175.10 176.98 1rye n ASP 80 N 3.48 2.28 0.00 3.32 -0.08 -1.26 -4.61 116.55 119.68 1rye n ASP 80 Ca -0.17 0.95 0.00 0.00 -1.51 0.00 0.00 54.79 54.06 1rye n ASP 80 Cb 0.52 -1.15 0.00 0.00 2.34 0.00 0.00 41.12 42.84 1rye n ASP 80 CO 0.00 0.00 0.00 -0.81 0.12 0.00 0.00 177.20 176.51 1rye n PRO 81 N 5.98 0.00 0.00 -0.67 -0.04 -1.26 -0.52 135.00 138.49 1rye n PRO 81 Ca 0.30 0.32 0.13 0.00 -0.04 0.00 0.00 63.50 64.21 1rye n PRO 81 Cb 0.14 -1.58 0.35 0.00 -0.04 0.00 0.00 33.50 32.37 1rye n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1rye n ARG 82 N -1.30 0.10 -1.91 0.54 1.74 -1.26 -4.02 116.66 110.56 1rye n ARG 82 Ca 0.00 -0.05 -0.34 0.00 -0.77 0.00 0.00 57.85 56.69 1rye n ARG 82 Cb 0.08 -1.50 0.04 0.00 -1.02 0.00 0.00 32.46 30.06 1rye n ARG 82 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1rye n LYS 83 N -1.40 3.00 -3.86 5.56 5.02 0.32 -4.86 118.16 121.93 1rye n LYS 83 Ca 0.07 -3.76 -0.34 0.00 -2.02 0.00 0.00 58.31 52.26 1rye n LYS 83 Cb 0.33 -2.27 -0.13 0.00 -0.02 0.00 0.00 35.03 32.95 1rye n LYS 83 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1rye s ILE 84 N -5.05 2.98 0.60 -0.18 1.01 -1.26 -1.95 121.20 117.35 1rye s ILE 84 Ca 0.54 -2.50 0.00 0.00 0.00 0.00 0.00 60.65 58.70 1rye s ILE 84 Cb 0.44 -3.06 0.06 0.00 0.01 0.00 0.00 42.46 39.91 1rye s ILE 84 CO -0.21 -0.72 0.84 -0.31 0.00 0.00 0.00 174.94 174.55 1rye s TYR 85 N 0.63 2.57 0.13 3.97 1.51 -0.43 -4.96 117.35 120.78 1rye s TYR 85 Ca 0.12 -0.04 0.00 0.00 -1.01 0.00 0.00 57.07 56.14 1rye s TYR 85 Cb -0.22 -2.84 -0.00 0.00 -0.11 0.00 0.00 41.96 38.79 1rye s TYR 85 CO -0.04 -1.11 0.00 -0.40 -1.11 0.00 0.00 175.55 172.89 1rye n ASP 86 N -2.50 2.35 -0.19 2.29 5.68 -1.26 -1.55 116.55 121.36 1rye n ASP 86 Ca 0.10 -1.59 0.01 0.00 -0.50 0.00 0.00 54.79 52.81 1rye n ASP 86 Cb 0.60 0.10 0.04 0.00 -1.14 0.00 0.00 41.12 40.72 1rye n ASP 86 CO 0.00 0.00 0.00 -1.22 -1.33 0.00 0.00 177.20 174.65 1rye n TYR 87 N -0.33 0.13 -0.04 2.11 4.01 -1.26 -2.71 117.16 119.06 1rye n TYR 87 Ca -0.06 -0.06 -0.06 0.00 -0.16 0.00 0.00 57.90 57.56 1rye n TYR 87 Cb 0.17 -0.01 -0.02 0.00 -0.31 0.00 0.00 39.34 39.17 1rye n TYR 87 CO 0.00 0.00 0.00 0.43 -0.46 0.00 0.00 176.86 176.83 1rye n SER 88 N -0.22 1.62 -0.19 7.72 7.64 -1.26 -4.58 113.62 124.35 1rye n SER 88 Ca 0.03 0.26 0.02 0.00 1.01 0.00 0.00 58.87 60.19 1rye n SER 88 Cb 0.09 -0.59 0.06 0.00 -1.01 0.00 0.00 64.21 62.76 1rye n SER 88 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 1rye n ASN 89 N -4.09 0.54 -0.32 6.43 0.23 -1.26 -4.27 115.26 112.53 1rye n ASN 89 Ca -0.10 -1.99 0.19 0.00 -0.53 0.00 0.00 54.58 52.16 1rye n ASN 89 Cb 0.35 -0.07 0.38 0.00 -2.08 0.00 0.00 39.78 38.36 1rye n ASN 89 CO 0.00 0.00 0.00 0.15 -0.93 0.00 0.00 177.26 176.48 1rye h PHE 90 N 0.60 0.45 0.00 -2.53 3.57 -1.76 0.40 116.94 117.67 1rye h PHE 90 Ca 0.00 0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.55 1rye h PHE 90 Cb 0.14 -0.04 0.00 0.00 2.79 0.00 0.00 35.95 38.83 1rye h PHE 90 CO 0.07 -0.31 0.00 -0.44 -2.23 0.00 0.00 178.31 175.39 1rye h ASP 91 N 0.14 0.00 0.00 0.41 5.19 -1.90 -2.53 116.42 117.73 1rye h ASP 91 Ca 0.66 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 57.07 1rye h ASP 91 Cb 1.47 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.98 1rye h ASP 91 CO -0.74 0.00 0.09 0.11 -3.12 0.00 0.00 179.24 175.59 1rye h LYS 92 N 0.00 0.00 -0.00 3.56 1.79 -0.53 -0.55 116.57 120.85 1rye h LYS 92 Ca 0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1rye h LYS 92 Cb 0.37 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.02 1rye h LYS 92 CO 0.00 0.00 0.15 -0.84 -1.08 0.00 0.00 179.45 177.68 1rye h ILE 93 N 0.00 0.01 0.00 1.86 3.07 -1.60 0.83 117.51 121.68 1rye h ILE 93 Ca 0.00 0.00 -0.01 0.00 1.55 0.00 0.00 64.86 66.40 1rye h ILE 93 Cb 0.18 0.85 -0.00 0.00 -0.27 0.00 0.00 36.82 37.58 1rye h ILE 93 CO 0.00 0.00 -0.05 0.00 -1.05 0.00 0.00 178.15 177.05 1rye h ALA 94 N 1.69 1.63 0.00 0.16 0.00 -1.29 -2.07 119.26 119.38 1rye h ALA 94 Ca 0.00 -0.05 -0.12 0.00 0.00 0.00 0.00 54.91 54.74 1rye h ALA 94 Cb 0.31 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 1rye h ALA 94 CO -0.00 0.07 -0.57 0.87 0.00 0.00 0.00 179.25 179.62 1rye h LYS 95 N 0.00 0.00 -5.59 0.00 1.57 -1.06 -3.43 116.57 108.06 1rye h LYS 95 Ca -0.00 0.00 -0.62 0.00 -1.87 0.00 0.00 60.65 58.16 1rye h LYS 95 Cb 0.12 0.00 -0.12 0.00 0.08 0.00 0.00 32.23 32.31 1rye h LYS 95 CO 0.01 0.57 0.23 0.34 -0.57 0.00 0.00 179.45 180.02 1rye s ASP 96 N -6.62 6.53 0.00 0.86 -1.08 -0.78 -4.94 116.67 110.64 1rye s ASP 96 Ca 0.00 0.42 0.28 0.00 -0.52 0.00 0.00 52.55 52.74 1rye s ASP 96 Cb 0.11 -2.35 1.17 0.00 -1.46 0.00 0.00 42.92 40.38 1rye s ASP 96 CO 0.74 -0.56 1.84 -0.81 0.52 0.00 0.00 175.17 176.91 1rye n PRO 97 N 6.04 0.32 0.15 4.34 -0.04 -1.26 -3.51 135.00 141.03 1rye n PRO 97 Ca 0.00 -0.08 0.02 0.00 -0.04 0.00 0.00 63.50 63.41 1rye n PRO 97 Cb 0.49 -1.50 0.14 0.00 -0.04 0.00 0.00 33.50 32.58 1rye n PRO 97 CO 0.00 0.00 0.00 0.87 -0.04 0.00 0.00 175.50 176.33 1rye h LYS 98 N 0.20 0.00 -6.56 0.54 1.79 -1.94 -3.42 116.57 107.18 1rye h LYS 98 Ca 0.00 0.00 -0.55 0.00 -2.18 0.00 0.00 60.65 57.92 1rye h LYS 98 Cb 0.41 0.00 -0.07 0.00 -1.58 0.00 0.00 32.23 30.99 1rye h LYS 98 CO 0.00 0.53 1.00 0.42 -1.08 0.00 0.00 179.45 180.31 1rye s ILE 99 N -3.21 3.99 -0.03 1.86 1.01 -1.23 -3.66 121.20 119.94 1rye s ILE 99 Ca 0.02 0.89 0.08 0.00 0.00 0.00 0.00 60.65 61.64 1rye s ILE 99 Cb 0.09 -4.67 -0.24 0.00 0.01 0.00 0.00 42.46 37.66 1rye s ILE 99 CO 0.73 -1.28 0.72 0.44 0.00 0.00 0.00 174.94 175.55 1rye h ASP 100 N 9.77 0.09 -5.50 3.58 3.32 -0.79 -3.48 116.42 123.42 1rye h ASP 100 Ca -0.25 -0.17 -0.24 0.00 0.02 0.00 0.00 57.03 56.40 1rye h ASP 100 Cb 1.06 -0.03 -0.09 0.00 0.22 0.00 0.00 39.33 40.49 1rye h ASP 100 CO 1.18 1.15 -0.25 0.00 -1.72 0.00 0.00 179.24 179.60 1rye s ALA 101 N -2.61 0.67 -0.04 3.45 0.00 0.23 -2.44 121.76 121.03 1rye s ALA 101 Ca -0.06 -1.44 0.03 0.00 0.00 0.00 0.00 51.96 50.49 1rye s ALA 101 Cb 0.08 1.19 0.00 0.00 0.00 0.00 0.00 23.12 24.39 1rye s ALA 101 CO 0.82 -0.77 -0.14 0.08 0.00 0.00 0.00 175.76 175.75 1rye s VAL 102 N -3.43 1.16 -0.49 0.00 1.01 0.12 -1.51 120.40 117.25 1rye s VAL 102 Ca 0.31 -0.56 0.00 0.00 0.00 0.00 0.00 61.98 61.73 1rye s VAL 102 Cb 0.01 -1.01 0.13 0.00 0.00 0.00 0.00 36.38 35.51 1rye s VAL 102 CO 0.17 0.34 0.26 -0.47 0.00 0.00 0.00 175.10 175.41 1rye s TYR 103 N 0.15 3.47 -0.29 5.22 6.14 -0.26 0.64 117.35 132.42 1rye s TYR 103 Ca -0.04 -2.81 -0.29 0.00 0.64 0.00 0.00 57.07 54.57 1rye s TYR 103 Cb -0.11 -3.06 0.00 0.00 0.42 0.00 0.00 41.96 39.21 1rye s TYR 103 CO 0.02 -0.87 1.29 0.42 0.64 0.00 0.00 175.55 177.04 1rye s ILE 104 N 0.36 4.17 -0.42 3.14 1.01 0.11 -1.47 121.20 128.10 1rye s ILE 104 Ca 0.14 1.34 0.09 0.00 0.00 0.00 0.00 60.65 62.21 1rye s ILE 104 Cb -0.22 -4.15 0.41 0.00 0.01 0.00 0.00 42.46 38.51 1rye s ILE 104 CO -0.04 -0.44 1.02 -0.38 0.00 0.00 0.00 174.94 175.11 1rye n ILE 105 N 6.11 1.96 -3.62 2.92 5.41 0.06 -1.84 119.36 130.36 1rye n ILE 105 Ca 0.15 -4.53 -0.21 0.00 1.00 0.00 0.00 62.75 59.16 1rye n ILE 105 Cb 0.46 -0.73 -0.04 0.00 -0.71 0.00 0.00 39.64 38.63 1rye n ILE 105 CO 0.00 0.00 0.00 -0.76 0.00 0.00 0.00 176.55 175.79 1rye s LEU 106 N -3.35 3.37 0.57 1.39 1.43 -1.25 -4.57 118.68 116.27 1rye s LEU 106 Ca 0.42 -0.77 -0.20 0.00 -1.03 0.00 0.00 54.13 52.55 1rye s LEU 106 Cb 0.40 -2.00 -0.05 0.00 0.03 0.00 0.00 46.19 44.57 1rye s LEU 106 CO -0.12 -0.64 1.22 -0.81 0.23 0.00 0.00 176.35 176.24 1rye n PRO 107 N -1.52 1.36 -0.33 1.29 -0.04 -1.26 -4.82 135.00 129.69 1rye n PRO 107 Ca 0.03 0.51 0.01 0.00 -0.04 0.00 0.00 63.50 64.01 1rye n PRO 107 Cb 0.62 -2.42 0.06 0.00 -0.04 0.00 0.00 33.50 31.71 1rye n PRO 107 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1rye n ASN 108 N -0.99 -0.49 -0.05 3.54 3.02 -1.23 -1.33 115.26 117.73 1rye n ASN 108 Ca 0.12 1.50 0.23 0.00 -0.03 0.00 0.00 54.58 56.41 1rye n ASN 108 Cb 0.45 -0.37 0.71 0.00 -0.61 0.00 0.00 39.78 39.96 1rye n ASN 108 CO 0.00 0.00 0.00 0.77 -2.62 0.00 0.00 177.26 175.41 1rye h SER 109 N 0.00 0.00 -0.58 6.41 4.64 0.64 -2.05 113.55 122.61 1rye h SER 109 Ca 0.33 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.65 1rye h SER 109 Cb 0.55 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.64 1rye h SER 109 CO -0.87 0.00 0.00 0.18 -0.87 0.00 0.00 176.83 175.27 1rye n LEU 110 N -4.22 3.26 0.44 5.97 7.99 -0.44 -4.59 117.00 125.41 1rye n LEU 110 Ca 0.13 -1.60 -0.17 0.00 -0.01 0.00 0.00 56.01 54.35 1rye n LEU 110 Cb 0.75 -0.39 -0.08 0.00 -0.11 0.00 0.00 43.42 43.59 1rye n LEU 110 CO 0.36 0.80 0.48 0.45 -1.51 0.00 0.00 177.39 177.97 1rye h HIS 111 N 3.65 -1.05 -0.39 -1.77 3.86 -1.45 -3.03 115.15 114.98 1rye h HIS 111 Ca 0.00 -0.02 0.04 0.00 -1.16 0.00 0.00 60.37 59.23 1rye h HIS 111 Cb 0.83 0.35 -0.04 0.00 1.06 0.00 0.00 27.41 29.60 1rye h HIS 111 CO 0.39 -0.65 0.14 0.00 0.86 0.00 0.00 177.93 178.66 1rye h ALA 112 N -1.37 0.45 -0.65 2.45 0.00 -1.81 -1.33 119.26 117.00 1rye h ALA 112 Ca -0.12 0.04 0.10 0.00 0.00 0.00 0.00 54.91 54.94 1rye h ALA 112 Cb 0.86 0.02 -0.08 0.00 0.00 0.00 0.00 17.79 18.60 1rye h ALA 112 CO 0.19 -0.25 0.25 1.49 0.00 0.00 0.00 179.25 180.93 1rye h GLU 113 N 0.30 0.42 0.00 0.00 4.81 -1.85 -1.58 114.58 116.68 1rye h GLU 113 Ca 0.18 -0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 59.35 1rye h GLU 113 Cb 0.15 -0.09 -0.00 0.00 0.63 0.00 0.00 28.75 29.43 1rye h GLU 113 CO -0.18 0.28 -0.31 0.74 -0.73 0.00 0.00 179.01 178.81 1rye h PHE 114 N 0.43 0.00 -0.07 0.92 -1.00 -1.36 -2.83 116.94 113.02 1rye h PHE 114 Ca 0.33 0.00 -0.15 0.00 2.81 0.00 0.00 57.97 60.97 1rye h PHE 114 Cb 0.43 0.00 0.01 0.00 3.61 0.00 0.00 35.95 39.99 1rye h PHE 114 CO -0.16 0.15 -0.53 0.00 -1.61 0.00 0.00 178.31 176.16 1rye h ALA 115 N 1.85 0.16 0.26 2.45 0.00 -0.84 -2.39 119.26 120.75 1rye h ALA 115 Ca -0.01 -0.52 -0.01 0.00 0.00 0.00 0.00 54.91 54.37 1rye h ALA 115 Cb 1.12 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.91 1rye h ALA 115 CO 0.02 0.37 -0.15 0.82 0.00 0.00 0.00 179.25 180.30 1rye h ILE 116 N 0.05 0.68 -0.85 0.00 2.04 -1.36 0.55 117.51 118.62 1rye h ILE 116 Ca -0.04 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.91 1rye h ILE 116 Cb 1.19 0.68 -0.07 0.00 -0.74 0.00 0.00 36.82 37.87 1rye h ILE 116 CO 0.11 0.00 0.50 0.03 0.00 0.00 0.00 178.15 178.79 1rye h ARG 117 N -0.39 0.82 -0.84 2.37 3.08 -1.58 0.21 114.38 118.05 1rye h ARG 117 Ca -0.03 -0.05 0.01 0.00 0.07 0.00 0.00 59.98 59.98 1rye h ARG 117 Cb 0.32 -0.19 -0.04 0.00 0.08 0.00 0.00 29.97 30.15 1rye h ARG 117 CO 0.03 0.55 0.55 0.00 -1.07 0.00 0.00 179.97 180.03 1rye h ALA 118 N 1.46 1.06 0.00 0.04 0.00 -0.86 -0.19 119.26 120.77 1rye h ALA 118 Ca 0.41 -0.06 -0.08 0.00 0.00 0.00 0.00 54.91 55.17 1rye h ALA 118 Cb 0.35 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1rye h ALA 118 CO -0.24 0.48 -0.39 0.74 0.00 0.00 0.00 179.25 179.84 1rye h PHE 119 N 1.14 0.00 0.00 0.00 0.04 0.38 -1.53 116.94 116.97 1rye h PHE 119 Ca 0.31 0.00 -0.05 0.00 2.80 0.00 0.00 57.97 61.03 1rye h PHE 119 Cb -0.12 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 38.03 1rye h PHE 119 CO -0.01 0.39 -0.22 0.87 -0.60 0.00 0.00 178.31 178.74 1rye h LYS 120 N 0.00 0.00 -0.68 1.51 1.57 0.66 -1.59 116.57 118.05 1rye h LYS 120 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1rye h LYS 120 Cb 0.74 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.05 1rye h LYS 120 CO 0.05 0.22 0.00 0.00 -0.57 0.00 0.00 179.45 179.15 1rye n ALA 121 N -2.24 3.53 -1.78 3.86 0.00 -0.35 -4.93 120.51 118.60 1rye n ALA 121 Ca -0.00 -1.45 -0.20 0.00 0.00 0.00 0.00 53.44 51.79 1rye n ALA 121 Cb 0.40 -1.09 -0.07 0.00 0.00 0.00 0.00 19.45 18.69 1rye n ALA 121 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1rye n GLY 122 N 0.51 1.36 3.75 0.00 0.00 -0.60 -4.37 105.19 105.83 1rye n GLY 122 Ca 0.21 -0.04 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 1rye n GLY 122 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1rye s LYS 123 N -4.02 2.83 0.52 1.61 -0.14 -0.82 -5.02 119.74 114.70 1rye s LYS 123 Ca 0.00 -0.68 -0.19 0.00 -1.36 0.00 0.00 55.97 53.74 1rye s LYS 123 Cb 0.00 -2.70 -0.07 0.00 -1.68 0.00 0.00 37.83 33.38 1rye s LYS 123 CO 0.00 0.58 1.05 -1.01 -0.76 0.00 0.00 175.35 175.21 1rye s HIS 124 N -1.31 2.96 -0.10 3.18 3.76 -1.02 -4.10 115.29 118.66 1rye s HIS 124 Ca 0.26 1.55 0.04 0.00 -0.15 0.00 0.00 55.06 56.76 1rye s HIS 124 Cb -0.12 -3.07 0.00 0.00 1.11 0.00 0.00 32.58 30.50 1rye s HIS 124 CO 0.19 -1.00 -0.22 0.08 -0.85 0.00 0.00 174.74 172.94 1rye s VAL 125 N -2.10 1.95 -0.32 -0.90 1.01 -0.83 0.11 120.40 119.31 1rye s VAL 125 Ca 0.67 -0.95 -0.04 0.00 0.00 0.00 0.00 61.98 61.66 1rye s VAL 125 Cb -0.17 -1.69 0.04 0.00 0.00 0.00 0.00 36.38 34.56 1rye s VAL 125 CO 0.26 0.53 0.06 -0.32 0.00 0.00 0.00 175.10 175.63 1rye s MET 126 N 0.44 2.53 -0.08 2.72 0.00 0.21 -0.94 119.30 124.18 1rye s MET 126 Ca -0.17 -1.22 0.04 0.00 0.00 0.00 0.00 55.69 54.34 1rye s MET 126 Cb -0.17 -3.33 -0.01 0.00 0.00 0.00 0.00 34.83 31.31 1rye s MET 126 CO 0.07 -0.65 -0.21 0.00 0.00 0.00 0.00 175.02 174.23 1rye s GLU 128 N -0.07 -0.85 0.11 0.00 0.41 -0.77 -1.11 118.70 116.43 1rye s GLU 128 Ca -0.05 0.72 0.03 0.00 -0.41 0.00 0.00 54.97 55.25 1rye s GLU 128 Cb -0.14 -1.57 -0.04 0.00 -1.78 0.00 0.00 34.13 30.60 1rye s GLU 128 CO 0.04 -3.64 0.17 -1.59 -0.49 0.00 0.00 175.26 169.75 1rye s LYS 129 N -4.56 3.16 0.56 1.61 -2.85 -1.26 -3.82 119.74 112.57 1rye s LYS 129 Ca 0.68 -0.65 -0.19 0.00 -1.00 0.00 0.00 55.97 54.81 1rye s LYS 129 Cb -0.24 -2.84 -0.05 0.00 -2.06 0.00 0.00 37.83 32.64 1rye s LYS 129 CO 0.63 0.55 1.14 -1.25 0.10 0.00 0.00 175.35 176.52 1rye s PRO 130 N -2.79 3.26 0.23 1.78 0.04 -1.26 -4.97 135.00 131.29 1rye s PRO 130 Ca 0.32 1.63 -0.09 0.00 0.04 0.00 0.00 61.00 62.91 1rye s PRO 130 Cb -0.12 -1.99 0.38 0.00 0.04 0.00 0.00 34.50 32.81 1rye s PRO 130 CO 0.25 -0.93 1.64 1.98 0.04 0.00 0.00 177.00 179.98 1rye h MET 131 N 1.08 0.09 0.00 4.56 1.85 -1.83 -3.46 114.93 117.22 1rye h MET 131 Ca -0.50 -0.01 -0.10 0.00 -0.61 0.00 0.00 59.70 58.49 1rye h MET 131 Cb 1.27 -0.02 -0.01 0.00 0.43 0.00 0.00 31.60 33.27 1rye h MET 131 CO 0.56 0.06 0.16 0.00 -0.40 0.00 0.00 176.91 177.29 1rye n ALA 132 N -2.95 -1.39 0.89 0.39 0.00 -1.26 -4.56 120.51 111.63 1rye n ALA 132 Ca 0.12 -1.36 0.12 0.00 0.00 0.00 0.00 53.44 52.31 1rye n ALA 132 Cb 0.43 1.09 0.11 0.00 0.00 0.00 0.00 19.45 21.08 1rye n ALA 132 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1rye n THR 133 N -0.55 0.05 -3.87 0.00 -2.24 -1.26 -4.93 114.28 101.48 1rye n THR 133 Ca -0.06 -0.53 -0.11 0.00 -2.27 0.00 0.00 64.05 61.09 1rye n THR 133 Cb 0.59 1.43 -0.09 0.00 -2.10 0.00 0.00 70.33 70.16 1rye n THR 133 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1rye s SER 134 N -1.88 0.06 0.19 3.42 1.04 -1.26 -4.90 113.70 110.37 1rye s SER 134 Ca 0.28 -0.33 -0.09 0.00 0.48 0.00 0.00 55.95 56.29 1rye s SER 134 Cb 0.20 0.25 0.10 0.00 0.10 0.00 0.00 66.02 66.67 1rye s SER 134 CO 0.29 -0.48 1.71 0.58 0.98 0.00 0.00 173.24 176.32 1rye h VAL 135 N 3.80 1.26 -0.73 5.02 2.07 -1.91 -2.68 116.25 123.07 1rye h VAL 135 Ca -0.32 -0.96 -0.04 0.00 0.82 0.00 0.00 66.70 66.20 1rye h VAL 135 Cb 1.19 0.57 -0.03 0.00 -1.52 0.00 0.00 31.29 31.50 1rye h VAL 135 CO 0.46 0.37 0.28 0.00 0.02 0.00 0.00 177.57 178.69 1rye h ALA 136 N 1.08 1.12 -0.14 1.67 0.00 -1.99 -0.48 119.26 120.52 1rye h ALA 136 Ca 0.21 -0.19 -0.07 0.00 0.00 0.00 0.00 54.91 54.86 1rye h ALA 136 Cb 0.37 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1rye h ALA 136 CO 0.00 0.62 -0.25 -0.44 0.00 0.00 0.00 179.25 179.19 1rye h ASP 137 N 1.06 0.24 -0.23 0.00 3.32 -1.94 0.11 116.42 118.97 1rye h ASP 137 Ca 0.24 -0.07 -0.01 0.00 0.02 0.00 0.00 57.03 57.22 1rye h ASP 137 Cb 0.22 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 39.69 1rye h ASP 137 CO -0.02 0.49 0.12 0.00 -1.72 0.00 0.00 179.24 178.11 1rye h GLN 139 N 0.25 0.32 -0.52 0.00 5.75 -0.37 -0.98 115.11 119.56 1rye h GLN 139 Ca 0.08 -0.02 0.07 0.00 -0.15 0.00 0.00 58.65 58.63 1rye h GLN 139 Cb 0.10 -0.07 -0.06 0.00 1.07 0.00 0.00 27.48 28.52 1rye h GLN 139 CO -0.01 0.21 0.18 0.00 -2.65 0.00 0.00 178.83 176.56 1rye h ARG 140 N 0.32 0.35 -0.58 1.69 3.08 -0.42 0.04 114.38 118.86 1rye h ARG 140 Ca 0.14 -0.02 -0.00 0.00 0.07 0.00 0.00 59.98 60.17 1rye h ARG 140 Cb 0.07 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 30.02 1rye h ARG 140 CO -0.11 0.23 0.35 0.52 -1.07 0.00 0.00 179.97 179.89 1rye h MET 141 N 0.36 0.78 -0.30 0.04 2.86 -0.25 -0.41 114.93 118.01 1rye h MET 141 Ca 0.25 -0.07 -0.01 0.00 -2.06 0.00 0.00 59.70 57.81 1rye h MET 141 Cb 0.28 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.76 1rye h MET 141 CO -0.26 0.56 0.16 0.82 1.06 0.00 0.00 176.91 179.25 1rye h ILE 142 N 0.78 1.14 -0.40 -1.22 2.04 -0.36 -2.24 117.51 117.25 1rye h ILE 142 Ca 0.21 -0.38 -0.01 0.00 1.00 0.00 0.00 64.86 65.68 1rye h ILE 142 Cb -0.02 0.84 -0.02 0.00 -0.74 0.00 0.00 36.82 36.88 1rye h ILE 142 CO -0.04 0.14 0.21 0.44 0.00 0.00 0.00 178.15 178.91 1rye h ASP 143 N 0.36 0.50 -0.80 1.72 3.32 -0.72 -1.78 116.42 119.02 1rye h ASP 143 Ca 0.11 -0.09 0.07 0.00 0.02 0.00 0.00 57.03 57.14 1rye h ASP 143 Cb 0.08 -0.13 -0.05 0.00 0.22 0.00 0.00 39.33 39.45 1rye h ASP 143 CO -0.02 0.45 0.52 0.00 -1.72 0.00 0.00 179.24 178.48 1rye h ALA 144 N 1.07 1.66 0.09 3.45 0.00 -0.93 -0.26 119.26 124.34 1rye h ALA 144 Ca 0.14 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1rye h ALA 144 Cb 0.06 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.65 1rye h ALA 144 CO -0.02 0.20 -0.04 0.00 0.00 0.00 0.00 179.25 179.39 1rye h ALA 145 N 1.57 -0.12 -0.42 0.00 0.00 -0.79 -2.30 119.26 117.20 1rye h ALA 145 Ca 0.35 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 55.05 1rye h ALA 145 Cb 0.30 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1rye h ALA 145 CO -0.13 -0.43 0.00 0.87 0.00 0.00 0.00 179.25 179.57 1rye h LYS 146 N -0.41 0.67 -0.41 0.00 1.57 -0.90 0.83 116.57 117.92 1rye h LYS 146 Ca -0.01 -0.16 -0.02 0.00 -1.87 0.00 0.00 60.65 58.58 1rye h LYS 146 Cb 0.35 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.55 1rye h LYS 146 CO 0.02 0.69 0.17 0.00 -0.57 0.00 0.00 179.45 179.76 1rye h ALA 147 N 1.37 0.54 -0.00 3.86 0.00 -1.04 -1.99 119.26 121.99 1rye h ALA 147 Ca 0.13 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1rye h ALA 147 Cb 0.40 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1rye h ALA 147 CO 0.01 0.13 -0.01 0.00 0.00 0.00 0.00 179.25 179.39 1rye n ALA 148 N -2.30 2.66 -3.80 0.00 0.00 -0.87 -4.93 120.51 111.26 1rye n ALA 148 Ca 0.00 -0.26 -0.23 0.00 0.00 0.00 0.00 53.44 52.96 1rye n ALA 148 Cb 0.14 -1.43 0.01 0.00 0.00 0.00 0.00 19.45 18.17 1rye n ALA 148 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1rye n ASN 149 N -0.75 -0.83 -4.26 0.00 4.05 0.18 -5.00 115.26 108.66 1rye n ASN 149 Ca 0.22 -0.90 -0.19 0.00 0.45 0.00 0.00 54.58 54.16 1rye n ASN 149 Cb 0.18 -3.65 -0.11 0.00 1.23 0.00 0.00 39.78 37.43 1rye n ASN 149 CO 0.00 0.00 0.00 -0.54 -3.05 0.00 0.00 177.26 173.67 1rye s LYS 150 N -6.21 1.06 0.27 1.20 -0.14 -0.56 -5.02 119.74 110.34 1rye s LYS 150 Ca 0.01 -1.24 -0.29 0.00 -1.36 0.00 0.00 55.97 53.09 1rye s LYS 150 Cb -0.00 -1.02 -0.09 0.00 -1.68 0.00 0.00 37.83 35.03 1rye s LYS 150 CO 0.84 0.21 0.99 0.15 -0.76 0.00 0.00 175.35 176.77 1rye s LYS 151 N -2.55 4.72 -0.14 1.68 -0.14 -1.26 -4.45 119.74 117.60 1rye s LYS 151 Ca 0.09 1.54 0.02 0.00 -1.36 0.00 0.00 55.97 56.26 1rye s LYS 151 Cb -0.06 -3.13 0.01 0.00 -1.68 0.00 0.00 37.83 32.97 1rye s LYS 151 CO 0.04 0.37 -0.21 -1.17 -0.76 0.00 0.00 175.35 173.61 1rye s LEU 152 N -1.48 2.06 0.00 3.17 0.20 -1.26 -1.97 118.68 119.41 1rye s LEU 152 Ca 0.44 -0.58 0.04 0.00 0.69 0.00 0.00 54.13 54.72 1rye s LEU 152 Cb -0.26 -1.40 -0.01 0.00 -0.43 0.00 0.00 46.19 44.09 1rye s LEU 152 CO 0.32 0.07 -0.12 -0.32 -0.29 0.00 0.00 176.35 176.01 1rye s MET 153 N 0.83 0.97 -0.02 1.98 1.75 -0.12 -3.04 119.30 121.66 1rye s MET 153 Ca -0.07 -0.50 -0.02 0.00 -1.25 0.00 0.00 55.69 53.85 1rye s MET 153 Cb -0.15 -0.95 -0.04 0.00 2.84 0.00 0.00 34.83 36.53 1rye s MET 153 CO -0.02 0.25 0.12 0.42 -0.65 0.00 0.00 175.02 175.15 1rye s ILE 154 N -0.40 5.03 -1.44 10.11 -1.09 0.17 -1.26 121.20 132.31 1rye s ILE 154 Ca 0.04 -0.27 -0.14 0.00 -2.23 0.00 0.00 60.65 58.05 1rye s ILE 154 Cb -0.05 -3.30 0.04 0.00 -1.58 0.00 0.00 42.46 37.56 1rye s ILE 154 CO -0.00 0.37 2.22 0.61 -1.23 0.00 0.00 174.94 176.91 1rye n GLY 155 N 1.19 4.36 3.37 6.18 0.00 -0.27 -4.80 105.19 115.22 1rye n GLY 155 Ca -0.13 -1.58 -0.45 0.00 0.00 0.00 0.00 46.02 43.86 1rye n GLY 155 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1rye s TYR 156 N 3.25 3.90 0.42 1.61 2.02 -1.26 -4.49 117.35 122.80 1rye s TYR 156 Ca 0.47 -2.31 0.17 0.00 -0.37 0.00 0.00 57.07 55.04 1rye s TYR 156 Cb 0.14 -3.97 1.07 0.00 -0.40 0.00 0.00 41.96 38.80 1rye s TYR 156 CO -0.08 -1.10 1.86 0.07 -1.57 0.00 0.00 175.55 174.72 1rye h ARG 157 N 7.21 0.40 0.00 -0.62 0.11 -1.91 0.26 114.38 119.83 1rye h ARG 157 Ca 0.19 -0.02 0.00 0.00 0.10 0.00 0.00 59.98 60.25 1rye h ARG 157 Cb 0.92 -0.09 0.00 0.00 1.11 0.00 0.00 29.97 31.91 1rye h ARG 157 CO 1.01 0.27 0.00 0.00 0.10 0.00 0.00 179.97 181.35 1rye n HIS 159 N -2.75 0.39 -1.06 0.00 8.25 0.92 -3.06 115.22 117.92 1rye n HIS 159 Ca -0.02 0.13 0.07 0.00 -0.26 0.00 0.00 57.72 57.64 1rye n HIS 159 Cb 0.07 -0.71 0.10 0.00 1.12 0.00 0.00 29.99 30.57 1rye n HIS 159 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1rye n TYR 160 N -1.83 0.00 -3.43 4.41 4.01 0.21 -4.95 117.16 115.59 1rye n TYR 160 Ca 0.05 -0.78 -0.41 0.00 -0.16 0.00 0.00 57.90 56.61 1rye n TYR 160 Cb 0.31 -0.12 -0.10 0.00 -0.31 0.00 0.00 39.34 39.13 1rye n TYR 160 CO 0.00 0.00 0.00 0.34 -0.46 0.00 0.00 176.86 176.74 1rye s ASP 161 N -2.31 6.16 0.25 7.72 2.15 -0.90 -3.83 116.67 125.89 1rye s ASP 161 Ca 0.23 -0.25 -0.10 0.00 0.43 0.00 0.00 52.55 52.86 1rye s ASP 161 Cb 0.20 -2.18 0.36 0.00 -0.30 0.00 0.00 42.92 41.00 1rye s ASP 161 CO 0.02 -0.31 1.60 -0.65 -0.17 0.00 0.00 175.17 175.66 1rye h PRO 162 N 8.46 0.01 -0.27 4.34 0.11 -1.85 -0.26 132.00 142.54 1rye h PRO 162 Ca -0.30 -0.00 0.05 0.00 0.11 0.00 0.00 66.00 65.86 1rye h PRO 162 Cb 1.15 -0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.20 1rye h PRO 162 CO 0.68 0.01 -0.06 0.52 -0.21 0.00 0.00 178.00 178.93 1rye h MET 163 N 0.01 0.00 -0.80 1.05 2.86 -1.90 0.42 114.93 116.57 1rye h MET 163 Ca 0.40 -0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 58.02 1rye h MET 163 Cb 0.62 -0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.24 1rye h MET 163 CO -0.82 0.00 0.42 -0.91 1.06 0.00 0.00 176.91 176.66 1rye h ASN 164 N 0.00 1.00 0.59 1.22 2.35 -1.39 -0.58 115.58 118.78 1rye h ASN 164 Ca 0.13 -0.10 -0.09 0.00 -0.55 0.00 0.00 56.30 55.69 1rye h ASN 164 Cb 0.20 -0.26 -0.01 0.00 0.05 0.00 0.00 38.32 38.30 1rye h ASN 164 CO -0.28 0.82 -0.43 0.03 -1.65 0.00 0.00 177.43 175.92 1rye h ARG 165 N 1.12 0.00 -0.05 0.81 2.47 -0.49 -1.04 114.38 117.19 1rye h ARG 165 Ca 0.28 0.00 -0.14 0.00 -1.26 0.00 0.00 59.98 58.86 1rye h ARG 165 Cb 0.06 0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 28.36 1rye h ARG 165 CO -0.04 0.43 -0.61 0.00 0.56 0.00 0.00 179.97 180.32 1rye h ALA 166 N 1.57 0.88 -0.25 0.04 0.00 0.89 -1.47 119.26 120.92 1rye h ALA 166 Ca -0.00 -0.55 -0.11 0.00 0.00 0.00 0.00 54.91 54.25 1rye h ALA 166 Cb 0.84 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.54 1rye h ALA 166 CO 0.06 0.74 -0.27 0.00 0.00 0.00 0.00 179.25 179.77 1rye h ALA 167 N 1.23 0.37 -0.70 0.00 0.00 -0.47 -2.28 119.26 117.42 1rye h ALA 167 Ca -0.01 -0.39 -0.06 0.00 0.00 0.00 0.00 54.91 54.45 1rye h ALA 167 Cb 1.10 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.79 1rye h ALA 167 CO 0.09 0.36 0.19 0.28 0.00 0.00 0.00 179.25 180.18 1rye h VAL 168 N 0.33 1.26 0.79 0.00 2.07 -1.09 -2.47 116.25 117.14 1rye h VAL 168 Ca 0.04 -0.92 -0.04 0.00 0.82 0.00 0.00 66.70 66.59 1rye h VAL 168 Cb 0.84 0.51 0.01 0.00 -1.52 0.00 0.00 31.29 31.13 1rye h VAL 168 CO 0.07 0.36 -0.38 0.50 0.02 0.00 0.00 177.57 178.13 1rye h LYS 169 N 1.05 -1.03 -0.14 1.57 3.64 -1.15 0.30 116.57 120.81 1rye h LYS 169 Ca 0.22 0.07 0.04 0.00 -1.27 0.00 0.00 60.65 59.71 1rye h LYS 169 Cb 0.33 0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 32.38 1rye h LYS 169 CO -0.00 -0.68 0.11 1.37 -2.27 0.00 0.00 179.45 177.98 1rye h LEU 170 N -1.07 0.00 -0.14 5.20 8.10 -1.41 -0.60 115.31 125.39 1rye h LEU 170 Ca -0.11 0.00 -0.23 0.00 0.11 0.00 0.00 57.88 57.65 1rye h LEU 170 Cb 0.82 0.00 0.01 0.00 -0.44 0.00 0.00 40.66 41.05 1rye h LEU 170 CO 0.18 0.00 -0.83 0.40 -4.11 0.00 0.00 178.44 174.08 1rye h ILE 171 N 0.00 1.28 0.00 0.15 2.04 -1.01 -1.95 117.51 118.03 1rye h ILE 171 Ca 0.06 -2.02 0.00 0.00 1.00 0.00 0.00 64.86 63.90 1rye h ILE 171 Cb 0.29 2.05 0.00 0.00 -0.74 0.00 0.00 36.82 38.41 1rye h ILE 171 CO -0.00 0.64 0.00 -1.14 0.00 0.00 0.00 178.15 177.65 1rye n ARG 172 N -3.92 0.18 -0.50 2.37 3.00 0.06 -1.92 116.66 115.93 1rye n ARG 172 Ca -0.08 0.30 0.08 0.00 -0.00 0.00 0.00 57.85 58.15 1rye n ARG 172 Cb 0.77 -1.78 0.31 0.00 0.00 0.00 0.00 32.46 31.76 1rye n ARG 172 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 1rye n GLU 173 N -2.10 3.21 -2.94 -0.14 1.02 -0.47 -4.92 120.64 114.29 1rye n GLU 173 Ca 0.04 -2.44 -0.22 0.00 -0.02 0.00 0.00 57.16 54.52 1rye n GLU 173 Cb 0.30 -1.76 0.02 0.00 -0.02 0.00 0.00 31.44 29.98 1rye n GLU 173 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 1rye n ASN 174 N 1.03 -5.57 0.25 1.62 5.15 -0.81 -4.87 115.26 112.06 1rye n ASN 174 Ca 0.22 -0.23 0.14 0.00 -0.60 0.00 0.00 54.58 54.11 1rye n ASN 174 Cb 0.74 -4.55 0.54 0.00 -0.53 0.00 0.00 39.78 35.99 1rye n ASN 174 CO 0.00 0.00 0.00 -0.61 1.40 0.00 0.00 177.26 178.05 1rye h GLN 175 N -1.02 0.00 0.00 1.20 4.15 -1.54 -2.96 115.11 114.94 1rye h GLN 175 Ca -0.49 0.00 0.00 0.00 0.77 0.00 0.00 58.65 58.93 1rye h GLN 175 Cb 1.34 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.03 1rye h GLN 175 CO 0.55 0.10 -1.58 1.28 -1.93 0.00 0.00 178.83 177.26 1rye n LEU 176 N -3.23 0.41 0.00 -2.39 4.77 -1.26 -4.34 117.00 110.97 1rye n LEU 176 Ca 0.01 -0.19 0.00 0.00 -0.03 0.00 0.00 56.01 55.80 1rye n LEU 176 Cb 0.38 -0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.47 1rye n LEU 176 CO 0.30 0.10 0.00 0.61 -1.33 0.00 0.00 177.39 177.07 1rye n GLY 177 N 1.35 -1.70 3.76 -0.72 0.00 -1.12 -0.93 105.19 105.83 1rye n GLY 177 Ca -0.01 -1.66 -0.41 0.00 0.00 0.00 0.00 46.02 43.94 1rye n GLY 177 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1rye s LYS 178 N 0.00 4.28 -0.09 1.61 2.20 -1.26 -4.65 119.74 121.83 1rye s LYS 178 Ca 0.00 2.32 -0.24 0.00 -0.36 0.00 0.00 55.97 57.68 1rye s LYS 178 Cb 0.00 -3.06 -0.03 0.00 -1.51 0.00 0.00 37.83 33.23 1rye s LYS 178 CO 0.00 -0.33 0.75 -0.51 -0.36 0.00 0.00 175.35 174.90 1rye s LEU 179 N -1.42 4.28 -0.00 5.43 1.43 -1.26 -1.88 118.68 125.26 1rye s LEU 179 Ca 0.53 1.21 0.00 0.00 -1.03 0.00 0.00 54.13 54.84 1rye s LEU 179 Cb -0.42 -3.15 -0.00 0.00 0.03 0.00 0.00 46.19 42.65 1rye s LEU 179 CO 0.52 -0.19 0.00 0.61 0.23 0.00 0.00 176.35 177.52 1rye n GLY 180 N 3.20 -0.01 3.42 -3.19 0.00 0.80 -4.26 105.19 105.14 1rye n GLY 180 Ca 0.01 -0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.96 1rye n GLY 180 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1rye s MET 181 N -2.01 0.44 -0.07 1.61 -2.45 -1.14 -1.99 119.30 113.69 1rye s MET 181 Ca -0.00 1.17 0.02 0.00 -1.25 0.00 0.00 55.69 55.63 1rye s MET 181 Cb 0.00 0.49 -0.03 0.00 1.25 0.00 0.00 34.83 36.54 1rye s MET 181 CO 0.01 -0.22 -0.10 0.08 1.05 0.00 0.00 175.02 175.84 1rye s VAL 182 N 2.57 3.43 -0.07 10.11 1.01 0.09 -0.75 120.40 136.79 1rye s VAL 182 Ca -0.04 -0.58 0.02 0.00 0.00 0.00 0.00 61.98 61.37 1rye s VAL 182 Cb -0.11 -2.38 0.02 0.00 0.00 0.00 0.00 36.38 33.90 1rye s VAL 182 CO -0.15 0.59 -0.10 -0.89 0.00 0.00 0.00 175.10 174.54 1rye s THR 183 N -0.69 1.05 0.11 3.92 2.01 0.11 -1.55 115.64 120.60 1rye s THR 183 Ca 0.10 -0.40 0.06 0.00 0.31 0.00 0.00 61.69 61.76 1rye s THR 183 Cb -0.11 -0.99 -0.04 0.00 0.01 0.00 0.00 72.50 71.37 1rye s THR 183 CO 0.01 0.35 -0.15 0.42 -0.69 0.00 0.00 174.62 174.56 1rye s THR 184 N 0.91 1.32 -0.17 -0.82 -4.23 -0.92 0.35 115.64 112.09 1rye s THR 184 Ca -0.10 -1.62 -0.09 0.00 -1.18 0.00 0.00 61.69 58.70 1rye s THR 184 Cb -0.15 -1.45 0.06 0.00 1.34 0.00 0.00 72.50 72.30 1rye s THR 184 CO 0.01 -0.35 0.40 -1.81 -0.54 0.00 0.00 174.62 172.33 1rye s ASP 185 N -2.27 -0.48 -0.06 3.99 1.01 -0.37 -2.41 116.67 116.08 1rye s ASP 185 Ca 0.07 0.87 -0.02 0.00 0.71 0.00 0.00 52.55 54.17 1rye s ASP 185 Cb -0.06 0.77 0.04 0.00 1.01 0.00 0.00 42.92 44.67 1rye s ASP 185 CO 0.03 -0.19 0.12 0.20 0.21 0.00 0.00 175.17 175.54 1rye s ASN 186 N 1.45 0.31 0.33 0.27 -0.87 -0.74 -1.31 114.94 114.38 1rye s ASN 186 Ca -0.09 0.24 -0.16 0.00 -1.57 0.00 0.00 52.86 51.27 1rye s ASN 186 Cb -0.09 0.13 0.03 0.00 -0.02 0.00 0.00 41.25 41.30 1rye s ASN 186 CO -0.12 -0.18 0.71 -0.94 -2.57 0.00 0.00 177.10 173.99 1rye s SER 187 N 1.59 -0.02 -0.23 -1.22 1.04 -0.19 -1.92 113.70 112.75 1rye s SER 187 Ca -0.04 -0.97 -0.30 0.00 0.48 0.00 0.00 55.95 55.12 1rye s SER 187 Cb -0.12 0.77 0.17 0.00 0.10 0.00 0.00 66.02 66.94 1rye s SER 187 CO -0.05 -1.49 1.23 -1.81 0.98 0.00 0.00 173.24 172.10 1rye s ASP 188 N -3.03 -0.15 -0.12 7.02 1.01 -0.90 -2.60 116.67 117.91 1rye s ASP 188 Ca 0.16 0.13 -0.29 0.00 0.71 0.00 0.00 52.55 53.26 1rye s ASP 188 Cb -0.05 0.13 -0.01 0.00 1.01 0.00 0.00 42.92 44.00 1rye s ASP 188 CO 0.10 -0.15 0.99 -0.69 0.21 0.00 0.00 175.17 175.63 1rye s VAL 189 N -1.28 4.79 0.00 -1.27 1.01 -1.03 -3.71 120.40 118.91 1rye s VAL 189 Ca 0.06 1.99 0.00 0.00 0.00 0.00 0.00 61.98 64.03 1rye s VAL 189 Cb -0.01 -4.29 0.00 0.00 0.00 0.00 0.00 36.38 32.08 1rye s VAL 189 CO -0.05 -0.00 0.00 0.80 0.00 0.00 0.00 175.10 175.85 1rye n MET 190 N 5.10 0.00 -0.81 2.72 1.56 -0.17 -4.93 117.12 120.60 1rye n MET 190 Ca 0.08 0.00 -0.32 0.00 -0.27 0.00 0.00 57.70 57.20 1rye n MET 190 Cb 0.49 0.00 -0.04 0.00 2.15 0.00 0.00 33.22 35.81 1rye n MET 190 CO 0.00 0.00 0.00 -3.47 -0.73 0.00 0.00 175.97 171.77 1rye n ASP 191 N 0.00 0.08 -2.50 6.12 -0.08 -1.26 -4.88 116.55 114.03 1rye n ASP 191 Ca 0.00 0.61 -0.28 0.00 -1.51 0.00 0.00 54.79 53.61 1rye n ASP 191 Cb 0.00 -0.48 0.00 0.00 2.34 0.00 0.00 41.12 42.98 1rye n ASP 191 CO 0.00 0.00 0.00 1.67 0.12 0.00 0.00 177.20 178.99 1rye n GLN 192 N 0.97 3.38 -2.41 -0.67 -0.06 -1.26 -4.86 117.38 112.47 1rye n GLN 192 Ca 0.11 -4.42 -0.05 0.00 -2.00 0.00 0.00 57.00 50.64 1rye n GLN 192 Cb 0.03 -2.25 0.02 0.00 -4.06 0.00 0.00 30.24 23.98 1rye n GLN 192 CO 0.00 0.00 0.00 0.09 -0.20 0.00 0.00 177.06 176.95 1rye n ASN 193 N -0.49 -4.75 -0.59 1.69 4.13 -1.26 -5.00 115.26 108.98 1rye n ASN 193 Ca 0.40 -0.25 -0.02 0.00 1.68 0.00 0.00 54.58 56.39 1rye n ASN 193 Cb 0.64 -3.16 -0.02 0.00 -1.54 0.00 0.00 39.78 35.70 1rye n ASN 193 CO 0.00 0.00 0.00 -0.90 0.28 0.00 0.00 177.26 176.64 1rye n ASP 194 N -2.05 -0.31 0.00 6.41 5.68 -1.26 -5.10 116.55 119.92 1rye n ASP 194 Ca -0.02 -1.10 0.00 0.00 -0.50 0.00 0.00 54.79 53.16 1rye n ASP 194 Cb 0.54 0.09 0.00 0.00 -1.14 0.00 0.00 41.12 40.61 1rye n ASP 194 CO 0.00 0.00 0.00 -2.65 -1.33 0.00 0.00 177.20 173.22 1rye n PRO 195 N 0.00 0.00 0.00 0.11 -0.02 -1.26 0.20 135.00 134.03 1rye n PRO 195 Ca -0.09 0.00 0.04 0.00 -2.02 0.00 0.00 63.50 61.43 1rye n PRO 195 Cb 0.48 0.00 0.22 0.00 -0.02 0.00 0.00 33.50 34.17 1rye n PRO 195 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1rye n ALA 196 N 0.00 1.86 0.98 3.55 0.00 -1.26 -2.61 120.51 123.03 1rye n ALA 196 Ca 0.00 -0.05 0.12 0.00 0.00 0.00 0.00 53.44 53.51 1rye n ALA 196 Cb 0.00 -1.12 0.32 0.00 0.00 0.00 0.00 19.45 18.65 1rye n ALA 196 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1rye n GLN 197 N -0.85 2.02 -3.77 0.00 -0.06 0.13 -4.78 117.38 110.06 1rye n GLN 197 Ca 0.05 -1.52 -0.37 0.00 -2.00 0.00 0.00 57.00 53.16 1rye n GLN 197 Cb 0.03 -1.45 -0.13 0.00 -4.06 0.00 0.00 30.24 24.63 1rye n GLN 197 CO 0.00 0.00 0.00 -1.14 -0.20 0.00 0.00 177.06 175.72 1rye s GLN 198 N -1.76 2.99 0.41 3.69 2.00 -1.07 -4.97 119.66 120.95 1rye s GLN 198 Ca 0.34 -0.92 0.09 0.00 -2.00 0.00 0.00 55.36 52.87 1rye s GLN 198 Cb 0.20 -3.36 0.90 0.00 0.80 0.00 0.00 33.01 31.55 1rye s GLN 198 CO 0.29 -0.48 2.03 0.11 -0.50 0.00 0.00 175.29 176.74 1rye h TRP 199 N 8.21 0.51 -0.35 1.67 5.08 -1.90 -0.57 115.95 128.60 1rye h TRP 199 Ca -0.30 0.01 0.10 0.00 1.08 0.00 0.00 58.89 59.78 1rye h TRP 199 Cb 1.12 -0.17 -0.01 0.00 -3.00 0.00 0.00 29.16 27.09 1rye h TRP 199 CO 0.61 0.29 0.33 0.00 -1.28 0.00 0.00 178.44 178.39 1rye h ARG 200 N 0.53 0.00 -0.45 0.12 3.08 -1.93 0.33 114.38 116.05 1rye h ARG 200 Ca 0.20 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.25 1rye h ARG 200 Cb 0.16 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.21 1rye h ARG 200 CO -0.05 0.00 0.00 1.28 -1.07 0.00 0.00 179.97 180.13 1rye n LEU 201 N -3.91 3.21 -4.30 3.04 4.77 -0.23 -4.76 117.00 114.82 1rye n LEU 201 Ca 0.06 -1.46 -0.38 0.00 -0.03 0.00 0.00 56.01 54.20 1rye n LEU 201 Cb 0.50 -0.29 -0.12 0.00 -2.33 0.00 0.00 43.42 41.17 1rye n LEU 201 CO 0.30 0.73 -0.26 -0.13 -1.33 0.00 0.00 177.39 176.70 1rye s ARG 202 N -1.41 2.77 0.25 3.23 1.81 0.12 -4.32 118.95 121.38 1rye s ARG 202 Ca 0.39 -1.08 -0.09 0.00 -1.72 0.00 0.00 55.73 53.23 1rye s ARG 202 Cb 0.22 -3.44 0.39 0.00 -0.45 0.00 0.00 34.95 31.67 1rye s ARG 202 CO 0.30 -0.60 1.61 -0.09 -0.68 0.00 0.00 175.30 175.84 1rye h ARG 203 N 8.23 0.03 0.00 3.54 2.43 -1.85 0.45 114.38 127.20 1rye h ARG 203 Ca -0.26 -0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 58.90 1rye h ARG 203 Cb 1.10 -0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.64 1rye h ARG 203 CO 0.60 0.02 -0.07 1.49 -1.51 0.00 0.00 179.97 180.50 1rye h GLU 204 N 0.03 0.00 0.04 0.20 4.81 -1.94 -0.25 114.58 117.47 1rye h GLU 204 Ca 0.40 0.00 -0.38 0.00 -0.13 0.00 0.00 59.36 59.25 1rye h GLU 204 Cb 0.66 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.99 1rye h GLU 204 CO -0.78 0.07 -2.27 1.28 -0.73 0.00 0.00 179.01 176.58 1rye n LEU 205 N -3.78 2.71 0.03 1.64 4.77 -0.03 -4.64 117.00 117.69 1rye n LEU 205 Ca -0.02 0.05 -0.03 0.00 -0.03 0.00 0.00 56.01 55.98 1rye n LEU 205 Cb 0.17 -0.97 -0.09 0.00 -2.33 0.00 0.00 43.42 40.20 1rye n LEU 205 CO 0.29 0.84 -0.28 0.00 -1.33 0.00 0.00 177.39 176.91 1rye h ALA 206 N -0.11 0.68 0.00 -1.18 0.00 -1.07 0.93 119.26 118.50 1rye h ALA 206 Ca -0.53 -1.02 0.00 0.00 0.00 0.00 0.00 54.91 53.36 1rye h ALA 206 Cb 1.88 0.29 0.00 0.00 0.00 0.00 0.00 17.79 19.96 1rye h ALA 206 CO -0.08 1.13 0.00 0.41 0.00 0.00 0.00 179.25 180.71 1rye n GLY 207 N 1.43 2.86 0.00 0.00 0.00 -0.11 -4.77 105.19 104.60 1rye n GLY 207 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 1rye n GLY 207 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rye n GLY 208 N -2.00 -1.16 0.00 -0.02 0.00 -1.26 -5.01 105.19 95.75 1rye n GLY 208 Ca 0.00 -0.91 0.00 0.00 0.00 0.00 0.00 46.02 45.11 1rye n GLY 208 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rye n GLY 209 N -0.00 1.41 0.37 -0.02 0.00 -1.26 -4.77 105.19 100.91 1rye n GLY 209 Ca 0.00 -0.51 0.13 0.00 0.00 0.00 0.00 46.02 45.64 1rye n GLY 209 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1rye h SER 210 N 0.00 0.70 -0.37 1.61 4.64 -1.69 -1.80 113.55 116.65 1rye h SER 210 Ca 0.00 0.06 -0.01 0.00 -0.47 0.00 0.00 61.79 61.37 1rye h SER 210 Cb 0.00 -0.07 -0.02 0.00 -0.31 0.00 0.00 62.40 62.01 1rye h SER 210 CO 0.00 0.30 0.18 0.25 -0.87 0.00 0.00 176.83 176.69 1rye h LEU 211 N 0.71 0.48 -1.67 5.97 5.85 -1.88 0.88 115.31 125.66 1rye h LEU 211 Ca 0.52 -0.13 -0.03 0.00 0.84 0.00 0.00 57.88 59.08 1rye h LEU 211 Cb 0.85 -0.12 -0.00 0.00 0.37 0.00 0.00 40.66 41.76 1rye h LEU 211 CO -0.28 0.47 -0.14 0.24 -0.34 0.00 0.00 178.44 178.40 1rye h MET 212 N 0.46 0.00 0.00 1.25 2.86 -1.64 0.51 114.93 118.37 1rye h MET 212 Ca 0.13 0.00 -0.40 0.00 -2.06 0.00 0.00 59.70 57.36 1rye h MET 212 Cb 0.12 0.00 -0.07 0.00 0.06 0.00 0.00 31.60 31.71 1rye h MET 212 CO -0.02 0.14 -2.45 -3.47 1.06 0.00 0.00 176.91 172.18 1rye n ASP 213 N -3.49 1.99 0.00 1.22 2.03 -0.98 -4.10 116.55 113.23 1rye n ASP 213 Ca -0.01 0.04 0.00 0.00 0.52 0.00 0.00 54.79 55.34 1rye n ASP 213 Cb 0.30 -0.54 0.00 0.00 -0.72 0.00 0.00 41.12 40.15 1rye n ASP 213 CO 0.00 0.00 0.00 2.30 -1.92 0.00 0.00 177.20 177.58 1rye n ILE 214 N -3.60 0.00 0.25 5.18 -5.35 0.23 -4.71 119.36 111.36 1rye n ILE 214 Ca -0.47 0.00 0.13 0.00 -0.27 0.00 0.00 62.75 62.14 1rye n ILE 214 Cb 0.93 0.13 0.65 0.00 -1.74 0.00 0.00 39.64 39.61 1rye n ILE 214 CO 0.00 0.00 0.00 1.23 -1.76 0.00 0.00 176.55 176.02 1rye h GLY 215 N 0.00 0.00 2.00 3.28 0.00 0.93 -2.29 103.07 106.99 1rye h GLY 215 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.30 1rye h GLY 215 CO 0.00 0.00 -0.12 1.19 0.00 0.00 0.00 176.54 177.61 1rye h ILE 216 N 0.00 0.92 -0.59 2.60 2.10 -0.19 -2.17 117.51 120.18 1rye h ILE 216 Ca -0.00 -0.45 -0.02 0.00 1.08 0.00 0.00 64.86 65.46 1rye h ILE 216 Cb 0.50 1.26 -0.03 0.00 -1.09 0.00 0.00 36.82 37.46 1rye h ILE 216 CO 0.02 0.12 0.28 1.88 -1.08 0.00 0.00 178.15 179.37 1rye h TYR 217 N 0.00 0.86 -0.47 2.19 0.05 -1.70 -0.60 116.97 117.30 1rye h TYR 217 Ca -0.00 -0.05 -0.10 0.00 0.05 0.00 0.00 58.73 58.63 1rye h TYR 217 Cb 0.25 -0.26 -0.02 0.00 1.01 0.00 0.00 36.73 37.71 1rye h TYR 217 CO 0.00 0.66 -0.12 0.78 -1.05 0.00 0.00 178.16 178.42 1rye h GLY 218 N 0.80 0.94 0.64 3.88 0.00 -1.53 0.91 103.07 108.71 1rye h GLY 218 Ca 0.20 -0.74 -0.01 0.00 0.00 0.00 0.00 47.33 46.79 1rye h GLY 218 CO -0.02 0.68 -0.01 -2.00 0.00 0.00 0.00 176.54 175.18 1rye h LEU 219 N 0.78 0.05 -0.45 3.11 5.85 -1.25 -0.30 115.31 123.09 1rye h LEU 219 Ca 0.12 -0.38 -0.06 0.00 0.84 0.00 0.00 57.88 58.40 1rye h LEU 219 Cb 0.64 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 41.64 1rye h LEU 219 CO 0.04 0.42 0.03 -1.13 -0.34 0.00 0.00 178.44 177.47 1rye h ASN 220 N -0.32 0.76 -0.27 1.25 -0.73 -1.14 -2.40 115.58 112.72 1rye h ASN 220 Ca 0.01 -0.29 0.00 0.00 1.87 0.00 0.00 56.30 57.89 1rye h ASN 220 Cb 0.40 -0.20 -0.01 0.00 0.27 0.00 0.00 38.32 38.78 1rye h ASN 220 CO 0.00 0.86 0.18 1.23 -0.37 0.00 0.00 177.43 179.32 1rye h GLY 221 N 0.63 0.38 0.54 1.57 0.00 -0.79 -0.94 103.07 104.46 1rye h GLY 221 Ca 0.13 -0.14 0.10 0.00 0.00 0.00 0.00 47.33 47.42 1rye h GLY 221 CO 0.02 0.14 0.51 -0.84 0.00 0.00 0.00 176.54 176.37 1rye h THR 222 N 0.36 0.93 0.05 4.70 2.02 -0.95 -0.20 112.91 119.83 1rye h THR 222 Ca 0.10 -0.30 -0.00 0.00 0.77 0.00 0.00 66.41 66.98 1rye h THR 222 Cb -0.04 -0.01 0.00 0.00 -1.74 0.00 0.00 68.15 66.36 1rye h THR 222 CO -0.02 0.16 -0.03 0.03 0.37 0.00 0.00 175.52 176.03 1rye h ARG 223 N 0.86 -0.07 0.00 6.66 3.08 -0.85 -1.25 114.38 122.81 1rye h ARG 223 Ca 0.42 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.47 1rye h ARG 223 Cb 0.36 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.43 1rye h ARG 223 CO -0.24 0.14 0.00 0.10 -1.07 0.00 0.00 179.97 178.90 1rye h TYR 224 N -0.27 0.00 0.02 3.04 -0.00 -0.91 0.42 116.97 119.27 1rye h TYR 224 Ca -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 58.73 58.66 1rye h TYR 224 Cb 0.24 0.00 0.01 0.00 0.00 0.00 0.00 36.73 36.98 1rye h TYR 224 CO -0.01 0.00 -0.27 -0.07 -0.00 0.00 0.00 178.16 177.82 1rye h LEU 225 N 0.00 0.20 -0.84 0.10 3.38 -0.91 -3.28 115.31 113.96 1rye h LEU 225 Ca 0.00 -0.85 -0.09 0.00 0.09 0.00 0.00 57.88 57.02 1rye h LEU 225 Cb 0.68 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.36 1rye h LEU 225 CO 0.00 1.03 -0.45 -0.07 0.09 0.00 0.00 178.44 179.04 1rye h LEU 226 N -0.61 0.00 -0.05 1.67 3.38 -1.21 -3.48 115.31 115.02 1rye h LEU 226 Ca -0.04 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.81 1rye h LEU 226 Cb 1.09 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.86 1rye h LEU 226 CO 0.05 0.45 -0.18 0.61 0.09 0.00 0.00 178.44 179.45 1rye n GLY 227 N 0.30 0.31 3.60 0.83 0.00 0.12 -5.02 105.19 105.33 1rye n GLY 227 Ca -0.00 -0.51 -0.07 0.00 0.00 0.00 0.00 46.02 45.44 1rye n GLY 227 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1rye s GLU 228 N -4.87 1.00 0.26 1.61 -1.05 -1.12 -4.98 118.70 109.56 1rye s GLU 228 Ca 0.09 -0.45 -0.01 0.00 -0.15 0.00 0.00 54.97 54.44 1rye s GLU 228 Cb -0.04 0.41 -0.04 0.00 -0.44 0.00 0.00 34.13 34.01 1rye s GLU 228 CO 0.11 -0.45 0.48 -1.21 0.95 0.00 0.00 175.26 175.14 1rye s GLU 229 N -3.24 3.54 0.26 -4.83 0.41 -1.26 -4.61 118.70 108.98 1rye s GLU 229 Ca 0.07 -0.25 -0.24 0.00 -0.41 0.00 0.00 54.97 54.15 1rye s GLU 229 Cb -0.01 -2.74 -0.09 0.00 -1.78 0.00 0.00 34.13 29.51 1rye s GLU 229 CO -0.05 0.29 0.84 -1.25 -0.49 0.00 0.00 175.26 174.59 1rye s PRO 230 N -3.65 4.46 -0.00 0.39 0.04 -1.26 -4.30 135.00 130.68 1rye s PRO 230 Ca 0.40 1.13 0.12 0.00 0.04 0.00 0.00 61.00 62.69 1rye s PRO 230 Cb -0.10 -2.90 -0.14 0.00 0.04 0.00 0.00 34.50 31.40 1rye s PRO 230 CO 0.31 0.37 0.45 0.44 0.04 0.00 0.00 177.00 178.61 1rye n ILE 231 N 0.78 0.00 -3.77 0.56 -5.35 -0.45 -4.36 119.36 106.77 1rye n ILE 231 Ca -0.01 -0.24 -0.13 0.00 -0.27 0.00 0.00 62.75 62.11 1rye n ILE 231 Cb 0.50 0.87 -0.10 0.00 -1.74 0.00 0.00 39.64 39.16 1rye n ILE 231 CO 0.00 0.00 0.00 -0.70 -1.76 0.00 0.00 176.55 174.09 1rye s GLU 232 N -2.22 0.44 0.03 6.28 2.12 -1.22 -1.06 118.70 123.06 1rye s GLU 232 Ca 0.03 0.23 0.01 0.00 0.36 0.00 0.00 54.97 55.60 1rye s GLU 232 Cb 0.09 0.20 -0.02 0.00 0.26 0.00 0.00 34.13 34.66 1rye s GLU 232 CO 0.48 -0.08 -0.05 0.08 -0.54 0.00 0.00 175.26 175.15 1rye s VAL 233 N -0.28 0.32 -0.02 3.70 1.01 -0.33 -2.20 120.40 122.60 1rye s VAL 233 Ca -0.04 -1.03 -0.04 0.00 0.00 0.00 0.00 61.98 60.87 1rye s VAL 233 Cb -0.03 -0.48 0.00 0.00 0.00 0.00 0.00 36.38 35.87 1rye s VAL 233 CO 0.01 -0.47 0.10 -0.13 0.00 0.00 0.00 175.10 174.62 1rye s ARG 234 N -1.63 0.25 0.12 2.72 0.52 -0.25 0.05 118.95 120.74 1rye s ARG 234 Ca -0.12 -0.10 -0.15 0.00 -0.52 0.00 0.00 55.73 54.84 1rye s ARG 234 Cb -0.09 0.11 0.03 0.00 0.52 0.00 0.00 34.95 35.51 1rye s ARG 234 CO -0.01 -0.05 0.37 0.00 0.02 0.00 0.00 175.30 175.63 1rye s ALA 235 N -0.55 -0.79 -0.07 2.13 0.00 -1.26 -0.03 121.76 121.19 1rye s ALA 235 Ca -0.06 -0.18 -0.05 0.00 0.00 0.00 0.00 51.96 51.67 1rye s ALA 235 Cb -0.04 0.67 0.03 0.00 0.00 0.00 0.00 23.12 23.78 1rye s ALA 235 CO 0.00 -0.63 0.18 -0.47 0.00 0.00 0.00 175.76 174.84 1rye s TYR 236 N -3.82 -0.21 0.06 0.00 5.04 0.81 -3.52 117.35 115.70 1rye s TYR 236 Ca 0.04 0.54 0.05 0.00 -2.44 0.00 0.00 57.07 55.26 1rye s TYR 236 Cb 0.02 0.02 -0.03 0.00 0.35 0.00 0.00 41.96 42.32 1rye s TYR 236 CO -0.11 -0.14 -0.14 -0.08 -1.34 0.00 0.00 175.55 173.74 1rye s THR 237 N 0.67 1.06 -0.18 4.34 -1.32 -1.26 0.51 115.64 119.47 1rye s THR 237 Ca -0.05 -1.18 -0.19 0.00 -1.21 0.00 0.00 61.69 59.07 1rye s THR 237 Cb -0.06 -1.01 0.05 0.00 -1.51 0.00 0.00 72.50 69.97 1rye s THR 237 CO -0.04 -0.16 0.52 -0.47 -2.21 0.00 0.00 174.62 172.27 1rye s TYR 238 N -1.13 -0.56 0.01 9.09 6.14 -0.34 -5.00 117.35 125.56 1rye s TYR 238 Ca -0.01 1.33 -0.02 0.00 0.64 0.00 0.00 57.07 59.00 1rye s TYR 238 Cb -0.09 0.20 -0.01 0.00 0.42 0.00 0.00 41.96 42.48 1rye s TYR 238 CO 0.02 -0.30 0.03 -1.12 0.64 0.00 0.00 175.55 174.81 1rye s SER 239 N 0.10 0.13 -0.11 4.32 0.01 -1.26 -2.90 113.70 113.99 1rye s SER 239 Ca -0.01 -0.31 -0.29 0.00 1.31 0.00 0.00 55.95 56.65 1rye s SER 239 Cb -0.04 0.13 -0.04 0.00 0.21 0.00 0.00 66.02 66.28 1rye s SER 239 CO 0.01 -0.26 1.57 -0.62 0.41 0.00 0.00 173.24 174.35 1rye s ASP 240 N -1.14 6.67 0.15 2.44 -1.08 -1.26 -4.87 116.67 117.58 1rye s ASP 240 Ca -0.12 2.01 0.12 0.00 -0.52 0.00 0.00 52.55 54.04 1rye s ASP 240 Cb -0.07 -2.53 0.62 0.00 -1.46 0.00 0.00 42.92 39.47 1rye s ASP 240 CO -0.00 -0.95 1.37 -0.81 0.52 0.00 0.00 175.17 175.30 1rye n PRO 241 N 7.12 0.07 -1.01 4.34 -0.04 -1.26 -1.73 135.00 142.49 1rye n PRO 241 Ca 0.17 0.52 -0.04 0.00 -0.04 0.00 0.00 63.50 64.11 1rye n PRO 241 Cb 0.44 -1.72 0.33 0.00 -0.04 0.00 0.00 33.50 32.51 1rye n PRO 241 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1rye n ASN 242 N -1.87 5.05 -4.16 3.54 3.02 -1.26 -4.85 115.26 114.72 1rye n ASN 242 Ca -0.00 -3.16 -0.34 0.00 -0.03 0.00 0.00 54.58 51.05 1rye n ASN 242 Cb 0.05 -0.74 -0.14 0.00 -0.61 0.00 0.00 39.78 38.34 1rye n ASN 242 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1rye s ASP 243 N -0.95 4.33 0.30 6.41 -1.08 -0.71 -4.98 116.67 120.00 1rye s ASP 243 Ca 0.55 -1.02 0.03 0.00 -0.52 0.00 0.00 52.55 51.60 1rye s ASP 243 Cb 0.44 -1.63 0.63 0.00 -1.46 0.00 0.00 42.92 40.89 1rye s ASP 243 CO 0.14 -0.15 1.84 -0.08 0.52 0.00 0.00 175.17 177.45 1rye h GLU 244 N 7.96 0.88 -0.57 4.34 4.81 -1.88 -2.70 114.58 127.42 1rye h GLU 244 Ca -0.29 -0.05 0.11 0.00 -0.13 0.00 0.00 59.36 59.00 1rye h GLU 244 Cb 1.09 -0.20 -0.11 0.00 0.63 0.00 0.00 28.75 30.16 1rye h GLU 244 CO 0.55 0.58 -0.16 0.00 -0.73 0.00 0.00 179.01 179.26 1rye h ARG 245 N 0.91 -0.02 -0.53 1.92 3.08 -1.94 -2.87 114.38 114.93 1rye h ARG 245 Ca 0.49 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.54 1rye h ARG 245 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.61 1rye h ARG 245 CO -0.25 -0.01 0.00 1.19 -1.07 0.00 0.00 179.97 179.83 1rye n PHE 246 N -5.41 0.74 0.11 3.04 3.72 -1.02 -4.41 117.46 114.23 1rye n PHE 246 Ca 0.06 -0.36 0.15 0.00 -0.05 0.00 0.00 57.45 57.26 1rye n PHE 246 Cb 0.31 -0.03 0.68 0.00 -0.94 0.00 0.00 39.48 39.50 1rye n PHE 246 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 176.76 176.99 1rye h VAL 247 N 2.99 0.82 0.00 -4.37 2.07 -1.51 -3.27 116.25 112.97 1rye h VAL 247 Ca 0.00 0.00 -0.32 0.00 0.82 0.00 0.00 66.70 67.20 1rye h VAL 247 Cb 0.75 0.84 -0.05 0.00 -1.52 0.00 0.00 31.29 31.31 1rye h VAL 247 CO 0.03 0.00 -2.11 -0.62 0.02 0.00 0.00 177.57 174.89 1rye n GLU 248 N -4.40 0.44 -4.35 1.57 1.02 -1.26 -5.05 120.64 108.62 1rye n GLU 248 Ca 0.05 0.16 -0.24 0.00 -0.02 0.00 0.00 57.16 57.10 1rye n GLU 248 Cb 0.40 -1.28 -0.09 0.00 -0.02 0.00 0.00 31.44 30.46 1rye n GLU 248 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1rye s VAL 249 N -2.37 3.09 0.60 2.62 -7.23 -1.24 -4.74 120.40 111.14 1rye s VAL 249 Ca -0.27 -2.01 -0.15 0.00 -1.81 0.00 0.00 61.98 57.74 1rye s VAL 249 Cb 0.09 -2.62 -0.03 0.00 0.56 0.00 0.00 36.38 34.38 1rye s VAL 249 CO 0.39 -0.32 1.06 -1.83 -0.31 0.00 0.00 175.10 174.08 1rye s GLU 250 N -3.43 3.28 0.00 4.82 1.03 -1.26 -4.41 118.70 118.73 1rye s GLU 250 Ca 0.29 1.18 0.00 0.00 0.03 0.00 0.00 54.97 56.47 1rye s GLU 250 Cb -0.07 -2.03 0.00 0.00 -0.80 0.00 0.00 34.13 31.24 1rye s GLU 250 CO 0.17 -0.84 0.00 -3.47 -1.33 0.00 0.00 175.26 169.80 1rye n ASP 251 N -2.14 0.00 -4.50 0.83 2.03 -1.26 -2.51 116.55 109.00 1rye n ASP 251 Ca 0.09 0.01 -0.34 0.00 0.52 0.00 0.00 54.79 55.07 1rye n ASP 251 Cb 0.53 -0.45 -0.12 0.00 -0.72 0.00 0.00 41.12 40.36 1rye n ASP 251 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1rye s ARG 252 N -0.89 3.59 -0.01 -0.67 0.52 -1.14 -2.52 118.95 117.82 1rye s ARG 252 Ca 0.00 -0.53 0.00 0.00 -0.52 0.00 0.00 55.73 54.68 1rye s ARG 252 Cb 0.00 -2.87 0.01 0.00 0.52 0.00 0.00 34.95 32.61 1rye s ARG 252 CO 0.00 0.27 -0.00 -1.50 0.02 0.00 0.00 175.30 174.09 1rye s ILE 253 N 0.26 0.06 -0.08 1.52 2.07 -1.07 -1.20 121.20 122.76 1rye s ILE 253 Ca -0.04 0.03 0.05 0.00 -1.41 0.00 0.00 60.65 59.28 1rye s ILE 253 Cb -0.14 -0.10 -0.01 0.00 0.13 0.00 0.00 42.46 42.34 1rye s ILE 253 CO 0.03 0.05 -0.24 -0.63 -1.91 0.00 0.00 174.94 172.24 1rye s ILE 254 N 0.33 2.13 -0.01 2.00 1.01 0.18 -2.49 121.20 124.35 1rye s ILE 254 Ca -0.03 -1.02 0.02 0.00 0.00 0.00 0.00 60.65 59.63 1rye s ILE 254 Cb -0.05 -1.79 -0.00 0.00 0.01 0.00 0.00 42.46 40.63 1rye s ILE 254 CO -0.01 0.56 -0.07 -1.66 0.00 0.00 0.00 174.94 173.76 1rye s TRP 255 N 0.07 0.68 -0.10 3.97 -2.14 -0.28 -0.14 118.94 121.01 1rye s TRP 255 Ca -0.10 -0.13 0.02 0.00 2.66 0.00 0.00 56.10 58.54 1rye s TRP 255 Cb -0.16 -0.45 -0.01 0.00 -3.10 0.00 0.00 33.47 29.76 1rye s TRP 255 CO 0.06 -0.02 -0.17 -1.14 -2.66 0.00 0.00 176.95 173.02 1rye s GLN 256 N -0.14 3.10 0.28 3.25 -0.44 0.96 -1.42 119.66 125.24 1rye s GLN 256 Ca 0.02 -0.76 0.07 0.00 -2.50 0.00 0.00 55.36 52.20 1rye s GLN 256 Cb -0.03 -2.46 -0.06 0.00 -1.64 0.00 0.00 33.01 28.82 1rye s GLN 256 CO -0.00 0.28 -0.07 -1.64 0.50 0.00 0.00 175.29 174.35 1rye s MET 257 N 0.15 1.55 0.03 1.67 -1.94 -0.34 -1.09 119.30 119.33 1rye s MET 257 Ca -0.09 -1.78 0.03 0.00 -1.71 0.00 0.00 55.69 52.14 1rye s MET 257 Cb -0.15 -1.20 -0.02 0.00 2.01 0.00 0.00 34.83 35.46 1rye s MET 257 CO 0.06 0.07 -0.10 0.50 -0.01 0.00 0.00 175.02 175.53 1rye s ARG 258 N -3.71 0.70 0.35 2.03 3.52 -0.93 -2.12 118.95 118.79 1rye s ARG 258 Ca 0.29 -0.67 0.09 0.00 -0.13 0.00 0.00 55.73 55.32 1rye s ARG 258 Cb 0.03 -0.63 -0.06 0.00 -1.56 0.00 0.00 34.95 32.73 1rye s ARG 258 CO 0.12 0.15 -0.04 -0.06 -0.81 0.00 0.00 175.30 174.66 1rye s PHE 259 N -0.91 2.48 -0.37 5.12 0.40 -0.48 -1.34 117.98 122.87 1rye s PHE 259 Ca -0.02 -0.48 0.23 0.00 -0.60 0.00 0.00 56.93 56.06 1rye s PHE 259 Cb -0.08 -1.46 1.06 0.00 0.51 0.00 0.00 43.02 43.06 1rye s PHE 259 CO 0.01 0.52 1.71 -2.13 0.70 0.00 0.00 175.22 176.03 1rye n ARG 260 N -0.88 0.19 0.00 0.44 0.63 -1.26 -1.47 116.66 114.30 1rye n ARG 260 Ca -0.05 0.50 0.12 0.00 -0.92 0.00 0.00 57.85 57.51 1rye n ARG 260 Cb 0.63 -1.92 0.31 0.00 0.45 0.00 0.00 32.46 31.94 1rye n ARG 260 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 1rye n SER 261 N -2.28 0.49 0.00 6.15 3.41 -1.26 -4.92 113.62 115.21 1rye n SER 261 Ca 0.01 -0.23 0.00 0.00 -0.26 0.00 0.00 58.87 58.39 1rye n SER 261 Cb 0.17 0.15 0.00 0.00 -0.26 0.00 0.00 64.21 64.27 1rye n SER 261 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1rye n GLY 262 N 1.48 0.27 3.76 5.00 0.00 -0.54 -5.06 105.19 110.10 1rye n GLY 262 Ca 0.07 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.75 1rye n GLY 262 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rye s ALA 263 N -2.00 2.41 0.17 4.61 0.00 -1.26 -4.78 121.76 120.91 1rye s ALA 263 Ca 0.00 0.66 0.04 0.00 0.00 0.00 0.00 51.96 52.66 1rye s ALA 263 Cb 0.00 -3.36 -0.05 0.00 0.00 0.00 0.00 23.12 19.71 1rye s ALA 263 CO 0.00 -1.37 -0.07 -0.51 0.00 0.00 0.00 175.76 173.81 1rye s LEU 264 N -4.82 2.43 0.03 0.00 1.43 -0.84 -1.38 118.68 115.53 1rye s LEU 264 Ca 0.69 -1.07 -0.15 0.00 -1.03 0.00 0.00 54.13 52.57 1rye s LEU 264 Cb -0.23 -0.33 0.02 0.00 0.03 0.00 0.00 46.19 45.69 1rye s LEU 264 CO 0.41 -0.38 0.32 -0.94 0.23 0.00 0.00 176.35 175.99 1rye s SER 265 N -3.21 -0.16 -0.02 2.29 1.04 -0.90 -0.73 113.70 112.01 1rye s SER 265 Ca 0.20 -0.11 -0.01 0.00 0.48 0.00 0.00 55.95 56.52 1rye s SER 265 Cb 0.03 0.36 0.02 0.00 0.10 0.00 0.00 66.02 66.53 1rye s SER 265 CO 0.03 -0.59 0.04 -1.38 0.98 0.00 0.00 173.24 172.32 1rye s HIS 266 N -2.29 -0.02 0.25 5.02 -3.43 -0.59 -1.20 115.29 113.03 1rye s HIS 266 Ca -0.07 0.14 -0.13 0.00 -0.80 0.00 0.00 55.06 54.21 1rye s HIS 266 Cb -0.02 -0.11 -0.00 0.00 -1.43 0.00 0.00 32.58 31.02 1rye s HIS 266 CO -0.02 -0.06 0.48 0.20 -2.00 0.00 0.00 174.74 173.34 1rye s GLY 267 N 0.60 0.54 0.10 -1.38 0.00 -0.50 -2.18 107.32 104.50 1rye s GLY 267 Ca -0.05 -0.88 -0.22 0.00 0.00 0.00 0.00 44.72 43.56 1rye s GLY 267 CO -0.02 -0.63 0.55 0.00 0.00 0.00 0.00 173.10 173.00 1rye s ALA 268 N -4.00 -1.42 0.09 3.20 0.00 -1.01 -1.12 121.76 117.49 1rye s ALA 268 Ca 0.22 0.52 0.06 0.00 0.00 0.00 0.00 51.96 52.76 1rye s ALA 268 Cb -0.01 0.61 -0.03 0.00 0.00 0.00 0.00 23.12 23.69 1rye s ALA 268 CO 0.09 -0.63 -0.15 -1.54 0.00 0.00 0.00 175.76 173.53 1rye s SER 269 N -2.37 1.92 -0.00 0.00 1.04 -1.04 -1.80 113.70 111.46 1rye s SER 269 Ca -0.02 -0.69 -0.03 0.00 0.48 0.00 0.00 55.95 55.70 1rye s SER 269 Cb -0.00 -0.07 -0.00 0.00 0.10 0.00 0.00 66.02 66.04 1rye s SER 269 CO -0.07 -0.07 0.05 -0.55 0.98 0.00 0.00 173.24 173.58 1rye s SER 270 N -1.98 0.05 0.00 7.02 0.15 -0.81 -2.61 113.70 115.52 1rye s SER 270 Ca 0.03 -0.14 0.10 0.00 0.70 0.00 0.00 55.95 56.63 1rye s SER 270 Cb -0.08 0.14 0.09 0.00 -1.71 0.00 0.00 66.02 64.45 1rye s SER 270 CO 0.03 -0.19 0.84 -1.22 1.20 0.00 0.00 173.24 173.90 1rye n TYR 271 N 2.23 0.02 -0.31 3.44 4.01 -1.05 -2.15 117.16 123.35 1rye n TYR 271 Ca -0.18 -0.02 0.03 0.00 -0.16 0.00 0.00 57.90 57.56 1rye n TYR 271 Cb 0.57 -0.00 0.04 0.00 -0.31 0.00 0.00 39.34 39.64 1rye n TYR 271 CO 0.00 0.00 0.00 -1.13 -0.46 0.00 0.00 176.86 175.27 1rye n SER 272 N 0.56 2.10 -4.22 7.72 3.41 -1.24 -1.00 113.62 120.94 1rye n SER 272 Ca 0.06 -2.31 -0.19 0.00 -0.26 0.00 0.00 58.87 56.17 1rye n SER 272 Cb 0.26 -0.12 -0.12 0.00 -0.26 0.00 0.00 64.21 63.97 1rye n SER 272 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1rye s THR 273 N -1.54 1.28 0.92 6.66 -4.23 -1.26 -4.87 115.64 112.60 1rye s THR 273 Ca 0.09 -1.56 -0.12 0.00 -1.18 0.00 0.00 61.69 58.92 1rye s THR 273 Cb 0.08 -1.37 0.07 0.00 1.34 0.00 0.00 72.50 72.62 1rye s THR 273 CO 0.01 -0.32 0.70 0.41 -0.54 0.00 0.00 174.62 174.88 1rye n THR 274 N 0.84 0.27 -1.38 3.99 -1.04 -1.26 -2.11 114.28 113.58 1rye n THR 274 Ca -0.18 -0.15 -0.54 0.00 -2.04 0.00 0.00 64.05 61.14 1rye n THR 274 Cb 0.56 -0.79 -0.08 0.00 -1.82 0.00 0.00 70.33 68.20 1rye n THR 274 CO 0.00 0.00 0.00 0.41 -0.64 0.00 0.00 175.07 174.84 1rye n THR 275 N -3.71 0.00 -3.67 12.58 -1.04 -1.26 -4.29 114.28 112.90 1rye n THR 275 Ca 0.09 0.00 -0.08 0.00 -2.04 0.00 0.00 64.05 62.02 1rye n THR 275 Cb 0.53 -0.19 -0.09 0.00 -1.82 0.00 0.00 70.33 68.75 1rye n THR 275 CO 0.00 0.00 0.00 -0.89 -0.64 0.00 0.00 175.07 173.54 1rye s THR 276 N 1.15 -0.15 -0.39 12.58 2.01 -1.07 -4.94 115.64 124.83 1rye s THR 276 Ca 0.83 0.06 0.03 0.00 0.31 0.00 0.00 61.69 62.93 1rye s THR 276 Cb -1.18 -0.77 0.16 0.00 0.01 0.00 0.00 72.50 70.72 1rye s THR 276 CO 0.59 0.03 0.39 -0.55 -0.69 0.00 0.00 174.62 174.39 1rye s SER 277 N 1.72 1.05 -0.08 3.53 0.15 -1.24 -1.02 113.70 117.81 1rye s SER 277 Ca -0.09 -1.86 -0.00 0.00 0.70 0.00 0.00 55.95 54.70 1rye s SER 277 Cb -0.08 0.49 0.02 0.00 -1.71 0.00 0.00 66.02 64.74 1rye s SER 277 CO -0.16 -0.23 -0.04 -0.60 1.20 0.00 0.00 173.24 173.41 1rye s ARG 278 N 1.14 1.06 0.17 5.44 3.52 -0.42 -1.37 118.95 128.49 1rye s ARG 278 Ca 0.21 -0.10 0.07 0.00 -0.13 0.00 0.00 55.73 55.78 1rye s ARG 278 Cb -0.12 -1.21 -0.04 0.00 -1.56 0.00 0.00 34.95 32.02 1rye s ARG 278 CO -0.05 -0.23 0.01 -0.06 -0.81 0.00 0.00 175.30 174.16 1rye s PHE 279 N 1.60 2.87 -0.16 5.12 0.08 -0.61 -1.24 117.98 125.65 1rye s PHE 279 Ca 0.01 -0.12 -0.07 0.00 0.12 0.00 0.00 56.93 56.86 1rye s PHE 279 Cb -0.13 -1.39 0.06 0.00 -0.57 0.00 0.00 43.02 40.99 1rye s PHE 279 CO -0.05 0.52 0.35 0.45 -0.10 0.00 0.00 175.22 176.39 1rye s SER 280 N -2.95 -0.25 -0.15 1.36 0.15 0.16 -2.24 113.70 109.79 1rye s SER 280 Ca 0.28 0.79 0.00 0.00 0.70 0.00 0.00 55.95 57.72 1rye s SER 280 Cb -0.09 0.82 0.03 0.00 -1.71 0.00 0.00 66.02 65.06 1rye s SER 280 CO 0.19 -0.20 -0.10 -0.69 1.20 0.00 0.00 173.24 173.63 1rye s VAL 281 N 1.83 1.33 -0.17 4.45 1.01 -0.68 0.05 120.40 128.22 1rye s VAL 281 Ca -0.06 -0.56 -0.06 0.00 0.00 0.00 0.00 61.98 61.30 1rye s VAL 281 Cb -0.10 -1.33 -0.04 0.00 0.00 0.00 0.00 36.38 34.91 1rye s VAL 281 CO -0.11 0.34 0.04 -1.10 0.00 0.00 0.00 175.10 174.27 1rye s GLN 282 N 1.57 3.83 0.39 2.72 -0.21 0.08 0.13 119.66 128.16 1rye s GLN 282 Ca 0.04 -0.38 0.02 0.00 0.02 0.00 0.00 55.36 55.06 1rye s GLN 282 Cb -0.13 -3.12 -0.01 0.00 1.00 0.00 0.00 33.01 30.75 1rye s GLN 282 CO -0.09 0.32 0.07 0.41 -2.12 0.00 0.00 175.29 173.87 1rye n GLY 283 N 3.38 3.50 0.09 3.09 0.00 -0.55 -0.14 105.19 114.55 1rye n GLY 283 Ca -0.17 -2.21 0.14 0.00 0.00 0.00 0.00 46.02 43.78 1rye n GLY 283 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1rye n ASP 284 N -1.44 0.40 -0.09 1.61 5.68 -0.79 -4.06 116.55 117.86 1rye n ASP 284 Ca -0.11 -0.44 -0.16 0.00 -0.50 0.00 0.00 54.79 53.58 1rye n ASP 284 Cb 0.53 -0.10 -0.07 0.00 -1.14 0.00 0.00 41.12 40.34 1rye n ASP 284 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 1rye n LYS 285 N -1.05 0.42 -3.95 0.11 5.02 -0.11 -4.98 118.16 113.62 1rye n LYS 285 Ca 0.13 0.14 -0.11 0.00 -2.02 0.00 0.00 58.31 56.45 1rye n LYS 285 Cb 0.28 -1.27 -0.02 0.00 -0.02 0.00 0.00 35.03 34.01 1rye n LYS 285 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1rye s ALA 286 N -2.35 -0.17 -0.06 7.82 0.00 -0.90 -4.29 121.76 121.81 1rye s ALA 286 Ca -0.25 -0.99 0.05 0.00 0.00 0.00 0.00 51.96 50.77 1rye s ALA 286 Cb 0.08 0.95 -0.00 0.00 0.00 0.00 0.00 23.12 24.14 1rye s ALA 286 CO 0.37 -0.90 -0.21 0.08 0.00 0.00 0.00 175.76 175.10 1rye s VAL 287 N -3.14 1.76 -0.10 0.00 1.01 -0.19 -1.48 120.40 118.26 1rye s VAL 287 Ca 0.22 -0.89 -0.06 0.00 0.00 0.00 0.00 61.98 61.25 1rye s VAL 287 Cb -0.03 -1.51 -0.04 0.00 0.00 0.00 0.00 36.38 34.80 1rye s VAL 287 CO 0.13 0.50 0.13 -0.22 0.00 0.00 0.00 175.10 175.64 1rye s LEU 288 N 0.08 4.30 -0.11 3.92 2.96 0.12 -1.10 118.68 128.85 1rye s LEU 288 Ca -0.08 0.41 -0.01 0.00 -0.22 0.00 0.00 54.13 54.23 1rye s LEU 288 Cb -0.14 -2.14 0.03 0.00 0.50 0.00 0.00 46.19 44.45 1rye s LEU 288 CO 0.04 0.38 -0.01 -0.22 -1.32 0.00 0.00 176.35 175.22 1rye s LEU 289 N -1.18 0.88 -0.24 -0.68 2.96 0.13 -1.69 118.68 118.87 1rye s LEU 289 Ca 0.17 -0.31 -0.04 0.00 -0.22 0.00 0.00 54.13 53.73 1rye s LEU 289 Cb -0.12 -0.58 -0.00 0.00 0.50 0.00 0.00 46.19 45.99 1rye s LEU 289 CO 0.06 -0.20 -0.02 -0.04 -1.32 0.00 0.00 176.35 174.83 1rye s MET 290 N 1.88 3.26 -0.30 1.98 -1.94 -0.95 0.30 119.30 123.53 1rye s MET 290 Ca 0.04 -0.71 -0.04 0.00 -1.71 0.00 0.00 55.69 53.27 1rye s MET 290 Cb -0.13 -3.07 0.19 0.00 2.01 0.00 0.00 34.83 33.82 1rye s MET 290 CO -0.06 -0.27 0.76 0.34 -0.01 0.00 0.00 175.02 175.78 1rye s ASP 291 N 1.46 -1.11 0.39 3.03 2.15 0.06 -1.57 116.67 121.09 1rye s ASP 291 Ca 0.04 0.50 -0.27 0.00 0.43 0.00 0.00 52.55 53.26 1rye s ASP 291 Cb -0.15 1.85 -0.09 0.00 -0.30 0.00 0.00 42.92 44.23 1rye s ASP 291 CO -0.02 -0.21 1.37 -2.84 -0.17 0.00 0.00 175.17 173.30 1rye s PRO 292 N 2.89 4.01 -0.21 4.34 0.02 -1.26 -4.29 135.00 140.50 1rye s PRO 292 Ca 0.14 2.31 0.13 0.00 0.02 0.00 0.00 61.00 63.60 1rye s PRO 292 Cb -0.11 -2.84 -0.23 0.00 0.02 0.00 0.00 34.50 31.34 1rye s PRO 292 CO -0.20 -0.51 0.01 0.00 -0.33 0.00 0.00 177.00 175.97 1rye n ALA 293 N 0.26 1.48 -2.66 -1.55 0.00 -0.47 -2.02 120.51 115.54 1rye n ALA 293 Ca 0.03 -1.25 -0.00 0.00 0.00 0.00 0.00 53.44 52.21 1rye n ALA 293 Cb 0.42 -0.18 0.04 0.00 0.00 0.00 0.00 19.45 19.73 1rye n ALA 293 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1rye n THR 294 N -2.91 1.03 -1.46 0.00 -2.24 -1.26 -4.87 114.28 102.58 1rye n THR 294 Ca -0.36 -2.49 -0.29 0.00 -2.27 0.00 0.00 64.05 58.63 1rye n THR 294 Cb 1.11 1.02 0.18 0.00 -2.10 0.00 0.00 70.33 70.55 1rye n THR 294 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1rye s GLY 295 N -3.29 1.62 0.01 3.38 0.00 -1.26 -5.01 107.32 102.77 1rye s GLY 295 Ca 0.31 -0.80 0.00 0.00 0.00 0.00 0.00 44.72 44.23 1rye s GLY 295 CO -0.07 -0.09 0.87 -0.97 0.00 0.00 0.00 173.10 172.85 1rye h TYR 296 N -1.90 0.33 0.00 1.90 0.05 -2.00 -3.45 116.97 111.89 1rye h TYR 296 Ca -0.48 -0.24 0.00 0.00 0.05 0.00 0.00 58.73 58.06 1rye h TYR 296 Cb 1.30 -0.01 0.00 0.00 1.01 0.00 0.00 36.73 39.03 1rye h TYR 296 CO -0.79 1.29 0.00 0.66 -1.05 0.00 0.00 178.16 178.27 1rye n TYR 297 N -3.38 0.00 -4.01 4.88 4.01 -1.26 -4.94 117.16 112.46 1rye n TYR 297 Ca -0.15 0.00 -0.31 0.00 -0.16 0.00 0.00 57.90 57.28 1rye n TYR 297 Cb 1.03 -0.01 -0.15 0.00 -0.31 0.00 0.00 39.34 39.90 1rye n TYR 297 CO 0.00 0.00 0.00 -0.65 -0.46 0.00 0.00 176.86 175.75 1rye s GLN 298 N -0.32 2.00 0.15 -0.72 -1.52 -1.26 -4.77 119.66 113.22 1rye s GLN 298 Ca 0.00 -1.06 -0.16 0.00 -1.95 0.00 0.00 55.36 52.20 1rye s GLN 298 Cb 0.00 -2.64 -0.07 0.00 -0.22 0.00 0.00 33.01 30.08 1rye s GLN 298 CO 0.00 -0.52 0.58 -0.80 -0.25 0.00 0.00 175.29 174.29 1rye s ASN 299 N 1.29 6.89 -0.06 5.90 0.01 -1.26 -4.65 114.94 123.06 1rye s ASN 299 Ca -0.05 1.15 0.04 0.00 -0.71 0.00 0.00 52.86 53.29 1rye s ASN 299 Cb -0.18 -2.32 -0.00 0.00 0.41 0.00 0.00 41.25 39.16 1rye s ASN 299 CO -0.07 0.11 -0.19 -0.76 -1.51 0.00 0.00 177.10 174.69 1rye s LEU 300 N -1.86 1.92 0.01 0.60 1.43 -0.86 -4.91 118.68 115.01 1rye s LEU 300 Ca 0.37 -0.40 0.07 0.00 -1.03 0.00 0.00 54.13 53.15 1rye s LEU 300 Cb -0.16 -1.08 -0.02 0.00 0.03 0.00 0.00 46.19 44.96 1rye s LEU 300 CO 0.19 0.14 -0.23 0.27 0.23 0.00 0.00 176.35 176.96 1rye s ILE 301 N 0.18 1.80 0.04 -0.59 -4.36 -1.26 -0.76 121.20 116.25 1rye s ILE 301 Ca -0.09 -1.11 0.03 0.00 -0.26 0.00 0.00 60.65 59.23 1rye s ILE 301 Cb -0.14 -1.52 -0.02 0.00 1.25 0.00 0.00 42.46 42.03 1rye s ILE 301 CO 0.04 0.38 -0.10 -0.55 0.24 0.00 0.00 174.94 174.96 1rye s SER 302 N -0.85 1.09 -0.08 4.36 0.15 0.15 -0.72 113.70 117.79 1rye s SER 302 Ca 0.09 -0.51 0.03 0.00 0.70 0.00 0.00 55.95 56.26 1rye s SER 302 Cb -0.09 -0.01 0.00 0.00 -1.71 0.00 0.00 66.02 64.22 1rye s SER 302 CO 0.00 -0.13 -0.19 -0.69 1.20 0.00 0.00 173.24 173.44 1rye s VAL 303 N -1.18 1.67 -0.20 4.45 1.01 0.18 0.19 120.40 126.52 1rye s VAL 303 Ca -0.06 -0.80 0.01 0.00 0.00 0.00 0.00 61.98 61.14 1rye s VAL 303 Cb -0.09 -1.46 0.04 0.00 0.00 0.00 0.00 36.38 34.87 1rye s VAL 303 CO 0.01 0.47 -0.14 -1.10 0.00 0.00 0.00 175.10 174.34 1rye s GLN 304 N 0.42 2.41 -0.08 2.72 -0.21 -0.26 -1.44 119.66 123.23 1rye s GLN 304 Ca -0.16 -0.93 -0.01 0.00 0.02 0.00 0.00 55.36 54.29 1rye s GLN 304 Cb -0.17 -2.54 -0.03 0.00 1.00 0.00 0.00 33.01 31.27 1rye s GLN 304 CO 0.06 -0.37 -0.01 0.95 -2.12 0.00 0.00 175.29 173.80 1rye s THR 305 N 1.30 4.21 0.17 -0.19 -4.23 -1.26 -1.02 115.64 114.63 1rye s THR 305 Ca -0.00 -0.31 -0.34 0.00 -1.18 0.00 0.00 61.69 59.86 1rye s THR 305 Cb -0.16 -2.77 -0.14 0.00 1.34 0.00 0.00 72.50 70.77 1rye s THR 305 CO -0.09 0.59 1.45 -2.65 -0.54 0.00 0.00 174.62 173.37 1rye n PRO 306 N 2.09 1.85 0.00 3.99 -0.02 -1.26 -2.52 135.00 139.12 1rye n PRO 306 Ca -0.18 0.66 0.00 0.00 -2.02 0.00 0.00 63.50 61.96 1rye n PRO 306 Cb 0.53 -2.35 0.00 0.00 -0.02 0.00 0.00 33.50 31.66 1rye n PRO 306 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1rye n GLY 307 N 2.77 2.30 3.81 -1.23 0.00 -1.26 -5.00 105.19 106.58 1rye n GLY 307 Ca 0.15 -0.48 -0.29 0.00 0.00 0.00 0.00 46.02 45.40 1rye n GLY 307 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1rye s HIS 308 N -0.25 2.00 0.00 1.61 3.76 -1.05 -5.07 115.29 116.30 1rye s HIS 308 Ca 0.00 0.65 0.00 0.00 -0.15 0.00 0.00 55.06 55.56 1rye s HIS 308 Cb 0.00 -3.60 0.00 0.00 1.11 0.00 0.00 32.58 30.09 1rye s HIS 308 CO 0.00 -2.62 0.00 0.00 -0.85 0.00 0.00 174.74 171.27 1rye n ALA 309 N -3.88 0.00 -2.72 -1.40 0.00 -1.26 -4.70 120.51 106.55 1rye n ALA 309 Ca 0.10 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 53.14 1rye n ALA 309 Cb 0.60 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.94 1rye n ALA 309 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.50 178.71 1rye s ASN 310 N -1.00 5.79 -0.05 0.00 2.47 -1.26 -4.34 114.94 116.55 1rye s ASN 310 Ca 0.00 -0.68 -0.17 0.00 0.42 0.00 0.00 52.86 52.42 1rye s ASN 310 Cb 0.00 -2.06 -0.05 0.00 -1.45 0.00 0.00 41.25 37.69 1rye s ASN 310 CO 0.00 -0.29 0.47 -1.10 -3.72 0.00 0.00 177.10 172.45 1rye s GLN 311 N 1.63 4.19 0.18 0.43 1.11 -0.52 -4.92 119.66 121.75 1rye s GLN 311 Ca 0.04 0.47 -0.06 0.00 0.01 0.00 0.00 55.36 55.83 1rye s GLN 311 Cb -0.18 -3.34 -0.06 0.00 -1.01 0.00 0.00 33.01 28.42 1rye s GLN 311 CO 0.08 0.40 0.43 -1.12 0.01 0.00 0.00 175.29 175.09 1rye s SER 312 N -0.17 6.53 -0.26 5.90 0.01 -1.26 0.51 113.70 124.96 1rye s SER 312 Ca 0.26 0.69 -0.10 0.00 1.31 0.00 0.00 55.95 58.10 1rye s SER 312 Cb -0.16 -2.13 -0.05 0.00 0.21 0.00 0.00 66.02 63.89 1rye s SER 312 CO 0.12 0.00 0.15 -0.32 0.41 0.00 0.00 173.24 173.61 1rye s MET 313 N -2.76 3.94 0.00 12.44 1.75 0.10 -4.90 119.30 129.87 1rye s MET 313 Ca 0.43 -0.33 0.00 0.00 -1.25 0.00 0.00 55.69 54.54 1rye s MET 313 Cb -0.12 -3.53 0.00 0.00 2.84 0.00 0.00 34.83 34.02 1rye s MET 313 CO 0.24 -0.07 0.00 0.00 -0.65 0.00 0.00 175.02 174.54 1rye n MET 314 N 4.68 0.00 -0.87 4.11 0.00 -1.26 -4.70 117.12 119.08 1rye n MET 314 Ca -0.15 0.00 -0.29 0.00 0.00 0.00 0.00 57.70 57.26 1rye n MET 314 Cb 0.52 0.00 0.20 0.00 0.00 0.00 0.00 33.22 33.94 1rye n MET 314 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 175.97 173.83 1rye s PRO 320 N 0.00 -0.02 -0.53 3.17 0.02 -1.26 -5.04 135.00 131.34 1rye s PRO 320 Ca 0.00 0.77 0.01 0.00 0.02 0.00 0.00 61.00 61.80 1rye s PRO 320 Cb 0.00 -1.66 0.47 0.00 0.02 0.00 0.00 34.50 33.33 1rye s PRO 320 CO 0.00 -3.10 1.77 0.00 -0.33 0.00 0.00 177.00 175.34 1rye n ALA 321 N -4.47 5.82 0.00 -1.55 0.00 -1.26 -4.65 120.51 114.40 1rye n ALA 321 Ca 0.05 -3.50 0.00 0.00 0.00 0.00 0.00 53.44 49.99 1rye n ALA 321 Cb 0.55 -1.30 0.00 0.00 0.00 0.00 0.00 19.45 18.70 1rye n ALA 321 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1rye n ASN 322 N -0.89 0.00 -1.48 0.00 6.94 -1.26 -4.61 115.26 113.95 1rye n ASN 322 Ca 0.56 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 55.12 1rye n ASN 322 Cb 0.84 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 38.26 1rye n ASN 322 CO 0.00 0.00 0.00 -0.46 -1.03 0.00 0.00 177.26 175.77 1rye n ASN 323 N -0.84 0.00 -0.20 0.53 2.04 -1.26 -4.44 115.26 111.09 1rye n ASN 323 Ca 0.00 -0.07 -0.01 0.00 -0.44 0.00 0.00 54.58 54.07 1rye n ASN 323 Cb 0.00 0.00 0.10 0.00 -2.53 0.00 0.00 39.78 37.35 1rye n ASN 323 CO 0.00 0.00 0.00 0.06 -0.44 0.00 0.00 177.26 176.88 1rye h GLN 324 N 1.62 0.44 -0.11 -3.83 3.07 -1.90 0.91 115.11 115.31 1rye h GLN 324 Ca 0.00 -0.03 -0.00 0.00 0.09 0.00 0.00 58.65 58.71 1rye h GLN 324 Cb 0.00 -0.10 -0.01 0.00 0.08 0.00 0.00 27.48 27.45 1rye h GLN 324 CO 0.00 0.29 0.06 0.74 0.09 0.00 0.00 178.83 180.01 1rye h PHE 325 N 0.46 0.16 -0.24 0.06 0.04 -1.88 -0.35 116.94 115.20 1rye h PHE 325 Ca 0.30 -0.01 -0.03 0.00 2.80 0.00 0.00 57.97 61.03 1rye h PHE 325 Cb 0.33 -0.05 -0.01 0.00 2.20 0.00 0.00 35.95 38.42 1rye h PHE 325 CO -0.15 0.20 0.03 0.77 -0.60 0.00 0.00 178.31 178.57 1rye h SER 326 N 0.07 0.39 -0.95 2.17 0.02 -1.65 -2.46 113.55 111.15 1rye h SER 326 Ca 0.04 -0.27 0.16 0.00 -0.84 0.00 0.00 61.79 60.88 1rye h SER 326 Cb 0.10 -0.10 -0.08 0.00 0.14 0.00 0.00 62.40 62.45 1rye h SER 326 CO -0.01 0.57 0.60 0.00 -1.14 0.00 0.00 176.83 176.85 1rye h ALA 327 N 0.84 1.79 -0.15 3.77 0.00 0.10 -2.27 119.26 123.35 1rye h ALA 327 Ca 0.07 0.03 -0.08 0.00 0.00 0.00 0.00 54.91 54.94 1rye h ALA 327 Cb 0.35 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 1rye h ALA 327 CO 0.01 -0.07 -0.22 0.37 0.00 0.00 0.00 179.25 179.34 1rye h GLN 328 N 0.73 0.40 -0.02 0.00 4.15 -0.82 -2.53 115.11 117.01 1rye h GLN 328 Ca 0.49 -0.24 0.01 0.00 0.77 0.00 0.00 58.65 59.68 1rye h GLN 328 Cb 0.79 0.02 -0.01 0.00 0.21 0.00 0.00 27.48 28.50 1rye h GLN 328 CO -0.26 0.82 -0.02 -0.07 -1.93 0.00 0.00 178.83 177.38 1rye h LEU 329 N 0.02 -0.05 -1.03 -2.39 3.38 -0.96 -2.99 115.31 111.29 1rye h LEU 329 Ca 0.01 0.01 -0.10 0.00 0.09 0.00 0.00 57.88 57.90 1rye h LEU 329 Cb 0.79 0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.55 1rye h LEU 329 CO 0.05 -0.02 -0.35 0.44 0.09 0.00 0.00 178.44 178.64 1rye h ASP 330 N -0.02 0.25 -0.47 -0.43 3.32 -1.53 -3.12 116.42 114.42 1rye h ASP 330 Ca 0.02 -0.09 0.09 0.00 0.02 0.00 0.00 57.03 57.07 1rye h ASP 330 Cb 0.04 -0.07 -0.08 0.00 0.22 0.00 0.00 39.33 39.44 1rye h ASP 330 CO -0.03 0.59 -0.05 -0.74 -1.72 0.00 0.00 179.24 177.28 1rye h HIS 331 N 0.21 -0.13 -0.39 4.55 2.76 -1.29 0.96 115.15 121.83 1rye h HIS 331 Ca 0.02 0.04 -0.04 0.00 -2.20 0.00 0.00 60.37 58.19 1rye h HIS 331 Cb 0.73 0.13 -0.02 0.00 1.55 0.00 0.00 27.41 29.80 1rye h HIS 331 CO 0.01 -0.15 0.08 1.25 -1.30 0.00 0.00 177.93 177.82 1rye h LEU 332 N 0.06 0.60 -0.06 0.26 5.85 -1.61 0.06 115.31 120.47 1rye h LEU 332 Ca 0.23 -0.24 0.04 0.00 0.84 0.00 0.00 57.88 58.74 1rye h LEU 332 Cb 0.35 -0.16 -0.04 0.00 0.37 0.00 0.00 40.66 41.18 1rye h LEU 332 CO -0.43 0.69 -0.19 0.00 -0.34 0.00 0.00 178.44 178.17 1rye h ALA 333 N 0.93 -0.18 0.11 1.25 0.00 -1.02 -1.26 119.26 119.10 1rye h ALA 333 Ca 0.12 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1rye h ALA 333 Cb 0.33 0.35 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1rye h ALA 333 CO 0.00 -0.66 -0.06 0.93 0.00 0.00 0.00 179.25 179.47 1rye h GLU 334 N -0.27 -0.15 -0.89 0.00 5.08 0.97 -1.81 114.58 117.51 1rye h GLU 334 Ca 0.08 0.01 0.23 0.00 -1.00 0.00 0.00 59.36 58.68 1rye h GLU 334 Cb 0.38 0.03 -0.13 0.00 0.50 0.00 0.00 28.75 29.53 1rye h GLU 334 CO -0.22 -0.06 0.31 0.00 -1.00 0.00 0.00 179.01 178.04 1rye h ALA 335 N 0.69 1.37 -0.24 3.43 0.00 -0.62 0.43 119.26 124.32 1rye h ALA 335 Ca -0.02 0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.09 1rye h ALA 335 Cb 0.15 0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1rye h ALA 335 CO 0.03 -0.43 0.00 0.28 0.00 0.00 0.00 179.25 179.13 1rye n VAL 336 N -5.15 0.00 -0.51 0.00 0.31 -0.51 -0.30 118.33 112.18 1rye n VAL 336 Ca 0.22 1.03 0.42 0.00 -0.01 0.00 0.00 64.34 66.00 1rye n VAL 336 Cb 0.69 -1.99 0.70 0.00 -0.91 0.00 0.00 33.84 32.32 1rye n VAL 336 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 1rye h ILE 337 N 0.00 0.02 -0.48 2.52 2.04 -0.86 0.46 117.51 121.22 1rye h ILE 337 Ca 0.00 -0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 1rye h ILE 337 Cb 0.00 0.01 0.00 0.00 -0.74 0.00 0.00 36.82 36.09 1rye h ILE 337 CO 0.00 0.00 0.00 0.59 0.00 0.00 0.00 178.15 178.74 1rye n ASN 338 N -4.60 4.18 -3.89 1.72 5.03 0.15 -4.99 115.26 112.85 1rye n ASN 338 Ca 0.41 -2.52 -0.29 0.00 0.87 0.00 0.00 54.58 53.05 1rye n ASN 338 Cb 1.63 -0.50 -0.00 0.00 -1.02 0.00 0.00 39.78 39.89 1rye n ASN 338 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1rye n ASN 339 N 0.54 -2.15 -4.49 6.41 5.03 0.16 -4.98 115.26 115.78 1rye n ASN 339 Ca 0.22 -1.05 -0.23 0.00 0.87 0.00 0.00 54.58 54.39 1rye n ASN 339 Cb 0.80 -2.98 -0.11 0.00 -1.02 0.00 0.00 39.78 36.48 1rye n ASN 339 CO 0.00 0.00 0.00 -0.54 -1.83 0.00 0.00 177.26 174.89 1rye s LYS 340 N -6.49 1.70 0.28 3.52 -0.14 0.59 -5.04 119.74 114.15 1rye s LYS 340 Ca 0.19 -1.91 -0.26 0.00 -1.36 0.00 0.00 55.97 52.63 1rye s LYS 340 Cb -0.08 -1.21 -0.09 0.00 -1.68 0.00 0.00 37.83 34.77 1rye s LYS 340 CO 0.89 -0.05 0.91 -1.25 -0.76 0.00 0.00 175.35 175.09 1rye s PRO 341 N -3.77 4.62 0.56 -1.68 0.04 -1.26 -4.61 135.00 128.91 1rye s PRO 341 Ca 0.33 1.31 -0.16 0.00 0.04 0.00 0.00 61.00 62.53 1rye s PRO 341 Cb 0.07 -2.98 -0.05 0.00 0.04 0.00 0.00 34.50 31.57 1rye s PRO 341 CO 0.15 0.38 1.02 0.54 0.04 0.00 0.00 177.00 179.13 1rye s VAL 342 N -1.45 4.19 -0.68 -0.36 0.11 -1.26 -4.95 120.40 116.00 1rye s VAL 342 Ca 0.46 1.01 0.25 0.00 -2.93 0.00 0.00 61.98 60.77 1rye s VAL 342 Cb -0.21 -3.56 0.15 0.00 -1.53 0.00 0.00 36.38 31.24 1rye s VAL 342 CO 0.26 -0.63 1.52 -1.14 -3.33 0.00 0.00 175.10 171.78 1rye n ARG 343 N -1.90 0.28 -3.24 1.54 0.63 -1.26 -4.21 116.66 108.50 1rye n ARG 343 Ca 0.08 0.14 -0.25 0.00 -0.92 0.00 0.00 57.85 56.90 1rye n ARG 343 Cb 0.53 -1.74 -0.06 0.00 0.45 0.00 0.00 32.46 31.64 1rye n ARG 343 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55 1rye n SER 344 N -2.18 2.14 -4.56 6.15 7.64 -1.26 -5.05 113.62 116.50 1rye n SER 344 Ca 0.04 -3.14 -0.28 0.00 1.01 0.00 0.00 58.87 56.50 1rye n SER 344 Cb 0.44 -0.64 0.22 0.00 -1.01 0.00 0.00 64.21 63.22 1rye n SER 344 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1rye s PRO 345 N -2.11 -0.40 0.36 1.43 0.04 -1.26 -0.65 135.00 132.40 1rye s PRO 345 Ca 0.39 0.72 0.03 0.00 0.04 0.00 0.00 61.00 62.18 1rye s PRO 345 Cb 0.20 -1.62 0.66 0.00 0.04 0.00 0.00 34.50 33.78 1rye s PRO 345 CO -0.07 -3.34 2.02 0.78 0.04 0.00 0.00 177.00 176.42 1rye h GLY 346 N -2.34 0.85 1.53 0.56 0.00 -1.90 -1.54 103.07 100.22 1rye h GLY 346 Ca -0.59 -0.32 0.02 0.00 0.00 0.00 0.00 47.33 46.45 1rye h GLY 346 CO 0.53 0.31 0.28 0.83 0.00 0.00 0.00 176.54 178.49 1rye h GLU 347 N 0.82 0.48 -0.47 4.80 3.07 -1.91 0.25 114.58 121.61 1rye h GLU 347 Ca 0.22 -0.03 -0.14 0.00 -0.50 0.00 0.00 59.36 58.91 1rye h GLU 347 Cb -0.09 -0.11 -0.01 0.00 -0.84 0.00 0.00 28.75 27.70 1rye h GLU 347 CO -0.05 0.32 -0.24 1.49 -1.40 0.00 0.00 179.01 179.12 1rye h GLU 348 N 0.49 1.00 -0.41 2.33 4.57 -1.62 -1.70 114.58 119.25 1rye h GLU 348 Ca 0.16 -0.44 -0.14 0.00 -1.18 0.00 0.00 59.36 57.76 1rye h GLU 348 Cb 0.05 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 28.60 1rye h GLU 348 CO -0.04 1.12 -0.29 0.78 -1.18 0.00 0.00 179.01 179.40 1rye h GLY 349 N 0.85 0.97 1.80 1.92 0.00 -1.15 -2.83 103.07 104.65 1rye h GLY 349 Ca 0.10 -0.91 -0.03 0.00 0.00 0.00 0.00 47.33 46.50 1rye h GLY 349 CO 0.07 0.82 -0.02 1.98 0.00 0.00 0.00 176.54 179.40 1rye h MET 350 N 0.76 0.25 -0.14 4.80 1.85 -0.76 -2.25 114.93 119.43 1rye h MET 350 Ca 0.08 -0.04 -0.01 0.00 -0.61 0.00 0.00 59.70 59.12 1rye h MET 350 Cb 0.86 -0.04 -0.01 0.00 0.43 0.00 0.00 31.60 32.84 1rye h MET 350 CO 0.08 0.30 0.03 0.37 -0.40 0.00 0.00 176.91 177.28 1rye h GLN 351 N 0.25 0.23 -0.25 0.39 5.75 -1.06 0.09 115.11 120.51 1rye h GLN 351 Ca 0.06 -0.06 0.01 0.00 -0.15 0.00 0.00 58.65 58.52 1rye h GLN 351 Cb 0.21 -0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.71 1rye h GLN 351 CO 0.01 0.39 0.13 -0.44 -2.65 0.00 0.00 178.83 176.27 1rye h ASP 352 N 0.03 0.20 -0.97 -0.69 3.32 -1.40 -0.94 116.42 115.97 1rye h ASP 352 Ca 0.05 0.01 0.02 0.00 0.02 0.00 0.00 57.03 57.12 1rye h ASP 352 Cb 0.26 -0.03 -0.05 0.00 0.22 0.00 0.00 39.33 39.73 1rye h ASP 352 CO 0.00 0.15 0.64 0.58 -1.72 0.00 0.00 179.24 178.89 1rye h VAL 353 N 0.27 1.22 -0.30 -1.35 2.07 -1.32 0.67 116.25 117.51 1rye h VAL 353 Ca 0.10 -0.44 -0.12 0.00 0.82 0.00 0.00 66.70 67.06 1rye h VAL 353 Cb 0.02 -0.17 -0.01 0.00 -1.52 0.00 0.00 31.29 29.60 1rye h VAL 353 CO -0.06 0.23 -0.32 -0.09 0.02 0.00 0.00 177.57 177.35 1rye h ARG 354 N 1.28 0.64 -0.13 1.57 2.43 -0.42 -2.11 114.38 117.64 1rye h ARG 354 Ca 0.37 -0.29 -0.16 0.00 -0.81 0.00 0.00 59.98 59.08 1rye h ARG 354 Cb -0.09 -0.01 0.01 0.00 -0.42 0.00 0.00 29.97 29.45 1rye h ARG 354 CO -0.09 0.88 -0.56 -0.07 -1.51 0.00 0.00 179.97 178.61 1rye h LEU 355 N 0.54 0.71 -1.43 3.80 3.38 -0.75 -2.08 115.31 119.50 1rye h LEU 355 Ca 0.06 -0.63 0.09 0.00 0.09 0.00 0.00 57.88 57.49 1rye h LEU 355 Cb 0.82 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 41.31 1rye h LEU 355 CO 0.07 1.22 0.48 0.40 0.09 0.00 0.00 178.44 180.70 1rye h ILE 356 N 0.24 0.96 -0.31 1.22 2.04 -0.83 0.43 117.51 121.27 1rye h ILE 356 Ca -0.03 -0.23 -0.05 0.00 1.00 0.00 0.00 64.86 65.55 1rye h ILE 356 Cb 1.20 0.24 -0.01 0.00 -0.74 0.00 0.00 36.82 37.51 1rye h ILE 356 CO 0.12 0.12 0.01 -0.61 0.00 0.00 0.00 178.15 177.78 1rye h GLN 357 N 0.66 0.55 -0.78 2.37 5.75 -1.23 -1.18 115.11 121.24 1rye h GLN 357 Ca 0.33 -0.17 -0.04 0.00 -0.15 0.00 0.00 58.65 58.62 1rye h GLN 357 Cb 0.41 -0.05 -0.04 0.00 1.07 0.00 0.00 27.48 28.87 1rye h GLN 357 CO -0.11 0.68 0.33 0.00 -2.65 0.00 0.00 178.83 177.07 1rye h ALA 358 N 0.85 1.10 -0.54 3.38 0.00 -0.20 -1.84 119.26 122.01 1rye h ALA 358 Ca 0.09 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1rye h ALA 358 Cb 0.43 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1rye h ALA 358 CO 0.01 0.65 0.26 0.82 0.00 0.00 0.00 179.25 180.99 1rye h ILE 359 N 1.13 1.20 -0.75 0.00 2.04 0.13 0.31 117.51 121.58 1rye h ILE 359 Ca 0.26 -0.58 -0.03 0.00 1.00 0.00 0.00 64.86 65.51 1rye h ILE 359 Cb 0.19 0.58 -0.03 0.00 -0.74 0.00 0.00 36.82 36.81 1rye h ILE 359 CO -0.03 0.23 0.34 1.88 0.00 0.00 0.00 178.15 180.57 1rye h TYR 360 N 0.73 1.09 -0.67 1.37 0.05 -1.02 0.11 116.97 118.62 1rye h TYR 360 Ca 0.19 -0.06 -0.03 0.00 0.05 0.00 0.00 58.73 58.88 1rye h TYR 360 Cb 0.12 -0.34 -0.03 0.00 1.01 0.00 0.00 36.73 37.50 1rye h TYR 360 CO -0.00 0.81 0.31 1.49 -1.05 0.00 0.00 178.16 179.72 1rye h GLU 361 N 1.07 0.98 -0.47 4.88 4.57 -0.75 0.29 114.58 125.16 1rye h GLU 361 Ca 0.26 -0.15 -0.10 0.00 -1.18 0.00 0.00 59.36 58.19 1rye h GLU 361 Cb 0.15 -0.17 -0.02 0.00 -0.16 0.00 0.00 28.75 28.55 1rye h GLU 361 CO -0.03 0.79 -0.09 0.00 -1.18 0.00 0.00 179.01 178.50 1rye h ALA 362 N 1.14 0.64 -0.05 2.92 0.00 -0.22 0.36 119.26 124.05 1rye h ALA 362 Ca 0.23 -0.32 -0.11 0.00 0.00 0.00 0.00 54.91 54.71 1rye h ALA 362 Cb 0.14 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1rye h ALA 362 CO -0.03 0.52 -0.46 0.00 0.00 0.00 0.00 179.25 179.29 1rye h ALA 363 N 0.89 1.15 -0.02 0.00 0.00 -0.47 0.39 119.26 121.20 1rye h ALA 363 Ca 0.12 -0.43 -0.22 0.00 0.00 0.00 0.00 54.91 54.38 1rye h ALA 363 Cb 0.63 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1rye h ALA 363 CO 0.04 0.60 -0.91 -0.09 0.00 0.00 0.00 179.25 178.89 1rye h ARG 364 N 0.10 0.46 0.00 0.00 2.43 -0.07 -3.33 114.38 113.97 1rye h ARG 364 Ca 0.00 -0.46 0.00 0.00 -0.81 0.00 0.00 59.98 58.71 1rye h ARG 364 Cb 0.85 0.12 0.00 0.00 -0.42 0.00 0.00 29.97 30.52 1rye h ARG 364 CO 0.06 1.11 -1.21 0.25 -1.51 0.00 0.00 179.97 178.67 1rye n THR 365 N -3.78 0.00 -1.81 0.20 -2.24 0.08 -4.99 114.28 101.75 1rye n THR 365 Ca -0.07 -0.15 -0.14 0.00 -2.27 0.00 0.00 64.05 61.43 1rye n THR 365 Cb 0.81 0.74 -0.03 0.00 -2.10 0.00 0.00 70.33 69.75 1rye n THR 365 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1rye n GLY 366 N 1.43 0.65 3.63 3.38 0.00 0.14 -5.00 105.19 109.42 1rye n GLY 366 Ca 0.02 -0.35 -0.29 0.00 0.00 0.00 0.00 46.02 45.39 1rye n GLY 366 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1rye s ARG 367 N -3.88 2.10 0.05 1.61 0.52 -1.20 -5.03 118.95 113.11 1rye s ARG 367 Ca 0.00 -2.32 -0.18 0.00 -0.52 0.00 0.00 55.73 52.70 1rye s ARG 367 Cb 0.00 -0.94 -0.06 0.00 0.52 0.00 0.00 34.95 34.47 1rye s ARG 367 CO 0.00 -0.49 0.54 -1.25 0.02 0.00 0.00 175.30 174.11 1rye s PRO 368 N -3.75 4.15 -0.17 3.54 0.04 -1.26 -4.55 135.00 133.00 1rye s PRO 368 Ca 0.13 0.67 -0.01 0.00 0.04 0.00 0.00 61.00 61.83 1rye s PRO 368 Cb 0.01 -3.24 -0.00 0.00 0.04 0.00 0.00 34.50 31.30 1rye s PRO 368 CO 0.09 0.64 -0.12 0.08 0.04 0.00 0.00 177.00 177.74 1rye s VAL 369 N -1.07 2.92 0.10 -0.36 1.01 0.11 -4.91 120.40 118.20 1rye s VAL 369 Ca 0.28 -0.67 -0.31 0.00 0.00 0.00 0.00 61.98 61.28 1rye s VAL 369 Cb -0.19 -2.26 -0.07 0.00 0.00 0.00 0.00 36.38 33.86 1rye s VAL 369 CO 0.18 0.49 1.26 0.20 0.00 0.00 0.00 175.10 177.24 1rye s ASN 370 N 0.93 6.99 -0.06 3.32 0.01 -1.26 -1.18 114.94 123.68 1rye s ASN 370 Ca -0.02 2.16 0.10 0.00 -0.71 0.00 0.00 52.86 54.39 1rye s ASN 370 Cb -0.15 -2.59 0.16 0.00 0.41 0.00 0.00 41.25 39.09 1rye s ASN 370 CO -0.01 -0.52 1.08 0.35 -1.51 0.00 0.00 177.10 176.49 1rye n THR 371 N 3.68 0.89 -1.97 1.60 -2.24 -0.23 -4.96 114.28 111.06 1rye n THR 371 Ca 0.09 -1.15 -0.42 0.00 -2.27 0.00 0.00 64.05 60.30 1rye n THR 371 Cb 0.45 0.18 0.00 0.00 -2.10 0.00 0.00 70.33 68.86 1rye n THR 371 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1rye n ASP 372 N -0.62 4.35 -1.53 3.42 2.03 -1.17 -4.66 116.55 118.37 1rye n ASP 372 Ca 0.08 -2.95 0.07 0.00 0.52 0.00 0.00 54.79 52.51 1rye n ASP 372 Cb 0.70 -1.59 0.32 0.00 -0.72 0.00 0.00 41.12 39.83 1rye n ASP 372 CO 0.00 0.00 0.00 -2.67 -1.92 0.00 0.00 177.20 172.61 1rye n TRP 373 N 5.21 1.51 -2.61 -0.67 2.14 -1.26 -4.95 117.44 116.81 1rye n TRP 373 Ca 0.47 -0.55 -0.16 0.00 2.07 0.00 0.00 57.50 59.33 1rye n TRP 373 Cb 0.38 -0.33 0.01 0.00 -0.81 0.00 0.00 31.31 30.56 1rye n TRP 373 CO 0.00 0.00 0.00 0.41 2.07 0.00 0.00 177.69 180.17 1rye n GLY 374 N 0.77 -0.22 3.73 -1.67 0.00 -1.26 -4.97 105.19 101.57 1rye n GLY 374 Ca 0.22 -0.17 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 1rye n GLY 374 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1rye n TYR 375 N -4.11 2.54 -4.07 1.61 9.36 -1.26 -4.97 117.16 116.26 1rye n TYR 375 Ca -0.12 0.50 -0.33 0.00 3.32 0.00 0.00 57.90 61.27 1rye n TYR 375 Cb 0.61 -2.45 -0.15 0.00 -0.63 0.00 0.00 39.34 36.71 1rye n TYR 375 CO 0.00 0.00 0.00 0.08 0.22 0.00 0.00 176.86 177.16 1rye s VAL 376 N -1.13 2.27 -0.44 2.97 1.01 -1.26 -4.95 120.40 118.87 1rye s VAL 376 Ca 0.56 -1.27 -0.28 0.00 0.00 0.00 0.00 61.98 60.99 1rye s VAL 376 Cb -0.52 -2.16 -0.00 0.00 0.00 0.00 0.00 36.38 33.70 1rye s VAL 376 CO 0.62 0.22 1.58 -0.60 0.00 0.00 0.00 175.10 176.92 1rye s ARG 377 N 1.21 3.34 0.04 2.72 6.06 -1.26 -4.96 118.95 126.10 1rye s ARG 377 Ca -0.02 0.97 -0.30 0.00 -2.50 0.00 0.00 55.73 53.87 1rye s ARG 377 Cb -0.17 -4.14 -0.07 0.00 0.06 0.00 0.00 34.95 30.64 1rye s ARG 377 CO -0.08 -1.86 1.45 -0.65 -2.50 0.00 0.00 175.30 171.66 1rye s GLN 378 N 5.51 4.27 0.00 5.12 -1.52 -1.26 -2.64 119.66 129.14 1rye s GLN 378 Ca 0.66 2.06 0.00 0.00 -1.95 0.00 0.00 55.36 56.13 1rye s GLN 378 Cb -0.16 -3.51 0.00 0.00 -0.22 0.00 0.00 33.01 29.12 1rye s GLN 378 CO 0.30 -0.58 0.00 0.41 -0.25 0.00 0.00 175.29 175.18 1rye n GLY 379 N 3.68 0.92 0.00 3.09 0.00 -1.26 -4.84 105.19 106.77 1rye n GLY 379 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 1rye n GLY 379 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rye n GLY 380 N -2.07 -1.10 0.00 -0.02 0.00 -1.08 -5.15 105.19 95.77 1rye n GLY 380 Ca 0.00 -1.61 0.13 0.00 0.00 0.00 0.00 46.02 44.54 1rye n GLY 380 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60