#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2daq n SER 2 N 0.00 0.00 -0.96 1.61 7.64 -1.26 -5.15 113.62 115.50 2daq n SER 2 Ca 0.00 0.00 0.12 0.00 1.01 0.00 0.00 58.87 60.00 2daq n SER 2 Cb 0.00 0.00 -0.06 0.00 -1.01 0.00 0.00 64.21 63.14 2daq n SER 2 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 2daq n SER 3 N 0.00 -5.40 0.00 6.43 7.64 -1.26 -5.08 113.62 115.95 2daq n SER 3 Ca 0.00 0.87 0.00 0.00 1.01 0.00 0.00 58.87 60.75 2daq n SER 3 Cb 0.00 -3.23 0.00 0.00 -1.01 0.00 0.00 64.21 59.97 2daq n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2daq n GLY 4 N -3.61 1.62 2.96 0.23 0.00 -1.26 -5.09 105.19 100.03 2daq n GLY 4 Ca -0.05 -1.49 -0.10 0.00 0.00 0.00 0.00 46.02 44.38 2daq n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2daq s SER 5 N -0.13 0.24 0.27 1.61 0.15 -1.26 -5.16 113.70 109.43 2daq s SER 5 Ca 0.00 0.32 0.07 0.00 0.70 0.00 0.00 55.95 57.04 2daq s SER 5 Cb 0.00 1.09 -0.06 0.00 -1.71 0.00 0.00 66.02 65.34 2daq s SER 5 CO 0.00 -0.29 -0.06 -0.55 1.20 0.00 0.00 173.24 173.54 2daq s SER 6 N 2.54 2.72 -1.34 5.45 0.15 -1.26 -5.03 113.70 116.92 2daq s SER 6 Ca 0.10 -1.18 -0.08 0.00 0.70 0.00 0.00 55.95 55.49 2daq s SER 6 Cb -0.15 -0.16 -0.08 0.00 -1.71 0.00 0.00 66.02 63.92 2daq s SER 6 CO -0.15 -0.33 2.66 0.61 1.20 0.00 0.00 173.24 177.23 2daq n GLY 7 N -0.56 3.81 3.10 9.45 0.00 -1.26 -4.81 105.19 114.92 2daq n GLY 7 Ca -0.06 -1.26 -0.32 0.00 0.00 0.00 0.00 46.02 44.38 2daq n GLY 7 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2daq s LYS 8 N 2.60 2.73 0.26 1.61 2.47 -1.26 -4.95 119.74 123.20 2daq s LYS 8 Ca 0.59 -0.92 -0.29 0.00 -1.56 0.00 0.00 55.97 53.78 2daq s LYS 8 Cb 0.15 -2.60 -0.09 0.00 -1.46 0.00 0.00 37.83 33.83 2daq s LYS 8 CO -0.05 -0.30 1.18 -0.51 0.16 0.00 0.00 175.35 175.83 2daq s LEU 9 N 1.27 4.49 0.20 5.43 1.43 -1.26 -5.03 118.68 125.21 2daq s LEU 9 Ca 0.02 2.35 0.07 0.00 -1.03 0.00 0.00 54.13 55.54 2daq s LEU 9 Cb -0.15 -3.63 -0.04 0.00 0.03 0.00 0.00 46.19 42.41 2daq s LEU 9 CO -0.11 -0.30 0.06 -1.00 0.23 0.00 0.00 176.35 175.23 2daq s HIS 10 N -0.81 2.93 1.19 0.29 3.76 -1.26 -5.11 115.29 116.28 2daq s HIS 10 Ca 0.48 -0.12 -0.17 0.00 -0.15 0.00 0.00 55.06 55.10 2daq s HIS 10 Cb -0.34 -1.38 0.23 0.00 1.11 0.00 0.00 32.58 32.20 2daq s HIS 10 CO 0.42 0.54 0.50 0.66 -0.85 0.00 0.00 174.74 176.01 2daq n TYR 11 N -0.49 -1.96 -4.01 1.40 4.01 -1.26 -3.74 117.16 111.10 2daq n TYR 11 Ca -0.08 -0.15 -0.41 0.00 -0.16 0.00 0.00 57.90 57.09 2daq n TYR 11 Cb 0.56 -1.53 0.01 0.00 -0.31 0.00 0.00 39.34 38.07 2daq n TYR 11 CO 0.00 0.00 0.00 1.17 -0.46 0.00 0.00 176.86 177.57 2daq n LYS 12 N -3.60 -0.58 -3.72 -0.72 3.00 0.18 -4.93 118.16 107.79 2daq n LYS 12 Ca 0.04 0.25 -0.14 0.00 -0.00 0.00 0.00 58.31 58.46 2daq n LYS 12 Cb 0.56 -2.36 -0.14 0.00 0.00 0.00 0.00 35.03 33.08 2daq n LYS 12 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.40 176.26 2daq s GLN 13 N -6.78 0.10 -0.09 1.64 0.74 -1.18 -4.95 119.66 109.13 2daq s GLN 13 Ca 0.35 0.46 -0.30 0.00 0.05 0.00 0.00 55.36 55.93 2daq s GLN 13 Cb -0.20 -0.19 -0.02 0.00 1.10 0.00 0.00 33.01 33.71 2daq s GLN 13 CO 0.96 -0.21 1.10 0.42 -0.55 0.00 0.00 175.29 177.01 2daq s ILE 14 N 1.52 4.54 0.17 -2.34 -1.09 -1.26 -0.39 121.20 122.36 2daq s ILE 14 Ca -0.06 1.84 -0.04 0.00 -2.23 0.00 0.00 60.65 60.16 2daq s ILE 14 Cb -0.12 -4.18 -0.03 0.00 -1.58 0.00 0.00 42.46 36.55 2daq s ILE 14 CO -0.06 -0.01 0.18 0.68 -1.23 0.00 0.00 174.94 174.49 2daq s VAL 15 N 2.19 0.05 0.29 2.92 -7.23 0.24 -2.64 120.40 116.21 2daq s VAL 15 Ca 0.51 -1.77 -0.02 0.00 -1.81 0.00 0.00 61.98 58.90 2daq s VAL 15 Cb -0.21 -2.17 -0.04 0.00 0.56 0.00 0.00 36.38 34.52 2daq s VAL 15 CO 0.19 -0.22 0.51 0.26 -0.31 0.00 0.00 175.10 175.53 2daq s TRP 16 N -4.06 3.49 -0.05 2.82 0.52 0.77 -0.46 118.94 121.97 2daq s TRP 16 Ca 0.27 0.46 0.07 0.00 0.02 0.00 0.00 56.10 56.92 2daq s TRP 16 Cb 0.05 -1.97 -0.01 0.00 -1.15 0.00 0.00 33.47 30.39 2daq s TRP 16 CO 0.06 0.20 -0.25 0.54 0.02 0.00 0.00 176.95 177.52 2daq s VAL 17 N -2.12 2.09 -0.21 4.03 0.11 0.17 -2.78 120.40 121.69 2daq s VAL 17 Ca 0.41 -1.07 -0.17 0.00 -2.93 0.00 0.00 61.98 58.22 2daq s VAL 17 Cb -0.10 -1.74 -0.04 0.00 -1.53 0.00 0.00 36.38 32.97 2daq s VAL 17 CO 0.32 0.57 0.45 -0.75 -3.33 0.00 0.00 175.10 172.36 2daq s LYS 18 N -0.32 4.16 -0.55 1.54 2.20 -1.24 -2.24 119.74 123.29 2daq s LYS 18 Ca 0.01 0.27 0.02 0.00 -0.36 0.00 0.00 55.97 55.91 2daq s LYS 18 Cb -0.12 -3.56 0.14 0.00 -1.51 0.00 0.00 37.83 32.77 2daq s LYS 18 CO 0.02 -0.11 0.31 -0.51 -0.36 0.00 0.00 175.35 174.70 2daq s LEU 19 N 1.54 4.60 0.00 5.43 1.43 -1.25 -4.98 118.68 125.44 2daq s LEU 19 Ca 0.21 -2.96 0.00 0.00 -1.03 0.00 0.00 54.13 50.34 2daq s LEU 19 Cb -0.15 -1.70 0.00 0.00 0.03 0.00 0.00 46.19 44.36 2daq s LEU 19 CO 0.09 -0.27 0.00 0.61 0.23 0.00 0.00 176.35 177.01 2daq n GLY 20 N 3.22 1.63 1.26 -3.19 0.00 -1.26 -4.27 105.19 102.59 2daq n GLY 20 Ca 0.06 -0.37 0.00 0.00 0.00 0.00 0.00 46.02 45.71 2daq n GLY 20 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2daq n ASN 21 N 6.40 0.64 -4.83 1.61 4.13 -1.26 -5.11 115.26 116.84 2daq n ASN 21 Ca 0.00 0.17 -0.22 0.00 1.68 0.00 0.00 54.58 56.22 2daq n ASN 21 Cb 0.00 -0.13 0.09 0.00 -1.54 0.00 0.00 39.78 38.20 2daq n ASN 21 CO 0.00 0.00 0.00 -0.72 0.28 0.00 0.00 177.26 176.82 2daq s TYR 22 N -1.77 1.34 0.55 3.10 -0.85 -1.26 -4.99 117.35 113.47 2daq s TYR 22 Ca 0.00 -0.54 0.00 0.00 -0.52 0.00 0.00 57.07 56.01 2daq s TYR 22 Cb 0.00 -2.62 0.00 0.00 0.38 0.00 0.00 41.96 39.72 2daq s TYR 22 CO 0.00 -1.53 0.00 0.54 -1.52 0.00 0.00 175.55 173.04 2daq n ARG 23 N -2.59 -4.69 -4.21 -3.49 1.74 -1.26 -4.47 116.66 97.69 2daq n ARG 23 Ca 0.16 3.51 -0.12 0.00 -0.77 0.00 0.00 57.85 60.63 2daq n ARG 23 Cb 0.61 -3.97 -0.10 0.00 -1.02 0.00 0.00 32.46 27.98 2daq n ARG 23 CO 0.00 0.00 0.00 -1.58 -1.52 0.00 0.00 177.63 174.53 2daq s TRP 24 N -3.62 1.07 -0.01 -1.55 0.52 -1.26 -3.87 118.94 110.23 2daq s TRP 24 Ca 0.00 -0.86 0.00 0.00 0.02 0.00 0.00 56.10 55.27 2daq s TRP 24 Cb 0.00 -0.58 0.00 0.00 -1.15 0.00 0.00 33.47 31.74 2daq s TRP 24 CO 0.00 -0.06 -0.01 -0.46 0.02 0.00 0.00 176.95 176.45 2daq s TRP 25 N -3.50 0.13 0.32 -1.98 -0.11 -0.95 -4.97 118.94 107.88 2daq s TRP 25 Ca 0.15 -0.00 -0.28 0.00 1.22 0.00 0.00 56.10 57.19 2daq s TRP 25 Cb 0.04 -0.12 -0.09 0.00 -1.50 0.00 0.00 33.47 31.80 2daq s TRP 25 CO -0.02 -0.02 1.07 -1.25 -4.62 0.00 0.00 176.95 172.11 2daq s PRO 26 N 0.18 4.48 0.14 5.86 0.04 -1.26 0.44 135.00 144.88 2daq s PRO 26 Ca -0.01 1.68 -0.20 0.00 0.04 0.00 0.00 61.00 62.50 2daq s PRO 26 Cb -0.03 -2.96 0.06 0.00 0.04 0.00 0.00 34.50 31.60 2daq s PRO 26 CO -0.01 0.10 0.52 0.00 0.04 0.00 0.00 177.00 177.66 2daq s ALA 27 N -1.34 -1.32 -0.04 8.56 0.00 0.40 -3.04 121.76 124.97 2daq s ALA 27 Ca 0.49 0.29 0.04 0.00 0.00 0.00 0.00 51.96 52.78 2daq s ALA 27 Cb -0.28 0.78 -0.00 0.00 0.00 0.00 0.00 23.12 23.61 2daq s ALA 27 CO 0.36 -0.70 -0.16 -2.00 0.00 0.00 0.00 175.76 173.26 2daq s GLU 28 N -3.68 1.63 -0.00 0.00 2.12 -0.76 0.81 118.70 118.83 2daq s GLU 28 Ca 0.01 -0.56 -0.30 0.00 0.36 0.00 0.00 54.97 54.49 2daq s GLU 28 Cb 0.00 -1.43 -0.05 0.00 0.26 0.00 0.00 34.13 32.90 2daq s GLU 28 CO -0.12 0.22 1.37 0.42 -0.54 0.00 0.00 175.26 176.62 2daq s ILE 29 N 0.06 3.78 0.52 -3.70 1.01 0.48 -0.73 121.20 122.61 2daq s ILE 29 Ca -0.03 1.16 0.05 0.00 0.00 0.00 0.00 60.65 61.83 2daq s ILE 29 Cb -0.11 -3.75 0.02 0.00 0.01 0.00 0.00 42.46 38.63 2daq s ILE 29 CO 0.02 0.00 0.34 0.00 0.00 0.00 0.00 174.94 175.30 2daq s ASN 31 N -4.19 6.29 0.43 0.00 -0.87 -1.26 -4.20 114.94 111.14 2daq s ASN 31 Ca 0.34 0.12 0.28 0.00 -1.57 0.00 0.00 52.86 52.02 2daq s ASN 31 Cb -0.01 -1.87 0.88 0.00 -0.02 0.00 0.00 41.25 40.22 2daq s ASN 31 CO 0.20 0.01 1.79 1.55 -2.57 0.00 0.00 177.10 178.08 2daq h PRO 32 N 1.84 0.00 0.00 -0.60 0.13 -1.92 -2.54 132.00 128.90 2daq h PRO 32 Ca -0.50 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.52 2daq h PRO 32 Cb 1.21 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.32 2daq h PRO 32 CO 0.66 0.00 -0.72 0.00 -0.23 0.00 0.00 178.00 177.71 2daq h ARG 33 N 0.00 0.00 0.00 0.86 2.47 -1.99 -3.37 114.38 112.35 2daq h ARG 33 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 2daq h ARG 33 Cb 0.70 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.02 2daq h ARG 33 CO 0.00 0.43 -0.02 1.03 0.56 0.00 0.00 179.97 181.97 2daq h SER 34 N 0.00 0.00 -2.35 7.04 0.87 -1.91 -3.47 113.55 113.73 2daq h SER 34 Ca -0.04 0.00 -0.56 0.00 -1.23 0.00 0.00 61.79 59.96 2daq h SER 34 Cb 1.41 0.00 0.22 0.00 -0.44 0.00 0.00 62.40 63.59 2daq h SER 34 CO 0.06 0.33 -1.38 1.33 -0.53 0.00 0.00 176.83 176.64 2daq n VAL 35 N -3.78 0.19 -2.18 2.23 0.24 -0.98 -4.90 118.33 109.15 2daq n VAL 35 Ca -0.00 -0.44 -0.33 0.00 -2.04 0.00 0.00 64.34 61.53 2daq n VAL 35 Cb 0.01 -0.18 -0.00 0.00 -1.47 0.00 0.00 33.84 32.20 2daq n VAL 35 CO 0.00 0.00 0.00 -2.16 -2.14 0.00 0.00 176.83 172.53 2daq s PRO 36 N -2.15 3.48 0.38 7.34 0.04 -1.26 -4.84 135.00 137.99 2daq s PRO 36 Ca 0.48 1.21 0.18 0.00 0.04 0.00 0.00 61.00 62.92 2daq s PRO 36 Cb -0.26 -2.06 1.11 0.00 0.04 0.00 0.00 34.50 33.33 2daq s PRO 36 CO 0.75 -0.68 1.73 -0.07 0.04 0.00 0.00 177.00 178.77 2daq h LEU 37 N 0.72 0.47 -0.81 -3.56 -0.00 -1.92 0.21 115.31 110.42 2daq h LEU 37 Ca -0.47 0.11 0.15 0.00 -0.00 0.00 0.00 57.88 57.66 2daq h LEU 37 Cb 1.22 0.04 -0.15 0.00 -0.00 0.00 0.00 40.66 41.77 2daq h LEU 37 CO 0.58 0.03 -0.29 -1.13 -0.00 0.00 0.00 178.44 177.64 2daq h ASN 38 N 0.38 -1.05 0.33 -0.43 -0.73 -2.00 0.79 115.58 112.87 2daq h ASN 38 Ca 0.65 0.26 -0.02 0.00 1.87 0.00 0.00 56.30 59.06 2daq h ASN 38 Cb 1.61 0.60 0.00 0.00 0.27 0.00 0.00 38.32 40.80 2daq h ASN 38 CO -0.37 -0.29 -0.16 0.40 -0.37 0.00 0.00 177.43 176.64 2daq h ILE 39 N -0.05 0.65 -0.92 2.57 1.08 -0.96 -3.13 117.51 116.76 2daq h ILE 39 Ca 0.34 -0.60 0.21 0.00 -0.39 0.00 0.00 64.86 64.42 2daq h ILE 39 Cb 0.59 0.93 -0.17 0.00 -3.07 0.00 0.00 36.82 35.11 2daq h ILE 39 CO -0.85 0.11 -0.12 1.56 -0.69 0.00 0.00 178.15 178.16 2daq h GLN 40 N -0.79 0.02 -1.14 2.37 4.20 -0.56 1.32 115.11 120.52 2daq h GLN 40 Ca -0.04 -0.00 0.33 0.00 0.06 0.00 0.00 58.65 58.99 2daq h GLN 40 Cb 0.51 -0.00 -0.10 0.00 0.30 0.00 0.00 27.48 28.19 2daq h GLN 40 CO 0.07 0.01 0.74 0.78 -0.67 0.00 0.00 178.83 179.76 2daq h GLY 41 N 0.02 1.18 -2.70 3.46 0.00 0.57 -3.42 103.07 102.19 2daq h GLY 41 Ca 0.48 -0.16 -0.55 0.00 0.00 0.00 0.00 47.33 47.10 2daq h GLY 41 CO -0.90 -0.22 -1.26 1.04 0.00 0.00 0.00 176.54 175.21 2daq n LEU 42 N -4.63 -3.33 -4.69 3.11 4.77 0.45 -4.92 117.00 107.76 2daq n LEU 42 Ca 0.29 0.31 -0.36 0.00 -0.03 0.00 0.00 56.01 56.22 2daq n LEU 42 Cb 1.08 -0.95 -0.09 0.00 -2.33 0.00 0.00 43.42 41.13 2daq n LEU 42 CO 0.24 -4.90 -0.19 -0.75 -1.33 0.00 0.00 177.39 170.47 2daq s LYS 43 N -2.52 4.11 0.29 3.23 2.20 -1.26 -5.07 119.74 120.72 2daq s LYS 43 Ca 0.49 -0.26 -0.04 0.00 -0.36 0.00 0.00 55.97 55.80 2daq s LYS 43 Cb -0.23 -3.44 -0.01 0.00 -1.51 0.00 0.00 37.83 32.64 2daq s LYS 43 CO 0.74 0.19 0.39 -3.38 -0.36 0.00 0.00 175.35 172.94 2daq s HIS 44 N 0.66 0.94 0.25 4.03 -3.43 -1.26 -4.96 115.29 111.52 2daq s HIS 44 Ca 0.07 -1.18 0.02 0.00 -0.80 0.00 0.00 55.06 53.17 2daq s HIS 44 Cb -0.12 -0.15 -0.05 0.00 -1.43 0.00 0.00 32.58 30.83 2daq s HIS 44 CO 0.01 -0.98 0.05 0.34 -2.00 0.00 0.00 174.74 172.16 2daq s ASP 45 N -3.17 1.51 0.90 7.38 2.15 -1.26 -5.12 116.67 119.06 2daq s ASP 45 Ca 0.31 -1.31 -0.17 0.00 0.43 0.00 0.00 52.55 51.81 2daq s ASP 45 Cb 0.01 0.08 -0.13 0.00 -0.30 0.00 0.00 42.92 42.59 2daq s ASP 45 CO 0.16 -0.63 -0.53 0.18 -0.17 0.00 0.00 175.17 174.18 2daq n LEU 46 N -0.45 -4.83 0.00 -1.34 4.77 -1.26 -2.99 117.00 110.90 2daq n LEU 46 Ca -0.03 0.29 0.00 0.00 -0.03 0.00 0.00 56.01 56.25 2daq n LEU 46 Cb 0.65 -0.83 0.00 0.00 -2.33 0.00 0.00 43.42 40.91 2daq n LEU 46 CO 0.37 -5.50 0.00 0.61 -1.33 0.00 0.00 177.39 171.55 2daq n GLY 47 N 3.07 2.38 3.27 -0.72 0.00 -1.26 -4.94 105.19 106.99 2daq n GLY 47 Ca 0.01 -0.05 -0.41 0.00 0.00 0.00 0.00 46.02 45.57 2daq n GLY 47 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2daq n ASP 48 N 4.82 -3.04 -4.00 1.61 9.92 -1.16 -4.78 116.55 119.92 2daq n ASP 48 Ca 0.00 0.77 -0.08 0.00 -0.53 0.00 0.00 54.79 54.95 2daq n ASP 48 Cb 0.00 -0.87 -0.09 0.00 -0.64 0.00 0.00 41.12 39.52 2daq n ASP 48 CO 0.00 0.00 0.00 0.72 0.13 0.00 0.00 177.20 178.05 2daq s PHE 49 N -1.74 0.41 0.01 1.24 -0.12 -1.19 -4.83 117.98 111.76 2daq s PHE 49 Ca 0.58 -0.88 -0.30 0.00 -0.05 0.00 0.00 56.93 56.28 2daq s PHE 49 Cb -0.60 -0.25 -0.05 0.00 -0.63 0.00 0.00 43.02 41.49 2daq s PHE 49 CO 0.63 -0.49 1.19 -1.25 -0.05 0.00 0.00 175.22 175.25 2daq s PRO 50 N -3.92 4.41 0.10 1.99 0.04 -1.26 -3.50 135.00 132.87 2daq s PRO 50 Ca 0.09 1.71 0.06 0.00 0.04 0.00 0.00 61.00 62.91 2daq s PRO 50 Cb 0.06 -3.44 -0.03 0.00 0.04 0.00 0.00 34.50 31.13 2daq s PRO 50 CO -0.08 -0.32 -0.16 0.14 0.04 0.00 0.00 177.00 176.62 2daq s VAL 51 N 1.51 1.39 -0.20 -0.36 -7.23 -1.06 -0.17 120.40 114.29 2daq s VAL 51 Ca 0.57 -1.55 -0.04 0.00 -1.81 0.00 0.00 61.98 59.16 2daq s VAL 51 Cb -0.27 -1.41 -0.02 0.00 0.56 0.00 0.00 36.38 35.25 2daq s VAL 51 CO 0.26 -0.25 -0.04 0.12 -0.31 0.00 0.00 175.10 174.88 2daq s PHE 52 N -1.59 2.96 -0.20 2.82 5.36 0.09 -2.50 117.98 124.92 2daq s PHE 52 Ca 0.05 -0.71 -0.20 0.00 -0.96 0.00 0.00 56.93 55.11 2daq s PHE 52 Cb -0.08 -2.05 -0.03 0.00 -0.34 0.00 0.00 43.02 40.52 2daq s PHE 52 CO 0.03 -0.38 0.60 -0.06 -1.46 0.00 0.00 175.22 173.95 2daq s PHE 53 N 1.10 3.36 0.90 10.12 0.40 -0.80 -1.82 117.98 131.24 2daq s PHE 53 Ca 0.01 0.87 -0.11 0.00 -0.60 0.00 0.00 56.93 57.10 2daq s PHE 53 Cb -0.15 -2.76 0.13 0.00 0.51 0.00 0.00 43.02 40.75 2daq s PHE 53 CO -0.00 -0.17 1.09 -0.06 0.70 0.00 0.00 175.22 176.78 2daq s PHE 54 N 1.90 2.22 0.00 0.36 0.08 -1.17 0.06 117.98 121.43 2daq s PHE 54 Ca 0.27 1.32 0.00 0.00 0.12 0.00 0.00 56.93 58.64 2daq s PHE 54 Cb -0.16 -3.16 0.00 0.00 -0.57 0.00 0.00 43.02 39.13 2daq s PHE 54 CO 0.10 -2.47 0.00 0.41 -0.10 0.00 0.00 175.22 173.16 2daq n GLY 55 N -0.90 1.49 0.07 4.36 0.00 -1.26 -4.15 105.19 104.80 2daq n GLY 55 Ca 0.07 -0.03 -0.14 0.00 0.00 0.00 0.00 46.02 45.93 2daq n GLY 55 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2daq h SER 56 N 0.00 0.00 -2.77 1.61 4.64 -1.91 -3.48 113.55 111.64 2daq h SER 56 Ca 0.00 -0.88 0.00 0.00 -0.47 0.00 0.00 61.79 60.44 2daq h SER 56 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 2daq h SER 56 CO 0.00 1.03 0.00 1.41 -0.87 0.00 0.00 176.83 178.40 2daq n HIS 57 N -4.60 0.00 -3.91 4.77 -0.00 0.11 -5.08 115.22 106.51 2daq n HIS 57 Ca -0.12 0.00 -0.12 0.00 -0.00 0.00 0.00 57.72 57.48 2daq n HIS 57 Cb 0.48 -1.87 -0.14 0.00 -0.00 0.00 0.00 29.99 28.46 2daq n HIS 57 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 2daq s ASP 58 N -2.49 0.09 0.02 0.41 1.01 -1.21 -4.94 116.67 109.57 2daq s ASP 58 Ca 0.00 -0.06 -0.08 0.00 0.71 0.00 0.00 52.55 53.12 2daq s ASP 58 Cb 0.00 0.00 -0.05 0.00 1.01 0.00 0.00 42.92 43.88 2daq s ASP 58 CO 0.00 -0.02 0.31 -0.31 0.21 0.00 0.00 175.17 175.36 2daq s TYR 59 N -0.16 3.59 0.01 4.23 2.02 -1.26 -1.91 117.35 123.87 2daq s TYR 59 Ca -0.01 0.66 -0.13 0.00 -0.37 0.00 0.00 57.07 57.21 2daq s TYR 59 Cb -0.01 -2.05 0.02 0.00 -0.40 0.00 0.00 41.96 39.51 2daq s TYR 59 CO -0.00 0.59 0.27 0.71 -1.57 0.00 0.00 175.55 175.56 2daq s TYR 60 N -1.30 -0.11 -0.64 2.71 2.02 -1.04 -4.98 117.35 114.02 2daq s TYR 60 Ca 0.28 0.08 -0.16 0.00 -0.37 0.00 0.00 57.07 56.91 2daq s TYR 60 Cb -0.14 0.06 0.15 0.00 -0.40 0.00 0.00 41.96 41.64 2daq s TYR 60 CO 0.16 -0.41 0.62 -1.58 -1.57 0.00 0.00 175.55 172.78 2daq s TRP 61 N -1.77 3.35 -0.09 2.71 0.52 -1.26 -2.55 118.94 119.84 2daq s TRP 61 Ca -0.11 -1.44 0.03 0.00 0.02 0.00 0.00 56.10 54.60 2daq s TRP 61 Cb -0.04 -3.85 -0.01 0.00 -1.15 0.00 0.00 33.47 28.41 2daq s TRP 61 CO 0.01 -1.07 -0.17 0.14 0.02 0.00 0.00 176.95 175.88 2daq s VAL 62 N 1.41 2.71 0.65 4.03 -7.23 -1.23 -4.92 120.40 115.82 2daq s VAL 62 Ca 0.09 -0.81 -0.10 0.00 -1.81 0.00 0.00 61.98 59.35 2daq s VAL 62 Cb -0.23 -2.08 0.15 0.00 0.56 0.00 0.00 36.38 34.79 2daq s VAL 62 CO -0.00 0.56 0.34 0.00 -0.31 0.00 0.00 175.10 175.69 2daq n HIS 63 N 3.08 -2.39 -4.13 2.82 1.44 -1.26 -3.20 115.22 111.58 2daq n HIS 63 Ca -0.18 -0.24 -0.27 0.00 -2.01 0.00 0.00 57.72 55.02 2daq n HIS 63 Cb 0.52 -0.67 -0.07 0.00 0.12 0.00 0.00 29.99 29.90 2daq n HIS 63 CO 0.00 0.00 0.00 1.14 -2.81 0.00 0.00 176.34 174.67 2daq s GLN 64 N -3.34 2.66 0.00 -1.40 -2.07 -1.26 -4.53 119.66 109.72 2daq s GLN 64 Ca 0.27 -0.94 0.00 0.00 -1.82 0.00 0.00 55.36 52.87 2daq s GLN 64 Cb -0.05 -2.53 0.00 0.00 -1.09 0.00 0.00 33.01 29.34 2daq s GLN 64 CO 0.22 0.49 0.00 0.41 -1.32 0.00 0.00 175.29 175.09 2daq n GLY 65 N -0.06 1.94 0.01 2.60 0.00 -1.26 -4.88 105.19 103.54 2daq n GLY 65 Ca -0.09 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.04 2daq n GLY 65 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2daq n ARG 66 N -1.42 0.12 -4.01 1.61 5.12 -1.26 -4.90 116.66 111.93 2daq n ARG 66 Ca 0.00 -0.00 -0.30 0.00 -1.93 0.00 0.00 57.85 55.62 2daq n ARG 66 Cb 0.00 -1.54 -0.05 0.00 -1.16 0.00 0.00 32.46 29.71 2daq n ARG 66 CO 0.00 0.00 0.00 0.14 -1.93 0.00 0.00 177.63 175.84 2daq s VAL 67 N -3.08 4.83 0.17 1.55 -7.23 -1.26 -3.69 120.40 111.69 2daq s VAL 67 Ca 0.07 -0.69 0.10 0.00 -1.81 0.00 0.00 61.98 59.65 2daq s VAL 67 Cb 0.16 -3.36 -0.04 0.00 0.56 0.00 0.00 36.38 33.69 2daq s VAL 67 CO 0.78 0.09 -0.18 -0.36 -0.31 0.00 0.00 175.10 175.12 2daq s PHE 68 N -1.49 2.47 -0.07 2.82 0.40 -1.12 -4.84 117.98 116.16 2daq s PHE 68 Ca 0.31 -0.29 -0.30 0.00 -0.60 0.00 0.00 56.93 56.06 2daq s PHE 68 Cb -0.12 -1.24 -0.03 0.00 0.51 0.00 0.00 43.02 42.14 2daq s PHE 68 CO 0.24 0.47 1.23 -1.25 0.70 0.00 0.00 175.22 176.61 2daq s PRO 69 N -2.59 4.33 0.11 0.24 0.04 -1.26 -0.17 135.00 135.70 2daq s PRO 69 Ca 0.21 1.70 -0.23 0.00 0.04 0.00 0.00 61.00 62.72 2daq s PRO 69 Cb -0.09 -3.59 -0.07 0.00 0.04 0.00 0.00 34.50 30.79 2daq s PRO 69 CO 0.12 -0.50 0.68 -0.47 0.04 0.00 0.00 177.00 176.87 2daq s TYR 70 N 2.43 3.85 0.32 0.56 6.14 -1.08 -4.90 117.35 124.67 2daq s TYR 70 Ca 0.56 1.46 0.00 0.00 0.64 0.00 0.00 57.07 59.73 2daq s TYR 70 Cb -0.25 -2.65 0.00 0.00 0.42 0.00 0.00 41.96 39.48 2daq s TYR 70 CO 0.21 0.53 0.00 1.33 0.64 0.00 0.00 175.55 178.27 2daq n VAL 71 N 1.74 0.00 -4.81 3.14 0.24 -1.26 -4.95 118.33 112.43 2daq n VAL 71 Ca -0.08 -1.52 -0.33 0.00 -2.04 0.00 0.00 64.34 60.38 2daq n VAL 71 Cb 0.50 0.30 -0.16 0.00 -1.47 0.00 0.00 33.84 33.00 2daq n VAL 71 CO 0.00 0.00 0.00 -0.70 -2.14 0.00 0.00 176.83 173.99 2daq s GLU 72 N -3.16 3.09 -0.15 7.34 -6.30 -1.26 -4.88 118.70 113.37 2daq s GLU 72 Ca 0.00 -0.83 -0.00 0.00 -2.50 0.00 0.00 54.97 51.64 2daq s GLU 72 Cb -0.00 -2.44 0.00 0.00 0.00 0.00 0.00 34.13 31.69 2daq s GLU 72 CO 0.00 0.06 0.01 0.41 0.02 0.00 0.00 175.26 175.76 2daq n GLY 73 N 3.88 -2.18 2.98 -1.50 0.00 -1.26 -5.02 105.19 102.09 2daq n GLY 73 Ca -0.19 0.26 -0.08 0.00 0.00 0.00 0.00 46.02 46.01 2daq n GLY 73 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2daq s ASP 74 N -1.27 -0.15 -1.21 1.61 2.15 -1.26 -4.94 116.67 111.59 2daq s ASP 74 Ca -0.01 -0.96 -0.11 0.00 0.43 0.00 0.00 52.55 51.90 2daq s ASP 74 Cb 0.00 1.27 -0.01 0.00 -0.30 0.00 0.00 42.92 43.88 2daq s ASP 74 CO 0.39 -0.25 0.73 1.17 -0.17 0.00 0.00 175.17 177.05 2daq n LYS 75 N 4.58 -2.53 -1.14 4.34 4.81 -1.26 -4.61 118.16 122.34 2daq n LYS 75 Ca 0.09 0.54 0.14 0.00 -0.87 0.00 0.00 58.31 58.20 2daq n LYS 75 Cb 0.51 -4.63 -0.07 0.00 0.02 0.00 0.00 35.03 30.85 2daq n LYS 75 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 2daq n SER 76 N -2.88 -6.36 -0.12 3.14 7.64 -1.26 -4.88 113.62 108.89 2daq n SER 76 Ca -0.17 1.08 -0.25 0.00 1.01 0.00 0.00 58.87 60.54 2daq n SER 76 Cb 0.63 -3.89 -0.09 0.00 -1.01 0.00 0.00 64.21 59.85 2daq n SER 76 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 2daq n PHE 77 N -3.88 0.18 0.10 1.43 3.01 -1.26 -4.95 117.46 112.10 2daq n PHE 77 Ca -0.07 0.08 0.00 0.00 1.01 0.00 0.00 57.45 58.47 2daq n PHE 77 Cb 0.54 -0.93 0.00 0.00 -0.01 0.00 0.00 39.48 39.08 2daq n PHE 77 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2daq n ALA 78 N -4.14 0.00 -3.55 4.37 0.00 -1.26 -5.10 120.51 110.84 2daq n ALA 78 Ca -0.44 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 52.79 2daq n ALA 78 Cb 0.78 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 20.08 2daq n ALA 78 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2daq s GLU 79 N -2.00 0.13 0.43 0.00 2.02 -1.26 -5.15 118.70 112.87 2daq s GLU 79 Ca 0.00 0.08 0.08 0.00 0.02 0.00 0.00 54.97 55.15 2daq s GLU 79 Cb 0.00 -1.48 -0.01 0.00 0.10 0.00 0.00 34.13 32.74 2daq s GLU 79 CO 0.00 -0.66 0.43 0.20 0.02 0.00 0.00 175.26 175.25 2daq s GLY 80 N 2.24 2.10 -0.70 -1.39 0.00 -1.26 -4.75 107.32 103.57 2daq s GLY 80 Ca 0.05 -1.82 -0.09 0.00 0.00 0.00 0.00 44.72 42.85 2daq s GLY 80 CO -0.11 -1.68 0.59 -1.06 0.00 0.00 0.00 173.10 170.84 2daq n GLN 81 N -1.65 -1.56 -3.55 2.90 6.02 -1.26 -4.96 117.38 113.32 2daq n GLN 81 Ca 0.05 0.86 -0.10 0.00 -0.01 0.00 0.00 57.00 57.80 2daq n GLN 81 Cb 0.61 -2.05 -0.04 0.00 1.02 0.00 0.00 30.24 29.79 2daq n GLN 81 CO 0.00 0.00 0.00 -0.08 -1.01 0.00 0.00 177.06 175.97 2daq s THR 82 N -2.55 0.00 0.44 5.09 -1.32 -1.26 -5.15 115.64 110.88 2daq s THR 82 Ca 0.09 0.00 -0.24 0.00 -1.21 0.00 0.00 61.69 60.34 2daq s THR 82 Cb -0.01 -1.00 -0.08 0.00 -1.51 0.00 0.00 72.50 69.90 2daq s THR 82 CO 0.85 0.00 1.17 -0.44 -2.21 0.00 0.00 174.62 173.99 2daq s SER 83 N -1.70 6.27 -0.17 8.08 0.01 -1.26 -5.02 113.70 119.91 2daq s SER 83 Ca 0.01 2.33 -0.08 0.00 1.31 0.00 0.00 55.95 59.52 2daq s SER 83 Cb -0.01 -2.61 -0.04 0.00 0.21 0.00 0.00 66.02 63.57 2daq s SER 83 CO -0.03 -0.85 0.10 0.27 0.41 0.00 0.00 173.24 173.15 2daq s ILE 84 N -1.50 5.18 0.14 1.44 -5.25 -1.26 -4.83 121.20 115.13 2daq s ILE 84 Ca 0.62 0.10 0.00 0.00 -0.99 0.00 0.00 60.65 60.38 2daq s ILE 84 Cb -0.30 -3.32 0.00 0.00 2.95 0.00 0.00 42.46 41.79 2daq s ILE 84 CO 0.36 0.49 0.00 -3.20 -1.79 0.00 0.00 174.94 170.81 2daq n ASN 85 N 3.11 -1.27 -4.38 4.36 2.85 -1.26 -5.07 115.26 113.61 2daq n ASN 85 Ca -0.17 0.32 -0.35 0.00 -0.11 0.00 0.00 54.58 54.27 2daq n ASN 85 Cb 0.53 1.45 0.09 0.00 1.24 0.00 0.00 39.78 43.09 2daq n ASN 85 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 2daq n LYS 86 N -2.75 0.00 -0.18 1.20 3.00 -1.26 -4.76 118.16 113.41 2daq n LYS 86 Ca 0.00 0.04 -0.06 0.00 -0.00 0.00 0.00 58.31 58.29 2daq n LYS 86 Cb 0.00 -1.71 0.03 0.00 0.00 0.00 0.00 35.03 33.35 2daq n LYS 86 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.40 178.55 2daq h THR 87 N -0.94 1.12 -0.35 3.15 2.02 -1.99 -2.70 112.91 113.23 2daq h THR 87 Ca -0.44 -0.24 0.04 0.00 0.77 0.00 0.00 66.41 66.54 2daq h THR 87 Cb 1.32 0.36 -0.07 0.00 -1.74 0.00 0.00 68.15 68.02 2daq h THR 87 CO 0.37 0.13 -0.49 0.15 0.37 0.00 0.00 175.52 176.04 2daq h PHE 88 N 0.69 -1.50 -0.83 3.16 3.04 -1.94 0.49 116.94 120.05 2daq h PHE 88 Ca 0.20 0.07 0.18 0.00 3.98 0.00 0.00 57.97 62.40 2daq h PHE 88 Cb -0.06 0.70 -0.11 0.00 2.56 0.00 0.00 35.95 39.04 2daq h PHE 88 CO -0.04 -0.43 0.32 0.87 -2.02 0.00 0.00 178.31 177.00 2daq h LYS 89 N -0.36 0.38 -0.67 1.11 6.56 -1.88 1.07 116.57 122.78 2daq h LYS 89 Ca 0.06 -0.02 0.00 0.00 -1.06 0.00 0.00 60.65 59.63 2daq h LYS 89 Cb 0.53 -0.09 -0.03 0.00 -0.57 0.00 0.00 32.23 32.07 2daq h LYS 89 CO -0.52 0.25 0.43 -0.22 -2.06 0.00 0.00 179.45 177.33 2daq h LYS 90 N 0.39 0.89 -0.12 3.15 3.64 -0.40 0.22 116.57 124.35 2daq h LYS 90 Ca 0.49 -0.06 -0.17 0.00 -1.27 0.00 0.00 60.65 59.64 2daq h LYS 90 Cb 0.86 -0.20 0.01 0.00 -0.41 0.00 0.00 32.23 32.49 2daq h LYS 90 CO -0.49 0.60 -0.58 0.00 -2.27 0.00 0.00 179.45 176.72 2daq h ALA 91 N 1.56 0.23 -0.48 5.00 0.00 0.53 -2.40 119.26 123.68 2daq h ALA 91 Ca 0.25 -0.53 0.07 0.00 0.00 0.00 0.00 54.91 54.69 2daq h ALA 91 Cb -0.08 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.64 2daq h ALA 91 CO -0.05 0.46 0.16 -0.07 0.00 0.00 0.00 179.25 179.75 2daq h LEU 92 N 0.23 0.14 0.77 0.00 3.38 0.15 0.29 115.31 120.28 2daq h LEU 92 Ca -0.04 0.06 -0.04 0.00 0.09 0.00 0.00 57.88 57.96 2daq h LEU 92 Cb 1.22 0.06 0.00 0.00 0.09 0.00 0.00 40.66 42.03 2daq h LEU 92 CO 0.12 0.11 -0.41 -0.33 0.09 0.00 0.00 178.44 178.02 2daq h GLU 93 N 0.33 -1.05 -0.29 1.13 5.08 -0.97 -1.50 114.58 117.30 2daq h GLU 93 Ca 0.23 0.07 0.07 0.00 -1.00 0.00 0.00 59.36 58.73 2daq h GLU 93 Cb 0.26 0.24 -0.08 0.00 0.50 0.00 0.00 28.75 29.67 2daq h GLU 93 CO -0.25 -0.70 -0.31 0.93 -1.00 0.00 0.00 179.01 177.68 2daq h GLU 94 N -1.09 -0.29 -0.96 2.33 5.08 -1.05 0.22 114.58 118.82 2daq h GLU 94 Ca -0.10 0.02 0.25 0.00 -1.00 0.00 0.00 59.36 58.53 2daq h GLU 94 Cb 0.85 0.06 -0.13 0.00 0.50 0.00 0.00 28.75 30.04 2daq h GLU 94 CO 0.15 -0.19 0.51 0.00 -1.00 0.00 0.00 179.01 178.47 2daq h ALA 95 N 0.66 1.68 0.93 3.43 0.00 -0.31 -0.12 119.26 125.53 2daq h ALA 95 Ca 0.14 0.15 -0.05 0.00 0.00 0.00 0.00 54.91 55.16 2daq h ALA 95 Cb 0.53 0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.43 2daq h ALA 95 CO -0.46 -0.36 -0.45 0.00 0.00 0.00 0.00 179.25 177.99 2daq h ALA 96 N 1.75 -1.28 -0.05 0.00 0.00 0.45 -2.02 119.26 118.11 2daq h ALA 96 Ca 0.63 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.27 2daq h ALA 96 Cb 1.25 0.48 -0.01 0.00 0.00 0.00 0.00 17.79 19.52 2daq h ALA 96 CO -0.53 -1.19 -0.03 1.17 0.00 0.00 0.00 179.25 178.67 2daq n LYS 97 N -5.51 -0.02 -0.34 0.00 3.00 -0.14 0.02 118.16 115.17 2daq n LYS 97 Ca -0.16 0.95 -0.09 0.00 -0.00 0.00 0.00 58.31 59.02 2daq n LYS 97 Cb 0.49 -1.42 -0.08 0.00 0.00 0.00 0.00 35.03 34.02 2daq n LYS 97 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 2daq n ARG 98 N -3.05 -0.35 -0.35 1.64 5.12 -0.72 0.15 116.66 119.10 2daq n ARG 98 Ca 0.00 1.38 0.24 0.00 -1.93 0.00 0.00 57.85 57.54 2daq n ARG 98 Cb 0.01 -2.03 0.49 0.00 -1.16 0.00 0.00 32.46 29.77 2daq n ARG 98 CO 0.00 0.00 0.00 0.35 -1.93 0.00 0.00 177.63 176.05 2daq h PHE 99 N 0.00 0.81 -0.00 -1.55 3.57 -0.23 1.13 116.94 120.67 2daq h PHE 99 Ca 0.13 0.03 -0.19 0.00 3.53 0.00 0.00 57.97 61.47 2daq h PHE 99 Cb 0.33 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 38.83 2daq h PHE 99 CO -0.98 -0.05 -0.85 1.96 -2.23 0.00 0.00 178.31 176.16 2daq h GLN 100 N 0.38 0.19 0.15 1.11 1.08 0.52 -3.08 115.11 115.46 2daq h GLN 100 Ca 0.68 -0.20 -0.01 0.00 -1.45 0.00 0.00 58.65 57.67 2daq h GLN 100 Cb 1.64 0.06 0.00 0.00 -0.05 0.00 0.00 27.48 29.13 2daq h GLN 100 CO -0.45 0.93 -0.07 0.93 -0.95 0.00 0.00 178.83 179.22 2daq h GLU 101 N 0.11 -0.19 -0.25 1.46 5.08 0.80 -0.48 114.58 121.11 2daq h GLU 101 Ca -0.04 0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.36 2daq h GLU 101 Cb 1.47 0.04 -0.05 0.00 0.50 0.00 0.00 28.75 30.72 2daq h GLU 101 CO 0.13 0.25 -0.30 -0.07 -1.00 0.00 0.00 179.01 178.02 2daq h LEU 102 N -0.75 -1.03 -0.05 1.33 4.07 0.23 0.12 115.31 119.23 2daq h LEU 102 Ca -0.02 0.14 0.04 0.00 0.08 0.00 0.00 57.88 58.11 2daq h LEU 102 Cb 0.53 0.42 -0.05 0.00 1.08 0.00 0.00 40.66 42.64 2daq h LEU 102 CO 0.03 -0.21 -0.26 0.07 -1.08 0.00 0.00 178.44 176.99 2daq h LYS 103 N -0.20 -0.36 -3.59 1.13 2.10 -1.64 -3.11 116.57 110.91 2daq h LYS 103 Ca 0.04 0.02 -0.79 0.00 -2.00 0.00 0.00 60.65 57.93 2daq h LYS 103 Cb 0.31 0.08 -0.26 0.00 -0.90 0.00 0.00 32.23 31.46 2daq h LYS 103 CO -0.34 -0.24 0.69 0.00 -2.00 0.00 0.00 179.45 177.56 2daq n ALA 104 N -2.70 4.41 0.09 0.07 0.00 -0.19 -4.56 120.51 117.63 2daq n ALA 104 Ca -0.04 -4.63 0.00 0.00 0.00 0.00 0.00 53.44 48.77 2daq n ALA 104 Cb 0.29 -2.53 0.00 0.00 0.00 0.00 0.00 19.45 17.21 2daq n ALA 104 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2daq n SER 105 N 2.83 0.43 0.00 0.00 2.88 0.32 -4.40 113.62 115.68 2daq n SER 105 Ca 0.27 0.30 0.00 0.00 -1.33 0.00 0.00 58.87 58.10 2daq n SER 105 Cb 0.38 0.04 0.00 0.00 -0.75 0.00 0.00 64.21 63.88 2daq n SER 105 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2daq n GLY 106 N 2.50 3.14 3.12 0.46 0.00 -1.26 -4.89 105.19 108.26 2daq n GLY 106 Ca 0.00 -1.66 -0.41 0.00 0.00 0.00 0.00 46.02 43.95 2daq n GLY 106 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2daq n PRO 107 N 0.03 2.22 -4.01 1.61 -0.04 -1.26 -4.85 135.00 128.71 2daq n PRO 107 Ca 0.00 -2.40 -0.33 0.00 -0.04 0.00 0.00 63.50 60.73 2daq n PRO 107 Cb 0.00 -3.25 -0.15 0.00 -0.04 0.00 0.00 33.50 30.07 2daq n PRO 107 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2daq s SER 108 N 4.50 4.65 -0.13 3.54 0.01 -1.26 -5.07 113.70 119.93 2daq s SER 108 Ca 0.55 -1.52 -0.07 0.00 1.31 0.00 0.00 55.95 56.22 2daq s SER 108 Cb 0.11 -1.62 0.05 0.00 0.21 0.00 0.00 66.02 64.77 2daq s SER 108 CO 0.05 -0.26 0.31 -0.55 0.41 0.00 0.00 173.24 173.20 2daq s SER 109 N 1.14 -0.30 0.00 2.44 0.15 -1.26 -5.23 113.70 110.64 2daq s SER 109 Ca -0.04 0.68 0.01 0.00 0.70 0.00 0.00 55.95 57.31 2daq s SER 109 Cb -0.20 0.60 0.01 0.00 -1.71 0.00 0.00 66.02 64.73 2daq s SER 109 CO -0.04 -0.18 0.55 0.61 1.20 0.00 0.00 173.24 175.37