#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 0.68 0.00 1.61 2.88 -1.26 -4.93 113.62 112.61 2daq n SER 2 Ca 0.00 0.20 -0.02 0.00 -1.33 0.00 0.00 58.87 57.72 2daq n SER 2 Cb 0.00 -0.13 -0.01 0.00 -0.75 0.00 0.00 64.21 63.33 2daq n SER 2 CO 0.00 0.00 0.00 -1.28 -1.23 0.00 0.00 175.04 172.53 2daq h SER 3 N 0.00 -0.09 0.00 -3.46 0.87 -2.09 -3.47 113.55 105.31 2daq h SER 3 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2daq h SER 3 Cb 0.10 0.02 0.00 0.00 -0.44 0.00 0.00 62.40 62.09 2daq h SER 3 CO 0.00 0.32 0.00 0.61 -0.53 0.00 0.00 176.83 177.23 2daq n GLY 4 N 1.50 -1.84 3.56 5.77 0.00 -1.26 -5.11 105.19 107.80 2daq n GLY 4 Ca -0.01 0.92 -0.42 0.00 0.00 0.00 0.00 46.02 46.50 2daq n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2daq s SER 5 N 0.00 6.37 -1.07 1.61 0.01 -1.26 -4.95 113.70 114.41 2daq s SER 5 Ca 0.00 -0.14 -0.15 0.00 1.31 0.00 0.00 55.95 56.97 2daq s SER 5 Cb 0.00 -2.52 0.17 0.00 0.21 0.00 0.00 66.02 63.88 2daq s SER 5 CO 0.00 -1.46 1.24 -0.44 0.41 0.00 0.00 173.24 172.99 2daq s SER 6 N 3.06 6.91 0.65 2.44 0.01 -1.26 -4.62 113.70 120.88 2daq s SER 6 Ca 0.38 -2.67 0.00 0.00 1.31 0.00 0.00 55.95 54.96 2daq s SER 6 Cb -0.09 -2.37 0.00 0.00 0.21 0.00 0.00 66.02 63.77 2daq s SER 6 CO 0.22 -0.81 0.00 0.61 0.41 0.00 0.00 173.24 173.67 2daq n GLY 7 N 4.49 0.27 2.67 3.44 0.00 -1.26 -4.20 105.19 110.60 2daq n GLY 7 Ca 0.29 -0.91 -0.29 0.00 0.00 0.00 0.00 46.02 45.11 2daq n GLY 7 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2daq n LYS 8 N 0.00 2.49 -1.47 1.61 4.01 -1.26 -5.06 118.16 118.48 2daq n LYS 8 Ca 0.00 -4.60 0.20 0.00 -0.51 0.00 0.00 58.31 53.40 2daq n LYS 8 Cb 0.00 -2.30 -0.05 0.00 -0.51 0.00 0.00 35.03 32.16 2daq n LYS 8 CO 0.00 0.00 0.00 1.28 -1.11 0.00 0.00 177.40 177.57 2daq n LEU 9 N 1.33 -0.76 -3.60 -0.35 4.77 -1.26 -5.01 117.00 112.12 2daq n LEU 9 Ca 0.26 1.69 -0.10 0.00 -0.03 0.00 0.00 56.01 57.83 2daq n LEU 9 Cb 0.38 -4.51 -0.06 0.00 -2.33 0.00 0.00 43.42 36.90 2daq n LEU 9 CO 0.39 -3.78 0.80 -1.00 -1.33 0.00 0.00 177.39 172.47 2daq s HIS 10 N -2.48 -0.37 1.03 -1.77 3.76 -1.26 -5.13 115.29 109.07 2daq s HIS 10 Ca 0.00 0.71 -0.21 0.00 -0.15 0.00 0.00 55.06 55.40 2daq s HIS 10 Cb 0.00 0.43 -0.08 0.00 1.11 0.00 0.00 32.58 34.05 2daq s HIS 10 CO 0.00 -0.29 -0.74 0.66 -0.85 0.00 0.00 174.74 173.52 2daq n TYR 11 N 1.10 -2.13 -3.89 1.40 4.01 -1.26 -3.43 117.16 112.95 2daq n TYR 11 Ca -0.10 0.33 -0.33 0.00 -0.16 0.00 0.00 57.90 57.64 2daq n TYR 11 Cb 0.57 -1.49 0.01 0.00 -0.31 0.00 0.00 39.34 38.12 2daq n TYR 11 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 2daq n LYS 12 N 0.73 -1.03 -3.67 -0.72 5.02 0.27 -4.92 118.16 113.84 2daq n LYS 12 Ca -0.00 0.50 -0.13 0.00 -2.02 0.00 0.00 58.31 56.66 2daq n LYS 12 Cb 0.66 -2.47 -0.13 0.00 -0.02 0.00 0.00 35.03 33.07 2daq n LYS 12 CO 0.00 0.00 0.00 -1.14 -0.52 0.00 0.00 177.40 175.74 2daq s GLN 13 N -5.90 0.17 0.01 1.97 0.74 -1.18 -4.93 119.66 110.53 2daq s GLN 13 Ca 0.20 0.74 -0.30 0.00 0.05 0.00 0.00 55.36 56.05 2daq s GLN 13 Cb -0.11 -0.02 -0.05 0.00 1.10 0.00 0.00 33.01 33.93 2daq s GLN 13 CO 0.92 -0.27 1.25 0.42 -0.55 0.00 0.00 175.29 177.07 2daq s ILE 14 N 2.26 4.00 0.21 -2.34 -1.09 -1.26 -0.60 121.20 122.38 2daq s ILE 14 Ca -0.01 1.40 -0.03 0.00 -2.23 0.00 0.00 60.65 59.78 2daq s ILE 14 Cb -0.12 -3.90 -0.03 0.00 -1.58 0.00 0.00 42.46 36.83 2daq s ILE 14 CO -0.09 0.05 0.19 0.68 -1.23 0.00 0.00 174.94 174.54 2daq s VAL 15 N 1.76 0.00 -0.26 2.92 -7.23 0.30 -2.07 120.40 115.82 2daq s VAL 15 Ca 0.59 -1.90 -0.09 0.00 -1.81 0.00 0.00 61.98 58.77 2daq s VAL 15 Cb -0.29 -2.45 -0.04 0.00 0.56 0.00 0.00 36.38 34.17 2daq s VAL 15 CO 0.26 0.00 0.11 0.26 -0.31 0.00 0.00 175.10 175.42 2daq s TRP 16 N -4.13 3.13 0.35 2.82 0.52 0.19 -0.83 118.94 120.98 2daq s TRP 16 Ca 0.36 -0.25 -0.25 0.00 0.02 0.00 0.00 56.10 55.99 2daq s TRP 16 Cb 0.06 -2.28 -0.10 0.00 -1.15 0.00 0.00 33.47 29.99 2daq s TRP 16 CO 0.12 -0.30 0.94 0.54 0.02 0.00 0.00 176.95 178.27 2daq s VAL 17 N 1.66 4.26 -0.21 4.03 0.11 0.24 -1.13 120.40 129.37 2daq s VAL 17 Ca 0.07 1.73 -0.15 0.00 -2.93 0.00 0.00 61.98 60.70 2daq s VAL 17 Cb -0.15 -3.89 -0.04 0.00 -1.53 0.00 0.00 36.38 30.76 2daq s VAL 17 CO 0.06 0.01 0.35 -0.75 -3.33 0.00 0.00 175.10 171.45 2daq s LYS 18 N -2.37 4.16 0.06 1.54 2.20 -1.24 -2.12 119.74 121.96 2daq s LYS 18 Ca 0.53 0.12 0.00 0.00 -0.36 0.00 0.00 55.97 56.26 2daq s LYS 18 Cb -0.16 -3.53 0.00 0.00 -1.51 0.00 0.00 37.83 32.63 2daq s LYS 18 CO 0.21 -0.02 0.00 1.28 -0.36 0.00 0.00 175.35 176.46 2daq n LEU 19 N 4.42 0.27 0.00 5.43 4.77 -1.26 -4.99 117.00 125.64 2daq n LEU 19 Ca -0.10 0.09 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 2daq n LEU 19 Cb 0.51 -0.04 0.00 0.00 -2.33 0.00 0.00 43.42 41.56 2daq n LEU 19 CO 0.39 -0.60 0.00 0.61 -1.33 0.00 0.00 177.39 176.46 2daq n GLY 20 N 2.92 3.75 3.89 -0.72 0.00 -1.26 -5.09 105.19 108.68 2daq n GLY 20 Ca 0.00 -0.91 -0.29 0.00 0.00 0.00 0.00 46.02 44.82 2daq n GLY 20 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2daq s ASN 21 N 0.00 6.49 -1.49 1.61 2.47 -1.26 -4.26 114.94 118.49 2daq s ASN 21 Ca 0.00 0.82 -0.01 0.00 0.42 0.00 0.00 52.86 54.08 2daq s ASN 21 Cb 0.00 -2.19 0.00 0.00 -1.45 0.00 0.00 41.25 37.62 2daq s ASN 21 CO 0.00 -0.21 0.02 -1.22 -3.72 0.00 0.00 177.10 171.97 2daq n TYR 22 N -0.86 -1.23 -0.97 0.43 4.01 -1.26 -4.46 117.16 112.83 2daq n TYR 22 Ca -0.01 0.57 0.13 0.00 -0.16 0.00 0.00 57.90 58.44 2daq n TYR 22 Cb 0.54 -2.72 -0.03 0.00 -0.31 0.00 0.00 39.34 36.82 2daq n TYR 22 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94 2daq n ARG 23 N -4.50 -1.93 -0.81 -0.72 3.00 -1.26 -4.79 116.66 105.65 2daq n ARG 23 Ca -0.31 1.29 -0.30 0.00 -0.01 0.00 0.00 57.85 58.51 2daq n ARG 23 Cb 0.68 -2.36 0.26 0.00 0.00 0.00 0.00 32.46 31.03 2daq n ARG 23 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.63 176.05 2daq s TRP 24 N -1.93 0.13 0.00 -1.55 0.52 -1.26 -4.41 118.94 110.45 2daq s TRP 24 Ca 0.00 0.55 0.03 0.00 0.02 0.00 0.00 56.10 56.70 2daq s TRP 24 Cb 0.00 -3.24 -0.01 0.00 -1.15 0.00 0.00 33.47 29.07 2daq s TRP 24 CO 0.00 -4.27 -0.08 -0.46 0.02 0.00 0.00 176.95 172.16 2daq s TRP 25 N -2.73 0.72 0.36 -1.98 -0.11 -0.90 -4.98 118.94 109.31 2daq s TRP 25 Ca 0.70 -0.20 -0.26 0.00 1.22 0.00 0.00 56.10 57.57 2daq s TRP 25 Cb -0.12 -0.45 -0.09 0.00 -1.50 0.00 0.00 33.47 31.31 2daq s TRP 25 CO 0.57 -0.02 1.06 -1.25 -4.62 0.00 0.00 176.95 172.70 2daq s PRO 26 N -0.45 4.33 0.12 5.86 0.04 -1.26 0.82 135.00 144.46 2daq s PRO 26 Ca 0.01 1.61 -0.25 0.00 0.04 0.00 0.00 61.00 62.41 2daq s PRO 26 Cb -0.04 -2.77 0.08 0.00 0.04 0.00 0.00 34.50 31.80 2daq s PRO 26 CO -0.00 -0.01 0.73 0.00 0.04 0.00 0.00 177.00 177.76 2daq s ALA 27 N -1.48 -1.64 -0.03 8.56 0.00 -0.01 -3.38 121.76 123.77 2daq s ALA 27 Ca 0.53 0.55 0.03 0.00 0.00 0.00 0.00 51.96 53.08 2daq s ALA 27 Cb -0.25 0.71 -0.00 0.00 0.00 0.00 0.00 23.12 23.58 2daq s ALA 27 CO 0.32 -0.79 -0.12 -2.00 0.00 0.00 0.00 175.76 173.17 2daq s GLU 28 N -3.52 1.22 0.09 0.00 -6.30 -0.98 0.11 118.70 109.31 2daq s GLU 28 Ca 0.04 -0.42 -0.31 0.00 -2.50 0.00 0.00 54.97 51.78 2daq s GLU 28 Cb -0.02 -1.11 -0.07 0.00 0.00 0.00 0.00 34.13 32.93 2daq s GLU 28 CO -0.08 0.18 1.40 0.42 0.02 0.00 0.00 175.26 177.20 2daq s ILE 29 N 0.06 3.39 0.47 -3.70 1.01 0.23 -1.16 121.20 121.50 2daq s ILE 29 Ca -0.02 0.96 0.05 0.00 0.00 0.00 0.00 60.65 61.64 2daq s ILE 29 Cb -0.09 -3.61 -0.02 0.00 0.01 0.00 0.00 42.46 38.75 2daq s ILE 29 CO 0.01 0.06 0.20 0.00 0.00 0.00 0.00 174.94 175.20 2daq s ASN 31 N -4.00 6.35 0.47 0.00 -0.87 -1.26 -3.99 114.94 111.65 2daq s ASN 31 Ca 0.31 0.61 0.27 0.00 -1.57 0.00 0.00 52.86 52.48 2daq s ASN 31 Cb 0.02 -2.10 0.81 0.00 -0.02 0.00 0.00 41.25 39.95 2daq s ASN 31 CO 0.18 -0.28 1.78 1.55 -2.57 0.00 0.00 177.10 177.75 2daq h PRO 32 N 1.08 0.00 0.00 -0.60 0.13 -1.94 -2.65 132.00 128.02 2daq h PRO 32 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 2daq h PRO 32 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2daq h PRO 32 CO 0.63 0.06 -0.37 0.54 -0.23 0.00 0.00 178.00 178.63 2daq n ARG 33 N -3.14 0.01 -0.04 0.86 5.12 -1.26 -4.24 116.66 113.97 2daq n ARG 33 Ca 0.02 0.00 -0.02 0.00 -1.93 0.00 0.00 57.85 55.92 2daq n ARG 33 Cb 0.44 -1.50 -0.01 0.00 -1.16 0.00 0.00 32.46 30.23 2daq n ARG 33 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 2daq h SER 34 N 0.00 0.00 -2.47 0.55 0.87 -1.88 -3.48 113.55 107.15 2daq h SER 34 Ca 0.00 0.00 -0.56 0.00 -1.23 0.00 0.00 61.79 60.00 2daq h SER 34 Cb 0.51 0.00 0.21 0.00 -0.44 0.00 0.00 62.40 62.68 2daq h SER 34 CO 0.00 0.39 -1.19 1.33 -0.53 0.00 0.00 176.83 176.83 2daq n VAL 35 N -3.58 0.40 -2.22 2.23 0.24 -1.11 -4.90 118.33 109.39 2daq n VAL 35 Ca -0.03 -0.43 -0.33 0.00 -2.04 0.00 0.00 64.34 61.51 2daq n VAL 35 Cb 0.11 -0.25 -0.01 0.00 -1.47 0.00 0.00 33.84 32.22 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 -2.16 3.51 0.49 7.34 0.04 -1.26 -4.85 135.00 138.11 2daq s PRO 36 Ca 0.52 1.22 0.32 0.00 0.04 0.00 0.00 61.00 63.11 2daq s PRO 36 Cb -0.30 -2.06 1.43 0.00 0.04 0.00 0.00 34.50 33.62 2daq s PRO 36 CO 0.71 -0.66 1.73 -0.07 0.04 0.00 0.00 177.00 178.76 2daq h LEU 37 N 0.79 0.17 -0.80 -3.56 -0.00 -1.94 0.59 115.31 110.56 2daq h LEU 37 Ca -0.48 0.05 0.19 0.00 -0.00 0.00 0.00 57.88 57.65 2daq h LEU 37 Cb 1.22 0.03 -0.13 0.00 -0.00 0.00 0.00 40.66 41.77 2daq h LEU 37 CO 0.58 -0.01 0.14 -1.13 -0.00 0.00 0.00 178.44 178.02 2daq h ASN 38 N 0.12 -0.12 -0.11 -0.43 -1.24 -2.01 0.33 115.58 112.12 2daq h ASN 38 Ca 0.67 0.18 -0.19 0.00 0.71 0.00 0.00 56.30 57.67 2daq h ASN 38 Cb 2.30 0.28 0.01 0.00 0.73 0.00 0.00 38.32 41.64 2daq h ASN 38 CO -0.16 -0.14 -0.66 0.40 -1.29 0.00 0.00 177.43 175.59 2daq h ILE 39 N 0.19 1.33 -0.11 2.57 1.08 -0.17 -2.94 117.51 119.46 2daq h ILE 39 Ca 0.47 -1.93 0.03 0.00 -0.39 0.00 0.00 64.86 63.04 2daq h ILE 39 Cb 0.88 2.15 -0.00 0.00 -3.07 0.00 0.00 36.82 36.78 2daq h ILE 39 CO -0.63 0.59 0.38 1.56 -0.69 0.00 0.00 178.15 179.37 2daq h GLN 40 N 0.29 0.00 -0.56 2.37 4.20 -0.10 0.28 115.11 121.59 2daq h GLN 40 Ca -0.05 0.00 -0.11 0.00 0.06 0.00 0.00 58.65 58.55 2daq h GLN 40 Cb 1.30 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 29.06 2daq h GLN 40 CO 0.13 0.00 -0.07 0.78 -0.67 0.00 0.00 178.83 179.01 2daq h GLY 41 N 0.00 1.11 -0.04 3.46 0.00 -0.60 -3.22 103.07 103.78 2daq h GLY 41 Ca 0.05 -0.87 0.02 0.00 0.00 0.00 0.00 47.33 46.53 2daq h GLY 41 CO -0.00 0.80 -0.34 1.41 0.00 0.00 0.00 176.54 178.40 2daq h LEU 42 N 0.91 -1.08 -0.95 3.11 3.38 -0.57 -3.48 115.31 116.63 2daq h LEU 42 Ca 0.15 0.12 0.00 0.00 0.09 0.00 0.00 57.88 58.24 2daq h LEU 42 Cb 0.63 0.41 0.00 0.00 0.09 0.00 0.00 40.66 41.80 2daq h LEU 42 CO 0.04 -0.32 -0.82 0.29 0.09 0.00 0.00 178.44 177.72 2daq n LYS 43 N -4.38 -4.25 0.03 1.13 5.02 -1.22 -5.05 118.16 109.45 2daq n LYS 43 Ca -0.04 3.13 0.00 0.00 -2.02 0.00 0.00 58.31 59.38 2daq n LYS 43 Cb 0.25 -3.49 0.00 0.00 -0.02 0.00 0.00 35.03 31.76 2daq n LYS 43 CO 0.00 0.00 0.00 1.58 -0.52 0.00 0.00 177.40 178.46 2daq n HIS 44 N -0.45 -2.30 0.00 2.13 -0.00 -1.26 -5.09 115.22 108.25 2daq n HIS 44 Ca 0.00 0.21 0.00 0.00 0.46 0.00 0.00 57.72 58.39 2daq n HIS 44 Cb 0.00 0.87 0.00 0.00 -0.12 0.00 0.00 29.99 30.74 2daq n HIS 44 CO 0.00 0.00 0.00 -0.25 0.46 0.00 0.00 176.34 176.55 2daq n ASP 45 N -2.84 0.00 -2.77 0.26 9.92 -1.25 -4.86 116.55 115.00 2daq n ASP 45 Ca 0.00 0.00 -0.12 0.00 -0.53 0.00 0.00 54.79 54.14 2daq n ASP 45 Cb 0.00 0.00 0.06 0.00 -0.64 0.00 0.00 41.12 40.54 2daq n ASP 45 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 2daq n LEU 46 N 0.00 -3.94 0.00 0.64 4.77 -1.26 -3.26 117.00 113.95 2daq n LEU 46 Ca 0.00 -0.48 0.00 0.00 -0.03 0.00 0.00 56.01 55.50 2daq n LEU 46 Cb 0.00 -2.44 0.00 0.00 -2.33 0.00 0.00 43.42 38.65 2daq n LEU 46 CO 0.00 0.20 0.00 0.61 -1.33 0.00 0.00 177.39 176.87 2daq n GLY 47 N -1.18 2.32 3.82 -0.72 0.00 -1.26 -4.95 105.19 103.22 2daq n GLY 47 Ca -0.15 -0.14 -0.38 0.00 0.00 0.00 0.00 46.02 45.35 2daq n GLY 47 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2daq s ASP 48 N 0.32 7.02 0.21 1.61 1.11 -1.20 -2.74 116.67 123.00 2daq s ASP 48 Ca 0.00 1.23 0.04 0.00 0.18 0.00 0.00 52.55 54.00 2daq s ASP 48 Cb 0.00 -2.35 -0.05 0.00 1.07 0.00 0.00 42.92 41.59 2daq s ASP 48 CO 0.00 0.25 -0.02 0.72 1.18 0.00 0.00 175.17 177.29 2daq s PHE 49 N -1.17 1.46 0.06 4.23 -0.12 -1.19 -3.95 117.98 117.31 2daq s PHE 49 Ca 0.30 -0.90 -0.30 0.00 -0.05 0.00 0.00 56.93 55.98 2daq s PHE 49 Cb -0.19 -0.82 -0.05 0.00 -0.63 0.00 0.00 43.02 41.32 2daq s PHE 49 CO 0.19 -0.03 1.17 -1.25 -0.05 0.00 0.00 175.22 175.24 2daq s PRO 50 N -3.84 4.46 0.17 1.99 0.04 -1.26 -4.00 135.00 132.56 2daq s PRO 50 Ca 0.25 1.72 0.00 0.00 0.04 0.00 0.00 61.00 63.02 2daq s PRO 50 Cb 0.05 -3.36 -0.04 0.00 0.04 0.00 0.00 34.50 31.19 2daq s PRO 50 CO 0.06 -0.21 0.05 0.14 0.04 0.00 0.00 177.00 177.08 2daq s VAL 51 N 0.98 0.40 -0.13 -0.36 -7.23 -1.23 0.14 120.40 112.96 2daq s VAL 51 Ca 0.57 -1.96 0.01 0.00 -1.81 0.00 0.00 61.98 58.79 2daq s VAL 51 Cb -0.28 -2.20 0.02 0.00 0.56 0.00 0.00 36.38 34.47 2daq s VAL 51 CO 0.29 -0.36 -0.15 0.12 -0.31 0.00 0.00 175.10 174.69 2daq s PHE 52 N -3.85 2.14 -0.64 2.82 5.36 -0.31 -3.42 117.98 120.07 2daq s PHE 52 Ca 0.27 -1.11 -0.21 0.00 -0.96 0.00 0.00 56.93 54.93 2daq s PHE 52 Cb 0.07 -1.54 0.09 0.00 -0.34 0.00 0.00 43.02 41.29 2daq s PHE 52 CO 0.05 -0.58 0.87 -0.06 -1.46 0.00 0.00 175.22 174.04 2daq s PHE 53 N 1.20 2.82 1.07 10.12 0.40 -0.70 -2.33 117.98 130.55 2daq s PHE 53 Ca -0.01 -0.75 -0.20 0.00 -0.60 0.00 0.00 56.93 55.37 2daq s PHE 53 Cb -0.14 -4.18 0.00 0.00 0.51 0.00 0.00 43.02 39.21 2daq s PHE 53 CO -0.06 -1.50 -0.42 1.19 0.70 0.00 0.00 175.22 175.13 2daq n PHE 54 N 7.11 -1.61 0.00 0.36 3.72 -1.22 0.14 117.46 125.97 2daq n PHE 54 Ca -0.05 0.28 0.00 0.00 -0.05 0.00 0.00 57.45 57.63 2daq n PHE 54 Cb 0.44 -1.53 0.00 0.00 -0.94 0.00 0.00 39.48 37.45 2daq n PHE 54 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 2daq n GLY 55 N 2.45 0.97 0.14 1.37 0.00 -1.26 -3.80 105.19 105.05 2daq n GLY 55 Ca 0.00 -0.02 -0.23 0.00 0.00 0.00 0.00 46.02 45.77 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 0.72 -4.21 1.61 4.64 -1.89 -3.47 113.55 110.94 2daq h SER 56 Ca 0.00 -0.93 0.00 0.00 -0.47 0.00 0.00 61.79 60.39 2daq h SER 56 Cb 0.00 -0.23 0.00 0.00 -0.31 0.00 0.00 62.40 61.86 2daq h SER 56 CO 0.00 1.65 -0.04 1.41 -0.87 0.00 0.00 176.83 178.98 2daq n HIS 57 N -3.81 -1.58 -3.77 4.77 -0.00 0.38 -5.06 115.22 106.15 2daq n HIS 57 Ca -0.18 0.61 -0.13 0.00 -0.00 0.00 0.00 57.72 58.03 2daq n HIS 57 Cb 1.03 -2.85 -0.11 0.00 -0.00 0.00 0.00 29.99 28.06 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 -2.40 -0.29 -0.04 0.41 1.01 -1.22 -4.93 116.67 109.20 2daq s ASP 58 Ca 0.02 0.56 -0.10 0.00 0.71 0.00 0.00 52.55 53.75 2daq s ASP 58 Cb -0.01 0.57 -0.05 0.00 1.01 0.00 0.00 42.92 44.44 2daq s ASP 58 CO 0.39 -0.10 0.27 -0.31 0.21 0.00 0.00 175.17 175.63 2daq s TYR 59 N 0.20 3.64 0.05 4.23 2.02 -1.26 -1.72 117.35 124.51 2daq s TYR 59 Ca -0.00 0.70 -0.05 0.00 -0.37 0.00 0.00 57.07 57.35 2daq s TYR 59 Cb -0.02 -2.07 -0.02 0.00 -0.40 0.00 0.00 41.96 39.45 2daq s TYR 59 CO -0.00 0.67 0.09 0.71 -1.57 0.00 0.00 175.55 175.45 2daq s TYR 60 N -1.13 0.26 -0.31 2.71 2.02 -1.22 -4.99 117.35 114.69 2daq s TYR 60 Ca 0.22 -0.65 -0.07 0.00 -0.37 0.00 0.00 57.07 56.20 2daq s TYR 60 Cb -0.14 -0.18 0.01 0.00 -0.40 0.00 0.00 41.96 41.26 2daq s TYR 60 CO 0.11 -0.41 0.11 -1.58 -1.57 0.00 0.00 175.55 172.20 2daq s TRP 61 N -3.18 3.18 -0.02 2.71 0.52 -1.26 -3.53 118.94 117.36 2daq s TRP 61 Ca -0.00 -1.00 0.01 0.00 0.02 0.00 0.00 56.10 55.12 2daq s TRP 61 Cb 0.02 -2.29 0.02 0.00 -1.15 0.00 0.00 33.47 30.07 2daq s TRP 61 CO -0.07 -0.59 -0.01 0.14 0.02 0.00 0.00 176.95 176.44 2daq s VAL 62 N 1.50 0.17 0.34 4.03 -7.23 -1.26 -4.95 120.40 113.01 2daq s VAL 62 Ca 0.02 0.02 -0.05 0.00 -1.81 0.00 0.00 61.98 60.16 2daq s VAL 62 Cb -0.18 -0.22 0.08 0.00 0.56 0.00 0.00 36.38 36.62 2daq s VAL 62 CO 0.03 0.11 0.17 0.00 -0.31 0.00 0.00 175.10 175.10 2daq n HIS 63 N 3.72 -1.82 -4.11 2.82 1.44 -1.26 -3.14 115.22 112.87 2daq n HIS 63 Ca -0.22 -0.10 -0.27 0.00 -2.01 0.00 0.00 57.72 55.13 2daq n HIS 63 Cb 0.54 -0.38 -0.06 0.00 0.12 0.00 0.00 29.99 30.20 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 -2.61 2.76 0.00 -1.40 -2.07 -1.11 -4.55 119.66 110.68 2daq s GLN 64 Ca 0.13 -0.89 0.00 0.00 -1.82 0.00 0.00 55.36 52.78 2daq s GLN 64 Cb -0.02 -2.59 0.00 0.00 -1.09 0.00 0.00 33.01 29.31 2daq s GLN 64 CO 0.11 0.49 0.00 0.41 -1.32 0.00 0.00 175.29 174.98 2daq n GLY 65 N -0.11 0.68 0.00 2.60 0.00 -1.26 -4.92 105.19 102.19 2daq n GLY 65 Ca -0.09 0.00 0.04 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.23 2.64 -3.87 1.61 1.74 -1.26 -4.99 116.66 111.30 2daq n ARG 66 Ca 0.00 -0.03 -0.34 0.00 -0.77 0.00 0.00 57.85 56.71 2daq n ARG 66 Cb 0.00 -1.01 -0.05 0.00 -1.02 0.00 0.00 32.46 30.38 2daq n ARG 66 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 2daq s VAL 67 N -2.10 5.40 0.05 1.55 -7.23 -1.26 -3.61 120.40 113.20 2daq s VAL 67 Ca 0.01 -0.07 0.04 0.00 -1.81 0.00 0.00 61.98 60.15 2daq s VAL 67 Cb 0.06 -3.54 -0.04 0.00 0.56 0.00 0.00 36.38 33.42 2daq s VAL 67 CO 0.34 0.34 -0.04 -0.36 -0.31 0.00 0.00 175.10 175.06 2daq s PHE 68 N -1.32 2.91 -0.05 2.82 0.40 -0.28 -4.86 117.98 117.61 2daq s PHE 68 Ca 0.27 -0.04 -0.30 0.00 -0.60 0.00 0.00 56.93 56.26 2daq s PHE 68 Cb -0.13 -1.56 -0.03 0.00 0.51 0.00 0.00 43.02 41.81 2daq s PHE 68 CO 0.18 0.43 1.22 -1.25 0.70 0.00 0.00 175.22 176.49 2daq s PRO 69 N -1.89 4.35 -0.38 0.24 0.04 -1.26 0.54 135.00 136.63 2daq s PRO 69 Ca 0.21 1.70 -0.27 0.00 0.04 0.00 0.00 61.00 62.68 2daq s PRO 69 Cb -0.11 -3.56 0.02 0.00 0.04 0.00 0.00 34.50 30.89 2daq s PRO 69 CO 0.13 -0.46 0.98 -0.47 0.04 0.00 0.00 177.00 177.22 2daq s TYR 70 N 2.22 3.05 0.66 0.56 6.14 -0.88 -4.86 117.35 124.24 2daq s TYR 70 Ca 0.56 0.81 -0.06 0.00 0.64 0.00 0.00 57.07 59.02 2daq s TYR 70 Cb -0.25 -3.77 0.04 0.00 0.42 0.00 0.00 41.96 38.39 2daq s TYR 70 CO 0.22 -0.89 0.97 0.08 0.64 0.00 0.00 175.55 176.57 2daq s VAL 71 N 3.64 2.86 -0.50 3.14 1.01 -1.26 -4.91 120.40 124.38 2daq s VAL 71 Ca 0.40 -0.14 0.03 0.00 0.00 0.00 0.00 61.98 62.28 2daq s VAL 71 Cb -0.11 -3.19 0.15 0.00 0.00 0.00 0.00 36.38 33.23 2daq s VAL 71 CO 0.20 -0.21 0.34 -0.70 0.00 0.00 0.00 175.10 174.73 2daq s GLU 72 N -5.15 1.50 0.00 2.72 2.56 -1.26 -4.82 118.70 114.25 2daq s GLU 72 Ca 0.58 -2.40 0.00 0.00 0.00 0.00 0.00 54.97 53.15 2daq s GLU 72 Cb -0.11 -2.37 0.00 0.00 2.00 0.00 0.00 34.13 33.66 2daq s GLU 72 CO 0.45 -1.26 0.00 0.41 -0.56 0.00 0.00 175.26 174.30 2daq n GLY 73 N 2.92 0.67 2.06 -1.50 0.00 -1.26 -5.05 105.19 103.03 2daq n GLY 73 Ca 0.18 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.68 2daq n GLY 73 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2daq n ASP 74 N 0.00 -1.05 -3.57 1.61 9.92 -1.26 -5.10 116.55 117.10 2daq n ASP 74 Ca 0.00 0.26 -0.15 0.00 -0.53 0.00 0.00 54.79 54.37 2daq n ASP 74 Cb 0.00 1.24 -0.13 0.00 -0.64 0.00 0.00 41.12 41.59 2daq n ASP 74 CO 0.00 0.00 0.00 -0.75 0.13 0.00 0.00 177.20 176.58 2daq s LYS 75 N -2.00 0.17 -0.44 -1.24 2.20 -1.26 -5.08 119.74 112.09 2daq s LYS 75 Ca 0.00 0.49 0.05 0.00 -0.36 0.00 0.00 55.97 56.16 2daq s LYS 75 Cb 0.00 -0.57 0.18 0.00 -1.51 0.00 0.00 37.83 35.93 2daq s LYS 75 CO 0.00 -0.47 0.54 0.45 -0.36 0.00 0.00 175.35 175.51 2daq s SER 76 N 2.38 -0.13 -0.83 1.43 0.15 -1.26 -4.88 113.70 110.56 2daq s SER 76 Ca 0.05 -1.91 -0.01 0.00 0.70 0.00 0.00 55.95 54.78 2daq s SER 76 Cb -0.14 1.01 0.20 0.00 -1.71 0.00 0.00 66.02 65.39 2daq s SER 76 CO -0.10 -0.14 0.69 0.12 1.20 0.00 0.00 173.24 175.00 2daq s PHE 77 N 0.93 3.78 0.00 3.44 5.36 -1.26 -4.83 117.98 125.40 2daq s PHE 77 Ca 0.26 -3.03 0.00 0.00 -0.96 0.00 0.00 56.93 53.19 2daq s PHE 77 Cb -0.03 -3.16 0.00 0.00 -0.34 0.00 0.00 43.02 39.49 2daq s PHE 77 CO -0.08 -0.72 0.00 0.00 -1.46 0.00 0.00 175.22 172.95 2daq n ALA 78 N 2.44 0.00 -3.41 11.12 0.00 -1.26 -5.17 120.51 124.23 2daq n ALA 78 Ca 0.19 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.50 2daq n ALA 78 Cb 0.37 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.79 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 0.00 1.22 0.00 0.00 2.02 -1.26 -4.92 118.70 115.77 2daq s GLU 79 Ca 0.00 -0.36 0.00 0.00 0.02 0.00 0.00 54.97 54.63 2daq s GLU 79 Cb 0.00 0.56 0.00 0.00 0.10 0.00 0.00 34.13 34.79 2daq s GLU 79 CO 0.00 -0.51 0.00 0.41 0.02 0.00 0.00 175.26 175.18 2daq n GLY 80 N -0.14 -0.32 3.44 -1.39 0.00 -1.26 -5.12 105.19 100.41 2daq n GLY 80 Ca -0.17 -0.95 -0.50 0.00 0.00 0.00 0.00 46.02 44.40 2daq n GLY 80 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2daq n GLN 81 N 0.00 0.18 -0.33 1.61 6.02 -1.26 -4.74 117.38 118.87 2daq n GLN 81 Ca 0.00 0.07 0.25 0.00 -0.01 0.00 0.00 57.00 57.31 2daq n GLN 81 Cb 0.00 -1.21 0.48 0.00 1.02 0.00 0.00 30.24 30.52 2daq n GLN 81 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2daq h THR 82 N 1.53 0.06 0.00 5.09 1.03 -2.01 -3.43 112.91 115.17 2daq h THR 82 Ca -0.34 -0.02 0.00 0.00 -0.01 0.00 0.00 66.41 66.04 2daq h THR 82 Cb 1.42 0.00 0.00 0.00 -1.07 0.00 0.00 68.15 68.51 2daq h THR 82 CO 0.59 0.01 0.00 -1.20 -0.01 0.00 0.00 175.52 174.91 2daq n SER 83 N -5.30 0.00 0.00 0.00 7.64 -1.26 -4.77 113.62 109.93 2daq n SER 83 Ca 0.32 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.20 2daq n SER 83 Cb 1.07 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 64.27 2daq n SER 83 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 2daq n ILE 84 N 0.00 0.00 -0.09 0.44 5.41 -1.26 -4.16 119.36 119.70 2daq n ILE 84 Ca 0.00 0.00 -0.09 0.00 1.00 0.00 0.00 62.75 63.66 2daq n ILE 84 Cb 0.00 0.00 -0.03 0.00 -0.71 0.00 0.00 39.64 38.90 2daq n ILE 84 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 176.55 177.33 2daq h ASN 85 N 0.00 -1.13 -3.60 4.38 2.35 -2.00 -3.41 115.58 112.18 2daq h ASN 85 Ca 0.00 0.19 -0.57 0.00 -0.55 0.00 0.00 56.30 55.37 2daq h ASN 85 Cb 0.00 0.51 0.16 0.00 0.05 0.00 0.00 38.32 39.04 2daq h ASN 85 CO 0.00 -0.34 0.16 1.17 -1.65 0.00 0.00 177.43 176.77 2daq n LYS 86 N -5.42 0.96 -0.11 0.81 3.00 -1.26 -4.96 118.16 111.19 2daq n LYS 86 Ca -0.00 0.37 -0.21 0.00 -0.00 0.00 0.00 58.31 58.47 2daq n LYS 86 Cb 0.34 -2.19 -0.09 0.00 0.00 0.00 0.00 35.03 33.09 2daq n LYS 86 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.40 179.81 2daq n THR 87 N -1.66 1.51 -0.31 3.15 -1.04 -1.26 -4.03 114.28 110.64 2daq n THR 87 Ca 0.13 -0.11 -0.05 0.00 -2.04 0.00 0.00 64.05 61.98 2daq n THR 87 Cb 0.47 -2.07 -0.01 0.00 -1.82 0.00 0.00 70.33 66.90 2daq n THR 87 CO 0.00 0.00 0.00 0.15 -0.64 0.00 0.00 175.07 174.58 2daq h PHE 88 N -1.00 -1.27 -0.77 -1.42 3.57 -1.96 0.88 116.94 114.97 2daq h PHE 88 Ca -0.39 0.10 0.15 0.00 3.53 0.00 0.00 57.97 61.35 2daq h PHE 88 Cb 1.28 0.67 -0.10 0.00 2.79 0.00 0.00 35.95 40.59 2daq h PHE 88 CO -0.08 -0.40 0.31 -0.22 -2.23 0.00 0.00 178.31 175.69 2daq h LYS 89 N -0.09 0.44 -0.23 1.11 3.11 -1.93 1.54 116.57 120.52 2daq h LYS 89 Ca 0.25 -0.03 -0.01 0.00 -2.81 0.00 0.00 60.65 58.05 2daq h LYS 89 Cb 0.55 -0.10 -0.01 0.00 -1.00 0.00 0.00 32.23 31.67 2daq h LYS 89 CO -0.85 0.29 0.10 -0.22 -2.81 0.00 0.00 179.45 175.96 2daq h LYS 90 N 0.45 0.34 -0.80 1.90 3.64 0.27 0.09 116.57 122.47 2daq h LYS 90 Ca 0.42 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 59.71 2daq h LYS 90 Cb 0.64 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.37 2daq h LYS 90 CO -0.41 0.37 0.35 0.00 -2.27 0.00 0.00 179.45 177.49 2daq h ALA 91 N 0.95 1.03 0.75 5.00 0.00 0.25 -1.35 119.26 125.89 2daq h ALA 91 Ca 0.08 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 2daq h ALA 91 Cb 0.15 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 2daq h ALA 91 CO -0.01 0.63 -0.48 -0.07 0.00 0.00 0.00 179.25 179.32 2daq h LEU 92 N 1.14 -1.24 -0.19 0.00 3.38 0.25 0.27 115.31 118.93 2daq h LEU 92 Ca 0.27 0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.34 2daq h LEU 92 Cb 0.17 0.37 -0.07 0.00 0.09 0.00 0.00 40.66 41.22 2daq h LEU 92 CO -0.03 -0.73 -0.54 -0.33 0.09 0.00 0.00 178.44 176.90 2daq h GLU 93 N -1.16 -0.52 -0.39 1.13 5.08 -0.86 -1.07 114.58 116.79 2daq h GLU 93 Ca -0.10 0.04 0.08 0.00 -1.00 0.00 0.00 59.36 58.37 2daq h GLU 93 Cb 0.94 0.12 -0.09 0.00 0.50 0.00 0.00 28.75 30.21 2daq h GLU 93 CO 0.08 -0.35 -0.34 0.93 -1.00 0.00 0.00 179.01 178.34 2daq h GLU 94 N -0.54 -0.26 -0.86 2.33 5.08 -1.16 0.82 114.58 119.98 2daq h GLU 94 Ca 0.04 0.02 0.17 0.00 -1.00 0.00 0.00 59.36 58.59 2daq h GLU 94 Cb 0.65 0.06 -0.16 0.00 0.50 0.00 0.00 28.75 29.80 2daq h GLU 94 CO -0.46 -0.17 -0.23 0.00 -1.00 0.00 0.00 179.01 177.14 2daq h ALA 95 N 0.69 0.53 0.73 3.43 0.00 0.46 0.18 119.26 125.29 2daq h ALA 95 Ca 0.16 0.33 -0.03 0.00 0.00 0.00 0.00 54.91 55.37 2daq h ALA 95 Cb 0.55 0.68 -0.00 0.00 0.00 0.00 0.00 17.79 19.02 2daq h ALA 95 CO -0.54 -0.42 -0.45 0.00 0.00 0.00 0.00 179.25 177.84 2daq h ALA 96 N 1.81 -1.15 -0.52 0.00 0.00 0.31 -2.46 119.26 117.25 2daq h ALA 96 Ca 0.41 -0.23 0.05 0.00 0.00 0.00 0.00 54.91 55.14 2daq h ALA 96 Cb 0.63 0.55 -0.07 0.00 0.00 0.00 0.00 17.79 18.91 2daq h ALA 96 CO -0.89 -1.16 -0.33 -0.22 0.00 0.00 0.00 179.25 176.64 2daq h LYS 97 N -1.11 -0.03 -0.64 0.00 1.63 0.99 -0.04 116.57 117.36 2daq h LYS 97 Ca -0.10 0.00 0.06 0.00 -0.85 0.00 0.00 60.65 59.76 2daq h LYS 97 Cb 0.89 0.01 -0.08 0.00 -0.60 0.00 0.00 32.23 32.45 2daq h LYS 97 CO 0.10 -0.02 -0.38 0.54 -3.45 0.00 0.00 179.45 176.24 2daq n ARG 98 N -4.27 -0.28 -0.31 1.90 5.12 0.34 0.14 116.66 119.30 2daq n ARG 98 Ca 0.01 1.21 0.17 0.00 -1.93 0.00 0.00 57.85 57.31 2daq n ARG 98 Cb 0.15 -1.79 0.35 0.00 -1.16 0.00 0.00 32.46 30.02 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 0.49 -0.07 -1.55 3.57 -0.58 1.51 116.94 120.31 2daq h PHE 99 Ca 0.10 0.05 -0.12 0.00 3.53 0.00 0.00 57.97 61.53 2daq h PHE 99 Cb 0.26 -0.07 -0.01 0.00 2.79 0.00 0.00 35.95 38.92 2daq h PHE 99 CO -0.89 -0.23 -0.50 1.96 -2.23 0.00 0.00 178.31 176.42 2daq h GLN 100 N 0.21 0.18 0.16 1.11 1.08 0.26 -2.89 115.11 115.21 2daq h GLN 100 Ca 0.62 -0.10 -0.01 0.00 -1.45 0.00 0.00 58.65 57.71 2daq h GLN 100 Cb 1.32 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 28.76 2daq h GLN 100 CO -0.67 0.64 -0.08 0.93 -0.95 0.00 0.00 178.83 178.70 2daq h GLU 101 N 0.14 -0.20 -0.76 1.46 5.08 0.71 0.34 114.58 121.35 2daq h GLU 101 Ca 0.01 0.01 0.11 0.00 -1.00 0.00 0.00 59.36 58.49 2daq h GLU 101 Cb 0.93 0.05 -0.13 0.00 0.50 0.00 0.00 28.75 30.10 2daq h GLU 101 CO 0.07 0.23 -0.43 -0.07 -1.00 0.00 0.00 179.01 177.81 2daq h LEU 102 N -0.87 -1.53 -0.27 1.33 4.07 0.60 0.22 115.31 118.86 2daq h LEU 102 Ca -0.02 0.27 -0.07 0.00 0.08 0.00 0.00 57.88 58.14 2daq h LEU 102 Cb 0.52 0.73 -0.01 0.00 1.08 0.00 0.00 40.66 42.98 2daq h LEU 102 CO 0.04 -0.30 -0.11 0.07 -1.08 0.00 0.00 178.44 177.05 2daq h LYS 103 N -0.12 0.56 -3.18 1.13 2.10 -1.60 -3.28 116.57 112.18 2daq h LYS 103 Ca 0.23 -0.24 -0.78 0.00 -2.00 0.00 0.00 60.65 57.86 2daq h LYS 103 Cb 0.55 -0.02 -0.22 0.00 -0.90 0.00 0.00 32.23 31.64 2daq h LYS 103 CO -0.81 0.79 1.39 0.00 -2.00 0.00 0.00 179.45 178.82 2daq n ALA 104 N -2.42 5.30 0.00 0.07 0.00 0.12 -4.56 120.51 119.02 2daq n ALA 104 Ca -0.04 -4.57 -0.01 0.00 0.00 0.00 0.00 53.44 48.82 2daq n ALA 104 Cb 0.35 -2.65 -0.00 0.00 0.00 0.00 0.00 19.45 17.14 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 2.51 0.49 -4.72 0.00 2.88 -0.06 -4.48 113.62 110.24 2daq n SER 105 Ca 0.33 0.07 -0.35 0.00 -1.33 0.00 0.00 58.87 57.59 2daq n SER 105 Cb 0.34 -0.25 0.09 0.00 -0.75 0.00 0.00 64.21 63.64 2daq n SER 105 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2daq s GLY 106 N -3.46 2.48 0.42 0.46 0.00 -1.26 -4.97 107.32 100.99 2daq s GLY 106 Ca -0.03 0.96 -0.23 0.00 0.00 0.00 0.00 44.72 45.43 2daq s GLY 106 CO 0.04 1.38 1.05 2.56 0.00 0.00 0.00 173.10 178.13 2daq s PRO 107 N -3.76 4.06 -0.29 2.90 0.04 -1.26 -5.04 135.00 131.64 2daq s PRO 107 Ca 0.76 1.48 -0.25 0.00 0.04 0.00 0.00 61.00 63.03 2daq s PRO 107 Cb -0.31 -2.42 0.17 0.00 0.04 0.00 0.00 34.50 31.98 2daq s PRO 107 CO 0.43 -0.23 1.33 -1.12 0.04 0.00 0.00 177.00 177.45 2daq s SER 108 N -1.67 -0.16 -0.22 6.66 0.01 -1.26 -5.15 113.70 111.92 2daq s SER 108 Ca 0.60 0.30 -0.11 0.00 1.31 0.00 0.00 55.95 58.06 2daq s SER 108 Cb -0.21 0.31 -0.05 0.00 0.21 0.00 0.00 66.02 66.28 2daq s SER 108 CO 0.26 -0.06 0.20 -0.55 0.41 0.00 0.00 173.24 173.49 2daq s SER 109 N 0.02 6.22 0.00 2.44 0.15 -1.26 -5.21 113.70 116.06 2daq s SER 109 Ca 0.06 0.24 0.00 0.00 0.70 0.00 0.00 55.95 56.95 2daq s SER 109 Cb -0.05 -2.13 0.00 0.00 -1.71 0.00 0.00 66.02 62.14 2daq s SER 109 CO -0.13 0.08 0.00 0.61 1.20 0.00 0.00 173.24 175.01