#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 -7.30 0.06 1.61 7.64 -1.26 -4.83 113.62 109.53 2daq n SER 2 Ca 0.00 1.09 -0.15 0.00 1.01 0.00 0.00 58.87 60.82 2daq n SER 2 Cb 0.00 -4.08 -0.09 0.00 -1.01 0.00 0.00 64.21 59.04 2daq n SER 2 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 2daq h SER 3 N 3.25 -1.51 -2.77 6.43 0.02 -2.03 -3.48 113.55 113.46 2daq h SER 3 Ca 0.00 0.17 0.00 0.00 -0.84 0.00 0.00 61.79 61.12 2daq h SER 3 Cb 0.00 0.58 0.00 0.00 0.14 0.00 0.00 62.40 63.12 2daq h SER 3 CO 0.00 -0.50 0.00 0.61 -1.14 0.00 0.00 176.83 175.80 2daq n GLY 4 N -1.46 2.93 1.32 -3.77 0.00 -1.26 -5.13 105.19 97.81 2daq n GLY 4 Ca -0.07 -1.66 0.00 0.00 0.00 0.00 0.00 46.02 44.30 2daq n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2daq n SER 5 N 0.00 -6.55 -4.74 1.61 7.64 -1.26 -4.92 113.62 105.41 2daq n SER 5 Ca 0.00 0.86 -0.36 0.00 1.01 0.00 0.00 58.87 60.37 2daq n SER 5 Cb 0.00 -3.15 0.05 0.00 -1.01 0.00 0.00 64.21 60.10 2daq n SER 5 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2daq s SER 6 N -1.03 4.84 0.00 6.43 0.15 -1.26 -4.83 113.70 117.99 2daq s SER 6 Ca 0.00 2.49 0.00 0.00 0.70 0.00 0.00 55.95 59.14 2daq s SER 6 Cb 0.00 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.70 2daq s SER 6 CO 0.00 -1.84 0.00 0.61 1.20 0.00 0.00 173.24 173.21 2daq n GLY 7 N 0.67 -2.14 2.04 9.45 0.00 -1.26 -4.94 105.19 109.01 2daq n GLY 7 Ca 0.15 0.67 -0.22 0.00 0.00 0.00 0.00 46.02 46.61 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 -1.32 2.11 -0.50 1.61 5.02 -1.26 -5.02 118.16 118.80 2daq n LYS 8 Ca 0.00 -2.45 0.07 0.00 -2.02 0.00 0.00 58.31 53.91 2daq n LYS 8 Cb 0.00 -1.96 -0.02 0.00 -0.02 0.00 0.00 35.03 33.03 2daq n LYS 8 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2daq n LEU 9 N -0.64 0.00 -3.63 -0.35 4.77 -1.26 -5.01 117.00 110.88 2daq n LEU 9 Ca 0.48 0.54 -0.03 0.00 -0.03 0.00 0.00 56.01 56.97 2daq n LEU 9 Cb 1.12 -1.55 -0.03 0.00 -2.33 0.00 0.00 43.42 40.62 2daq n LEU 9 CO 0.54 -1.71 1.13 -2.28 -1.33 0.00 0.00 177.39 173.73 2daq s HIS 10 N -0.84 -0.06 1.11 -1.77 2.46 -1.26 -5.06 115.29 109.87 2daq s HIS 10 Ca 0.00 0.07 -0.18 0.00 0.47 0.00 0.00 55.06 55.42 2daq s HIS 10 Cb 0.00 0.50 0.10 0.00 -0.13 0.00 0.00 32.58 33.05 2daq s HIS 10 CO 0.00 -0.07 0.06 0.66 -2.47 0.00 0.00 174.74 172.92 2daq n TYR 11 N 0.26 -1.42 -4.01 3.88 4.01 -1.26 -3.54 117.16 115.09 2daq n TYR 11 Ca 0.01 0.14 -0.41 0.00 -0.16 0.00 0.00 57.90 57.48 2daq n TYR 11 Cb 0.58 -1.58 0.01 0.00 -0.31 0.00 0.00 39.34 38.04 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 -2.10 -0.61 -3.74 -0.72 5.02 0.16 -4.91 118.16 111.26 2daq n LYS 12 Ca 0.01 0.26 -0.13 0.00 -2.02 0.00 0.00 58.31 56.44 2daq n LYS 12 Cb 0.61 -2.37 -0.14 0.00 -0.02 0.00 0.00 35.03 33.12 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 -6.74 0.16 -0.09 1.97 0.74 -1.19 -4.80 119.66 109.72 2daq s GLN 13 Ca 0.35 0.46 -0.28 0.00 0.05 0.00 0.00 55.36 55.94 2daq s GLN 13 Cb -0.19 -0.14 -0.02 0.00 1.10 0.00 0.00 33.01 33.76 2daq s GLN 13 CO 0.95 -0.16 0.91 0.42 -0.55 0.00 0.00 175.29 176.86 2daq s ILE 14 N 1.19 4.87 0.19 -2.34 -1.09 -1.26 -0.04 121.20 122.71 2daq s ILE 14 Ca -0.09 1.86 -0.09 0.00 -2.23 0.00 0.00 60.65 60.10 2daq s ILE 14 Cb -0.11 -4.23 -0.01 0.00 -1.58 0.00 0.00 42.46 36.53 2daq s ILE 14 CO -0.07 0.09 0.31 0.68 -1.23 0.00 0.00 174.94 174.71 2daq s VAL 15 N 1.62 0.04 0.46 2.92 -7.23 0.29 -2.96 120.40 115.54 2daq s VAL 15 Ca 0.45 -1.46 -0.00 0.00 -1.81 0.00 0.00 61.98 59.16 2daq s VAL 15 Cb -0.18 -2.00 -0.01 0.00 0.56 0.00 0.00 36.38 34.75 2daq s VAL 15 CO 0.19 -0.19 0.69 0.26 -0.31 0.00 0.00 175.10 175.73 2daq s TRP 16 N -4.00 3.26 0.05 2.82 0.52 0.11 0.04 118.94 121.73 2daq s TRP 16 Ca 0.21 0.30 0.07 0.00 0.02 0.00 0.00 56.10 56.70 2daq s TRP 16 Cb 0.03 -2.32 -0.02 0.00 -1.15 0.00 0.00 33.47 30.00 2daq s TRP 16 CO 0.03 -0.36 -0.19 0.54 0.02 0.00 0.00 176.95 176.99 2daq s VAL 17 N -2.59 1.50 -0.25 4.03 0.11 0.17 -2.91 120.40 120.46 2daq s VAL 17 Ca 0.48 -1.16 -0.08 0.00 -2.93 0.00 0.00 61.98 58.29 2daq s VAL 17 Cb -0.10 -1.32 -0.04 0.00 -1.53 0.00 0.00 36.38 33.39 2daq s VAL 17 CO 0.39 0.12 0.10 -0.75 -3.33 0.00 0.00 175.10 171.64 2daq s LYS 18 N -1.22 3.80 0.00 1.54 2.36 -1.23 -2.36 119.74 122.62 2daq s LYS 18 Ca 0.06 -0.41 0.00 0.00 -2.55 0.00 0.00 55.97 53.07 2daq s LYS 18 Cb -0.09 -3.40 0.00 0.00 -1.05 0.00 0.00 37.83 33.29 2daq s LYS 18 CO 0.02 -0.11 0.00 1.28 1.55 0.00 0.00 175.35 178.09 2daq n LEU 19 N 4.73 0.00 0.00 5.43 4.77 -1.26 -5.06 117.00 125.60 2daq n LEU 19 Ca -0.16 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.82 2daq n LEU 19 Cb 0.52 -0.06 0.00 0.00 -2.33 0.00 0.00 43.42 41.55 2daq n LEU 19 CO 0.32 -0.23 0.00 0.61 -1.33 0.00 0.00 177.39 176.77 2daq n GLY 20 N 3.35 -0.82 0.47 -0.72 0.00 -1.26 -4.98 105.19 101.23 2daq n GLY 20 Ca 0.00 0.33 -0.15 0.00 0.00 0.00 0.00 46.02 46.20 2daq n GLY 20 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 2daq h ASN 21 N 0.00 -1.77 -3.34 1.61 2.35 -2.03 -3.40 115.58 109.00 2daq h ASN 21 Ca 0.00 0.22 -0.56 0.00 -0.55 0.00 0.00 56.30 55.41 2daq h ASN 21 Cb 0.00 0.70 -0.04 0.00 0.05 0.00 0.00 38.32 39.03 2daq h ASN 21 CO 0.00 -0.46 0.01 -0.31 -1.65 0.00 0.00 177.43 175.01 2daq s TYR 22 N -5.69 3.76 0.00 1.19 1.51 -1.26 -5.02 117.35 111.85 2daq s TYR 22 Ca -0.15 1.30 0.00 0.00 -1.01 0.00 0.00 57.07 57.21 2daq s TYR 22 Cb 0.07 -2.53 0.00 0.00 -0.11 0.00 0.00 41.96 39.40 2daq s TYR 22 CO 0.61 0.51 0.43 0.54 -1.11 0.00 0.00 175.55 176.53 2daq n ARG 23 N 1.38 0.00 -3.75 -0.62 1.74 -1.26 -4.49 116.66 109.65 2daq n ARG 23 Ca -0.08 0.43 -0.13 0.00 -0.77 0.00 0.00 57.85 57.30 2daq n ARG 23 Cb 0.51 -0.90 -0.09 0.00 -1.02 0.00 0.00 32.46 30.96 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 -0.91 -0.22 -0.00 -1.55 0.52 -1.26 -4.51 118.94 111.00 2daq s TRP 24 Ca 0.00 0.38 0.07 0.00 0.02 0.00 0.00 56.10 56.57 2daq s TRP 24 Cb 0.00 0.11 -0.02 0.00 -1.15 0.00 0.00 33.47 32.41 2daq s TRP 24 CO 0.00 -0.37 -0.22 -0.46 0.02 0.00 0.00 176.95 175.92 2daq s TRP 25 N -1.12 2.44 0.30 -1.98 -0.11 -1.00 -4.91 118.94 112.57 2daq s TRP 25 Ca -0.12 -0.35 -0.28 0.00 1.22 0.00 0.00 56.10 56.57 2daq s TRP 25 Cb -0.05 -1.50 -0.09 0.00 -1.50 0.00 0.00 33.47 30.33 2daq s TRP 25 CO 0.04 0.09 1.08 -1.25 -4.62 0.00 0.00 176.95 172.28 2daq s PRO 26 N -0.89 4.56 0.16 5.86 0.04 -1.26 0.41 135.00 143.88 2daq s PRO 26 Ca 0.11 1.72 -0.20 0.00 0.04 0.00 0.00 61.00 62.67 2daq s PRO 26 Cb -0.10 -3.07 0.05 0.00 0.04 0.00 0.00 34.50 31.42 2daq s PRO 26 CO 0.01 0.17 0.54 0.00 0.04 0.00 0.00 177.00 177.75 2daq s ALA 27 N -1.26 -1.31 -0.04 8.56 0.00 0.11 -3.10 121.76 124.71 2daq s ALA 27 Ca 0.47 0.22 0.03 0.00 0.00 0.00 0.00 51.96 52.68 2daq s ALA 27 Cb -0.30 0.82 0.00 0.00 0.00 0.00 0.00 23.12 23.65 2daq s ALA 27 CO 0.38 -0.75 -0.14 -2.00 0.00 0.00 0.00 175.76 173.25 2daq s GLU 28 N -3.79 1.58 0.04 0.00 2.12 -0.90 0.11 118.70 117.86 2daq s GLU 28 Ca 0.03 -0.49 -0.31 0.00 0.36 0.00 0.00 54.97 54.56 2daq s GLU 28 Cb -0.00 -1.37 -0.06 0.00 0.26 0.00 0.00 34.13 32.96 2daq s GLU 28 CO -0.11 0.16 1.39 0.42 -0.54 0.00 0.00 175.26 176.59 2daq s ILE 29 N 0.22 3.60 0.48 -3.70 1.01 0.94 -1.01 121.20 122.74 2daq s ILE 29 Ca -0.06 1.06 0.06 0.00 0.00 0.00 0.00 60.65 61.70 2daq s ILE 29 Cb -0.12 -3.68 -0.00 0.00 0.01 0.00 0.00 42.46 38.67 2daq s ILE 29 CO 0.02 0.03 0.31 0.00 0.00 0.00 0.00 174.94 175.30 2daq s ASN 31 N -4.12 6.36 0.49 0.00 -0.87 -1.26 -4.08 114.94 111.45 2daq s ASN 31 Ca 0.37 0.39 0.28 0.00 -1.57 0.00 0.00 52.86 52.32 2daq s ASN 31 Cb -0.00 -2.00 0.85 0.00 -0.02 0.00 0.00 41.25 40.07 2daq s ASN 31 CO 0.22 -0.12 1.79 1.55 -2.57 0.00 0.00 177.10 177.97 2daq h PRO 32 N 1.55 0.00 0.00 -0.60 0.13 -1.93 -2.61 132.00 128.54 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 0.65 0.02 -0.31 0.54 -0.23 0.00 0.00 178.00 178.67 2daq n ARG 33 N -3.11 0.08 -0.03 0.86 5.12 -1.26 -4.23 116.66 114.09 2daq n ARG 33 Ca 0.02 0.04 -0.02 0.00 -1.93 0.00 0.00 57.85 55.96 2daq n ARG 33 Cb 0.42 -1.57 -0.01 0.00 -1.16 0.00 0.00 32.46 30.15 2daq n ARG 33 CO 0.00 0.00 0.00 0.45 -1.93 0.00 0.00 177.63 176.15 2daq n SER 34 N -1.70 0.83 -4.15 0.55 2.88 -1.01 -4.96 113.62 106.06 2daq n SER 34 Ca 0.06 0.42 -0.36 0.00 -1.33 0.00 0.00 58.87 57.66 2daq n SER 34 Cb 0.37 -0.67 0.05 0.00 -0.75 0.00 0.00 64.21 63.21 2daq n SER 34 CO 0.00 0.00 0.00 1.33 -1.23 0.00 0.00 175.04 175.14 2daq n VAL 35 N -3.34 0.17 -2.02 2.46 0.24 -1.06 -4.90 118.33 109.88 2daq n VAL 35 Ca -0.03 -0.44 -0.32 0.00 -2.04 0.00 0.00 64.34 61.50 2daq n VAL 35 Cb 0.12 -0.16 0.01 0.00 -1.47 0.00 0.00 33.84 32.34 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 -2.14 3.34 0.46 7.34 0.04 -1.26 -4.82 135.00 137.96 2daq s PRO 36 Ca 0.48 1.14 0.26 0.00 0.04 0.00 0.00 61.00 62.92 2daq s PRO 36 Cb -0.26 -2.04 1.30 0.00 0.04 0.00 0.00 34.50 33.54 2daq s PRO 36 CO 0.75 -0.79 1.80 -0.07 0.04 0.00 0.00 177.00 178.74 2daq h LEU 37 N 0.33 0.24 -0.66 -3.56 -0.00 -1.93 0.24 115.31 109.97 2daq h LEU 37 Ca -0.46 0.04 0.13 0.00 -0.00 0.00 0.00 57.88 57.59 2daq h LEU 37 Cb 1.21 0.00 -0.12 0.00 -0.00 0.00 0.00 40.66 41.75 2daq h LEU 37 CO 0.58 0.05 -0.16 -1.13 -0.00 0.00 0.00 178.44 177.78 2daq h ASN 38 N 0.21 -0.60 0.12 -0.43 -1.24 -2.00 0.55 115.58 112.19 2daq h ASN 38 Ca 0.55 0.20 -0.01 0.00 0.71 0.00 0.00 56.30 57.75 2daq h ASN 38 Cb 1.76 0.40 0.00 0.00 0.73 0.00 0.00 38.32 41.21 2daq h ASN 38 CO -0.16 -0.21 -0.06 0.40 -1.29 0.00 0.00 177.43 176.11 2daq h ILE 39 N 0.00 1.06 -0.92 2.57 1.08 -0.91 -3.20 117.51 117.20 2daq h ILE 39 Ca 0.32 -1.07 0.23 0.00 -0.39 0.00 0.00 64.86 63.94 2daq h ILE 39 Cb 0.48 1.70 -0.17 0.00 -3.07 0.00 0.00 36.82 35.77 2daq h ILE 39 CO -0.67 0.24 -0.02 1.56 -0.69 0.00 0.00 178.15 178.57 2daq h GLN 40 N -0.70 0.04 -1.10 2.37 4.20 -0.64 1.46 115.11 120.74 2daq h GLN 40 Ca -0.02 -0.00 0.30 0.00 0.06 0.00 0.00 58.65 58.99 2daq h GLN 40 Cb 0.52 -0.01 -0.08 0.00 0.30 0.00 0.00 27.48 28.22 2daq h GLN 40 CO 0.03 0.03 0.74 0.78 -0.67 0.00 0.00 178.83 179.73 2daq h GLY 41 N 0.04 0.77 -5.43 3.46 0.00 0.05 -3.41 103.07 98.55 2daq h GLY 41 Ca 0.52 -0.12 -0.67 0.00 0.00 0.00 0.00 47.33 47.06 2daq h GLY 41 CO -0.86 -0.10 0.54 1.04 0.00 0.00 0.00 176.54 177.16 2daq n LEU 42 N -4.47 1.92 -4.87 3.11 4.77 0.50 -4.93 117.00 113.03 2daq n LEU 42 Ca 0.26 1.11 -0.32 0.00 -0.03 0.00 0.00 56.01 57.03 2daq n LEU 42 Cb 1.04 -1.22 -0.06 0.00 -2.33 0.00 0.00 43.42 40.85 2daq n LEU 42 CO 0.31 -0.89 0.26 -0.54 -1.33 0.00 0.00 177.39 175.19 2daq s LYS 43 N 0.75 3.85 0.00 3.23 -0.14 -1.26 -5.05 119.74 121.12 2daq s LYS 43 Ca 0.84 0.37 0.00 0.00 -1.36 0.00 0.00 55.97 55.82 2daq s LYS 43 Cb -0.92 -2.62 0.00 0.00 -1.68 0.00 0.00 37.83 32.62 2daq s LYS 43 CO 0.47 0.29 0.00 0.72 -0.76 0.00 0.00 175.35 176.07 2daq n HIS 44 N -0.14 -0.26 -3.90 3.18 8.25 -1.26 -5.03 115.22 116.06 2daq n HIS 44 Ca 0.01 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.37 2daq n HIS 44 Cb 0.52 0.00 -0.01 0.00 1.12 0.00 0.00 29.99 31.63 2daq n HIS 44 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 2daq n ASP 45 N -0.26 1.97 -3.63 0.41 -0.08 -1.26 -5.12 116.55 108.57 2daq n ASP 45 Ca 0.00 -1.70 -0.30 0.00 -1.51 0.00 0.00 54.79 51.28 2daq n ASP 45 Cb 0.00 0.04 0.27 0.00 2.34 0.00 0.00 41.12 43.77 2daq n ASP 45 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 2daq s LEU 46 N 0.00 -0.28 0.00 -2.67 1.43 -1.26 -3.85 118.68 112.05 2daq s LEU 46 Ca 0.06 0.79 0.00 0.00 -1.03 0.00 0.00 54.13 53.95 2daq s LEU 46 Cb -0.00 -2.36 0.00 0.00 0.03 0.00 0.00 46.19 43.86 2daq s LEU 46 CO 0.04 -4.82 0.00 0.61 0.23 0.00 0.00 176.35 172.41 2daq n GLY 47 N 0.39 0.51 3.50 -3.19 0.00 -1.26 -4.84 105.19 100.31 2daq n GLY 47 Ca 0.12 -0.01 -0.62 0.00 0.00 0.00 0.00 46.02 45.51 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 1.45 1.17 -4.65 1.61 9.92 -1.25 -4.76 116.55 120.03 2daq n ASP 48 Ca 0.00 0.90 -0.24 0.00 -0.53 0.00 0.00 54.79 54.92 2daq n ASP 48 Cb 0.00 -0.94 -0.08 0.00 -0.64 0.00 0.00 41.12 39.47 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 4.67 2.62 0.13 1.24 -0.12 -1.17 -4.82 117.98 120.55 2daq s PHE 49 Ca 1.11 -0.34 -0.30 0.00 -0.05 0.00 0.00 56.93 57.35 2daq s PHE 49 Cb -1.42 -1.40 -0.07 0.00 -0.63 0.00 0.00 43.02 39.51 2daq s PHE 49 CO 0.71 0.51 1.14 -1.25 -0.05 0.00 0.00 175.22 176.28 2daq s PRO 50 N -3.72 4.53 0.04 1.99 0.04 -1.26 -3.49 135.00 133.13 2daq s PRO 50 Ca 0.34 1.74 0.01 0.00 0.04 0.00 0.00 61.00 63.13 2daq s PRO 50 Cb -0.03 -3.30 -0.02 0.00 0.04 0.00 0.00 34.50 31.18 2daq s PRO 50 CO 0.20 -0.05 -0.06 0.14 0.04 0.00 0.00 177.00 177.27 2daq s VAL 51 N 0.24 0.41 -0.19 -0.36 -7.23 -1.12 0.18 120.40 112.33 2daq s VAL 51 Ca 0.53 -1.13 -0.02 0.00 -1.81 0.00 0.00 61.98 59.55 2daq s VAL 51 Cb -0.29 -0.63 -0.01 0.00 0.56 0.00 0.00 36.38 36.01 2daq s VAL 51 CO 0.33 -0.48 -0.08 0.12 -0.31 0.00 0.00 175.10 174.68 2daq s PHE 52 N -1.69 2.90 -0.21 2.82 5.36 -0.18 -2.49 117.98 124.50 2daq s PHE 52 Ca -0.09 -0.88 -0.22 0.00 -0.96 0.00 0.00 56.93 54.78 2daq s PHE 52 Cb -0.08 -2.00 -0.02 0.00 -0.34 0.00 0.00 43.02 40.58 2daq s PHE 52 CO -0.01 -0.44 0.67 -0.06 -1.46 0.00 0.00 175.22 173.92 2daq s PHE 53 N 1.06 3.36 0.88 10.12 0.40 -0.71 -2.11 117.98 130.98 2daq s PHE 53 Ca 0.00 0.97 -0.11 0.00 -0.60 0.00 0.00 56.93 57.19 2daq s PHE 53 Cb -0.15 -2.86 0.12 0.00 0.51 0.00 0.00 43.02 40.65 2daq s PHE 53 CO -0.01 -0.23 1.10 -0.06 0.70 0.00 0.00 175.22 176.71 2daq s PHE 54 N 2.13 2.22 0.00 0.36 0.08 -1.18 0.19 117.98 121.79 2daq s PHE 54 Ca 0.30 1.44 0.00 0.00 0.12 0.00 0.00 56.93 58.79 2daq s PHE 54 Cb -0.16 -3.15 0.00 0.00 -0.57 0.00 0.00 43.02 39.14 2daq s PHE 54 CO 0.10 -2.37 0.00 0.41 -0.10 0.00 0.00 175.22 173.26 2daq n GLY 55 N -0.80 1.41 0.08 4.36 0.00 -1.26 -4.17 105.19 104.81 2daq n GLY 55 Ca 0.08 -0.03 -0.15 0.00 0.00 0.00 0.00 46.02 45.92 2daq n GLY 55 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 2daq h SER 56 N 0.00 0.10 -3.20 1.61 0.87 -1.91 -3.48 113.55 107.54 2daq h SER 56 Ca 0.00 -0.99 -0.01 0.00 -1.23 0.00 0.00 61.79 59.57 2daq h SER 56 Cb 0.00 -0.03 0.01 0.00 -0.44 0.00 0.00 62.40 61.93 2daq h SER 56 CO 0.00 1.09 -0.02 1.41 -0.53 0.00 0.00 176.83 178.78 2daq n HIS 57 N -4.50 -0.23 -3.85 2.24 -0.00 0.13 -5.07 115.22 103.93 2daq n HIS 57 Ca -0.11 0.08 -0.12 0.00 -0.00 0.00 0.00 57.72 57.58 2daq n HIS 57 Cb 0.56 -2.04 -0.12 0.00 -0.00 0.00 0.00 29.99 28.38 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 -2.42 -0.07 0.06 0.41 1.01 -1.21 -4.95 116.67 109.51 2daq s ASP 58 Ca 0.01 0.10 -0.07 0.00 0.71 0.00 0.00 52.55 53.30 2daq s ASP 58 Cb -0.00 0.22 -0.05 0.00 1.01 0.00 0.00 42.92 44.10 2daq s ASP 58 CO 0.06 -0.12 0.32 -0.31 0.21 0.00 0.00 175.17 175.33 2daq s TYR 59 N -0.32 3.56 0.02 4.23 2.02 -1.26 -1.74 117.35 123.86 2daq s TYR 59 Ca -0.04 0.61 -0.17 0.00 -0.37 0.00 0.00 57.07 57.10 2daq s TYR 59 Cb -0.03 -2.03 0.03 0.00 -0.40 0.00 0.00 41.96 39.54 2daq s TYR 59 CO 0.00 0.55 0.39 0.71 -1.57 0.00 0.00 175.55 175.63 2daq s TYR 60 N -1.41 -0.24 -0.41 2.71 2.02 -1.04 -4.99 117.35 113.99 2daq s TYR 60 Ca 0.32 0.26 -0.15 0.00 -0.37 0.00 0.00 57.07 57.14 2daq s TYR 60 Cb -0.13 0.18 0.02 0.00 -0.40 0.00 0.00 41.96 41.63 2daq s TYR 60 CO 0.19 -0.51 0.30 -1.58 -1.57 0.00 0.00 175.55 172.38 2daq s TRP 61 N -2.06 3.24 -0.03 2.71 0.52 -1.26 -2.81 118.94 119.24 2daq s TRP 61 Ca -0.08 -0.58 0.04 0.00 0.02 0.00 0.00 56.10 55.50 2daq s TRP 61 Cb -0.02 -2.60 -0.00 0.00 -1.15 0.00 0.00 33.47 29.70 2daq s TRP 61 CO 0.00 -0.59 -0.13 0.14 0.02 0.00 0.00 176.95 176.39 2daq s VAL 62 N 1.69 1.09 0.45 4.03 -7.23 -1.23 -4.94 120.40 114.26 2daq s VAL 62 Ca 0.05 -0.55 -0.07 0.00 -1.81 0.00 0.00 61.98 59.60 2daq s VAL 62 Cb -0.19 -0.94 0.12 0.00 0.56 0.00 0.00 36.38 35.93 2daq s VAL 62 CO 0.10 0.32 0.26 0.00 -0.31 0.00 0.00 175.10 175.47 2daq n HIS 63 N 3.09 -2.51 -4.12 2.82 1.44 -1.26 -3.03 115.22 111.64 2daq n HIS 63 Ca -0.17 -0.24 -0.26 0.00 -2.01 0.00 0.00 57.72 55.03 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 -3.58 2.74 0.00 -1.40 -2.07 -1.26 -4.52 119.66 109.57 2daq s GLN 64 Ca 0.20 -0.94 0.00 0.00 -1.82 0.00 0.00 55.36 52.80 2daq s GLN 64 Cb -0.04 -2.56 0.00 0.00 -1.09 0.00 0.00 33.01 29.33 2daq s GLN 64 CO 0.17 0.48 0.00 0.41 -1.32 0.00 0.00 175.29 175.03 2daq n GLY 65 N -0.24 0.36 0.00 2.60 0.00 -1.26 -4.89 105.19 101.76 2daq n GLY 65 Ca -0.09 0.00 0.08 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.67 1.10 -4.07 1.61 5.12 -1.26 -4.95 116.66 112.54 2daq n ARG 66 Ca 0.00 -0.03 -0.32 0.00 -1.93 0.00 0.00 57.85 55.57 2daq n ARG 66 Cb 0.00 -1.34 -0.07 0.00 -1.16 0.00 0.00 32.46 29.89 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 -2.76 4.71 0.14 1.55 -7.23 -1.26 -3.56 120.40 111.99 2daq s VAL 67 Ca 0.04 -0.53 0.09 0.00 -1.81 0.00 0.00 61.98 59.77 2daq s VAL 67 Cb 0.13 -3.20 -0.04 0.00 0.56 0.00 0.00 36.38 33.82 2daq s VAL 67 CO 0.72 0.26 -0.15 -0.36 -0.31 0.00 0.00 175.10 175.26 2daq s PHE 68 N -1.29 2.57 -0.08 2.82 0.40 -1.15 -4.82 117.98 116.44 2daq s PHE 68 Ca 0.26 -0.24 -0.30 0.00 -0.60 0.00 0.00 56.93 56.05 2daq s PHE 68 Cb -0.12 -1.32 -0.03 0.00 0.51 0.00 0.00 43.02 42.06 2daq s PHE 68 CO 0.18 0.44 1.23 -1.25 0.70 0.00 0.00 175.22 176.52 2daq s PRO 69 N -2.41 4.31 -0.19 0.24 0.04 -1.26 0.06 135.00 135.79 2daq s PRO 69 Ca 0.21 1.69 -0.28 0.00 0.04 0.00 0.00 61.00 62.66 2daq s PRO 69 Cb -0.10 -3.62 -0.00 0.00 0.04 0.00 0.00 34.50 30.82 2daq s PRO 69 CO 0.12 -0.53 0.97 -0.47 0.04 0.00 0.00 177.00 177.13 2daq s TYR 70 N 2.60 3.40 0.41 0.56 6.14 -1.16 -4.91 117.35 124.39 2daq s TYR 70 Ca 0.56 1.43 -0.06 0.00 0.64 0.00 0.00 57.07 59.64 2daq s TYR 70 Cb -0.24 -3.18 -0.05 0.00 0.42 0.00 0.00 41.96 38.91 2daq s TYR 70 CO 0.20 -0.36 0.71 0.08 0.64 0.00 0.00 175.55 176.82 2daq s VAL 71 N 2.67 4.92 -0.52 3.14 1.01 -1.26 -4.97 120.40 125.39 2daq s VAL 71 Ca 0.43 0.21 -0.04 0.00 0.00 0.00 0.00 61.98 62.58 2daq s VAL 71 Cb -0.16 -3.80 0.14 0.00 0.00 0.00 0.00 36.38 32.55 2daq s VAL 71 CO 0.10 -0.62 0.34 -0.70 0.00 0.00 0.00 175.10 174.22 2daq s GLU 72 N -4.21 2.36 0.00 2.72 -6.30 -1.26 -4.77 118.70 107.24 2daq s GLU 72 Ca 0.47 -2.12 0.00 0.00 -2.50 0.00 0.00 54.97 50.81 2daq s GLU 72 Cb -0.10 -3.72 0.00 0.00 0.00 0.00 0.00 34.13 30.30 2daq s GLU 72 CO 0.37 -1.14 0.00 0.41 0.02 0.00 0.00 175.26 174.92 2daq n GLY 73 N 4.17 -0.92 1.97 -1.50 0.00 -1.26 -5.05 105.19 102.60 2daq n GLY 73 Ca 0.02 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 45.76 2daq n GLY 73 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2daq n ASP 74 N -0.27 0.00 -0.06 1.61 2.03 -1.26 -4.96 116.55 113.65 2daq n ASP 74 Ca 0.00 0.00 -0.13 0.00 0.52 0.00 0.00 54.79 55.18 2daq n ASP 74 Cb 0.00 0.43 -0.12 0.00 -0.72 0.00 0.00 41.12 40.71 2daq n ASP 74 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 2daq h LYS 75 N 0.00 -0.01 -5.66 -0.67 3.64 -1.96 -3.49 116.57 108.42 2daq h LYS 75 Ca 0.00 0.00 -0.09 0.00 -1.27 0.00 0.00 60.65 59.29 2daq h LYS 75 Cb 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.83 2daq h LYS 75 CO 0.00 0.85 -0.81 0.43 -2.27 0.00 0.00 179.45 177.65 2daq n SER 76 N -4.67 -7.27 0.00 4.20 7.64 -1.26 -4.89 113.62 107.36 2daq n SER 76 Ca -0.09 0.53 0.00 0.00 1.01 0.00 0.00 58.87 60.32 2daq n SER 76 Cb 0.41 -4.16 0.00 0.00 -1.01 0.00 0.00 64.21 59.45 2daq n SER 76 CO 0.00 0.00 0.00 0.33 -3.01 0.00 0.00 175.04 172.36 2daq n PHE 77 N 0.06 -0.55 -3.77 1.43 7.35 -1.26 -5.04 117.46 115.68 2daq n PHE 77 Ca 0.04 0.00 -0.32 0.00 -0.76 0.00 0.00 57.45 56.41 2daq n PHE 77 Cb 0.43 0.11 -0.09 0.00 0.35 0.00 0.00 39.48 40.28 2daq n PHE 77 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 2daq n ALA 78 N -2.01 3.62 0.07 3.13 0.00 -1.26 -4.78 120.51 119.28 2daq n ALA 78 Ca 0.00 -4.57 0.00 0.00 0.00 0.00 0.00 53.44 48.87 2daq n ALA 78 Cb 0.00 -1.36 0.00 0.00 0.00 0.00 0.00 19.45 18.09 2daq n ALA 78 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2daq n GLU 79 N 2.10 0.00 0.00 0.00 -0.58 -1.26 -4.98 120.64 115.92 2daq n GLU 79 Ca 0.21 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.95 2daq n GLU 79 Cb 0.36 -0.34 0.00 0.00 -0.57 0.00 0.00 31.44 30.88 2daq n GLU 79 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2daq n GLY 80 N 2.99 0.99 1.88 0.62 0.00 -1.26 -3.29 105.19 107.12 2daq n GLY 80 Ca 0.00 0.45 0.00 0.00 0.00 0.00 0.00 46.02 46.47 2daq n GLY 80 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 2daq n GLN 81 N 0.00 0.00 -3.48 1.61 7.27 -1.26 -5.03 117.38 116.49 2daq n GLN 81 Ca 0.00 0.00 -0.27 0.00 0.07 0.00 0.00 57.00 56.80 2daq n GLN 81 Cb 0.00 -0.01 -0.11 0.00 2.41 0.00 0.00 30.24 32.53 2daq n GLN 81 CO 0.00 0.00 0.00 0.95 0.07 0.00 0.00 177.06 178.08 2daq s THR 82 N -1.25 0.69 -1.00 1.69 -4.23 -1.26 -5.06 115.64 105.23 2daq s THR 82 Ca 0.00 -2.75 -0.23 0.00 -1.18 0.00 0.00 61.69 57.53 2daq s THR 82 Cb 0.00 -1.48 0.05 0.00 1.34 0.00 0.00 72.50 72.41 2daq s THR 82 CO 0.00 -1.16 1.42 -0.55 -0.54 0.00 0.00 174.62 173.79 2daq s SER 83 N -0.00 6.49 -0.35 3.99 0.15 -1.26 -4.90 113.70 117.81 2daq s SER 83 Ca 0.29 -1.42 0.01 0.00 0.70 0.00 0.00 55.95 55.53 2daq s SER 83 Cb -0.02 -2.56 0.11 0.00 -1.71 0.00 0.00 66.02 61.84 2daq s SER 83 CO -0.16 -1.51 0.12 -0.63 1.20 0.00 0.00 173.24 172.27 2daq s ILE 84 N 4.90 1.33 0.00 6.45 1.01 -1.26 -4.86 121.20 128.76 2daq s ILE 84 Ca 0.45 -1.90 0.00 0.00 0.00 0.00 0.00 60.65 59.19 2daq s ILE 84 Cb -0.01 -1.98 0.00 0.00 0.01 0.00 0.00 42.46 40.48 2daq s ILE 84 CO -0.08 -0.71 0.00 -3.20 0.00 0.00 0.00 174.94 170.94 2daq n ASN 85 N 4.39 0.00 -4.65 3.58 2.85 -1.26 -4.93 115.26 115.24 2daq n ASN 85 Ca 0.02 0.00 -0.63 0.00 -0.11 0.00 0.00 54.58 53.85 2daq n ASN 85 Cb 0.40 0.00 -0.09 0.00 1.24 0.00 0.00 39.78 41.33 2daq n ASN 85 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 2daq n LYS 86 N 0.00 0.13 -0.03 1.20 4.76 -1.26 -4.84 118.16 118.12 2daq n LYS 86 Ca 0.00 0.05 -0.15 0.00 -2.87 0.00 0.00 58.31 55.34 2daq n LYS 86 Cb 0.00 -1.57 -0.10 0.00 -1.84 0.00 0.00 35.03 31.52 2daq n LYS 86 CO 0.00 0.00 0.00 1.15 -1.37 0.00 0.00 177.40 177.18 2daq h THR 87 N 4.23 1.48 -0.30 -0.18 2.02 -1.96 -2.83 112.91 115.38 2daq h THR 87 Ca -0.47 -1.76 0.06 0.00 0.77 0.00 0.00 66.41 65.01 2daq h THR 87 Cb 1.39 2.52 -0.08 0.00 -1.74 0.00 0.00 68.15 70.24 2daq h THR 87 CO 0.85 0.49 -0.45 0.15 0.37 0.00 0.00 175.52 176.93 2daq h PHE 88 N -0.37 -1.31 -0.96 3.16 3.57 -1.95 1.13 116.94 120.21 2daq h PHE 88 Ca -0.02 0.06 0.10 0.00 3.53 0.00 0.00 57.97 61.64 2daq h PHE 88 Cb 0.92 0.62 -0.07 0.00 2.79 0.00 0.00 35.95 40.21 2daq h PHE 88 CO 0.15 -0.47 0.62 0.87 -2.23 0.00 0.00 178.31 177.25 2daq h LYS 89 N -0.40 0.96 -0.06 1.11 1.57 -1.96 1.21 116.57 118.99 2daq h LYS 89 Ca 0.10 -0.06 -0.08 0.00 -1.87 0.00 0.00 60.65 58.75 2daq h LYS 89 Cb 0.61 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 2daq h LYS 89 CO -0.51 0.63 -0.33 -0.22 -0.57 0.00 0.00 179.45 178.44 2daq h LYS 90 N 0.98 0.12 0.15 3.15 3.64 -0.43 -1.31 116.57 122.88 2daq h LYS 90 Ca 0.45 -0.05 -0.29 0.00 -1.27 0.00 0.00 60.65 59.50 2daq h LYS 90 Cb 0.40 -0.01 0.01 0.00 -0.41 0.00 0.00 32.23 32.23 2daq h LYS 90 CO -0.21 0.45 -1.28 0.00 -2.27 0.00 0.00 179.45 176.13 2daq h ALA 91 N 1.55 0.04 -0.17 5.00 0.00 0.50 -2.67 119.26 123.52 2daq h ALA 91 Ca 0.01 -0.86 0.00 0.00 0.00 0.00 0.00 54.91 54.06 2daq h ALA 91 Cb 0.65 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 2daq h ALA 91 CO 0.05 0.88 0.11 -0.07 0.00 0.00 0.00 179.25 180.22 2daq h LEU 92 N 0.11 0.19 0.86 0.00 3.38 0.16 0.30 115.31 120.33 2daq h LEU 92 Ca -0.16 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.76 2daq h LEU 92 Cb 1.99 -0.05 0.01 0.00 0.09 0.00 0.00 40.66 42.70 2daq h LEU 92 CO 0.22 0.14 -0.41 -0.33 0.09 0.00 0.00 178.44 178.15 2daq h GLU 93 N 0.23 -1.12 -0.53 1.13 5.08 -1.24 -1.55 114.58 116.59 2daq h GLU 93 Ca 0.06 0.08 0.09 0.00 -1.00 0.00 0.00 59.36 58.59 2daq h GLU 93 Cb -0.02 0.25 -0.10 0.00 0.50 0.00 0.00 28.75 29.38 2daq h GLU 93 CO -0.01 -0.74 -0.40 0.93 -1.00 0.00 0.00 179.01 177.79 2daq h GLU 94 N -1.19 -0.23 -0.59 2.33 5.08 -1.39 0.55 114.58 119.15 2daq h GLU 94 Ca -0.12 0.02 0.12 0.00 -1.00 0.00 0.00 59.36 58.37 2daq h GLU 94 Cb 0.89 0.05 -0.11 0.00 0.50 0.00 0.00 28.75 30.08 2daq h GLU 94 CO 0.19 -0.15 -0.15 0.00 -1.00 0.00 0.00 179.01 177.90 2daq h ALA 95 N 0.69 0.38 0.72 3.43 0.00 -0.86 0.11 119.26 123.73 2daq h ALA 95 Ca 0.18 0.23 -0.03 0.00 0.00 0.00 0.00 54.91 55.29 2daq h ALA 95 Cb 0.56 0.45 -0.00 0.00 0.00 0.00 0.00 17.79 18.80 2daq h ALA 95 CO -0.65 -0.44 -0.45 0.00 0.00 0.00 0.00 179.25 177.71 2daq h ALA 96 N 1.57 -1.15 -0.27 0.00 0.00 0.34 -1.30 119.26 118.45 2daq h ALA 96 Ca 0.28 -0.23 0.03 0.00 0.00 0.00 0.00 54.91 54.99 2daq h ALA 96 Cb 0.43 0.56 -0.03 0.00 0.00 0.00 0.00 17.79 18.75 2daq h ALA 96 CO -0.61 -1.16 -0.18 0.87 0.00 0.00 0.00 179.25 178.17 2daq h LYS 97 N -1.11 -0.03 -0.79 0.00 1.57 0.11 0.28 116.57 116.61 2daq h LYS 97 Ca -0.09 0.00 0.07 0.00 -1.87 0.00 0.00 60.65 58.76 2daq h LYS 97 Cb 0.89 0.01 -0.10 0.00 0.08 0.00 0.00 32.23 33.11 2daq h LYS 97 CO 0.09 -0.02 -0.53 0.00 -0.57 0.00 0.00 179.45 178.43 2daq h ARG 98 N -0.03 -0.07 -1.20 3.15 2.47 -0.77 1.13 114.38 119.05 2daq h ARG 98 Ca 0.04 0.00 0.39 0.00 -1.26 0.00 0.00 59.98 59.16 2daq h ARG 98 Cb 0.14 0.02 -0.13 0.00 -1.65 0.00 0.00 29.97 28.35 2daq h ARG 98 CO -0.27 -0.05 0.76 0.35 0.56 0.00 0.00 179.97 181.32 2daq h PHE 99 N -0.07 0.63 0.08 3.04 3.57 0.07 1.73 116.94 125.99 2daq h PHE 99 Ca 0.13 0.03 -0.25 0.00 3.53 0.00 0.00 57.97 61.40 2daq h PHE 99 Cb 0.40 -0.16 -0.00 0.00 2.79 0.00 0.00 35.95 38.98 2daq h PHE 99 CO -0.96 -0.18 -1.14 1.96 -2.23 0.00 0.00 178.31 175.77 2daq h GLN 100 N 0.16 0.22 0.19 1.11 1.08 0.29 -3.19 115.11 114.98 2daq h GLN 100 Ca 0.77 -0.34 -0.01 0.00 -1.45 0.00 0.00 58.65 57.62 2daq h GLN 100 Cb 2.24 0.12 0.00 0.00 -0.05 0.00 0.00 27.48 29.80 2daq h GLN 100 CO -0.45 1.14 -0.09 0.93 -0.95 0.00 0.00 178.83 179.41 2daq h GLU 101 N 0.07 -0.24 -0.75 1.46 5.08 0.72 0.23 114.58 121.15 2daq h GLU 101 Ca -0.10 0.02 0.09 0.00 -1.00 0.00 0.00 59.36 58.37 2daq h GLU 101 Cb 1.86 0.06 -0.12 0.00 0.50 0.00 0.00 28.75 31.05 2daq h GLU 101 CO 0.18 0.16 -0.50 -0.07 -1.00 0.00 0.00 179.01 177.78 2daq h LEU 102 N -0.84 -1.77 -0.40 1.33 4.07 0.87 0.26 115.31 118.84 2daq h LEU 102 Ca -0.03 0.28 -0.04 0.00 0.08 0.00 0.00 57.88 58.18 2daq h LEU 102 Cb 0.52 0.80 -0.02 0.00 1.08 0.00 0.00 40.66 43.04 2daq h LEU 102 CO 0.04 -0.31 0.09 0.07 -1.08 0.00 0.00 178.44 177.26 2daq h LYS 103 N -0.15 0.64 -3.12 1.13 2.10 -1.63 -3.20 116.57 112.34 2daq h LYS 103 Ca 0.18 -0.16 -0.77 0.00 -2.00 0.00 0.00 60.65 57.91 2daq h LYS 103 Cb 0.53 -0.08 -0.18 0.00 -0.90 0.00 0.00 32.23 31.59 2daq h LYS 103 CO -0.80 0.67 1.80 0.00 -2.00 0.00 0.00 179.45 179.11 2daq n ALA 104 N -2.35 5.67 -3.38 0.07 0.00 0.81 -4.89 120.51 116.43 2daq n ALA 104 Ca -0.00 -4.39 -0.16 0.00 0.00 0.00 0.00 53.44 48.89 2daq n ALA 104 Cb 0.21 -2.76 -0.07 0.00 0.00 0.00 0.00 19.45 16.83 2daq n ALA 104 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2daq s SER 105 N 0.07 -0.46 0.00 0.00 0.15 -0.33 -4.57 113.70 108.56 2daq s SER 105 Ca 0.41 0.41 0.00 0.00 0.70 0.00 0.00 55.95 57.46 2daq s SER 105 Cb 0.11 0.45 0.00 0.00 -1.71 0.00 0.00 66.02 64.87 2daq s SER 105 CO -0.00 -0.57 0.18 0.61 1.20 0.00 0.00 173.24 174.66 2daq n GLY 106 N 0.97 -2.59 3.55 9.45 0.00 -1.26 -4.37 105.19 110.94 2daq n GLY 106 Ca -0.20 0.02 -0.40 0.00 0.00 0.00 0.00 46.02 45.45 2daq n GLY 106 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2daq s PRO 107 N -0.36 2.91 0.04 1.61 0.04 -1.26 -4.96 135.00 133.02 2daq s PRO 107 Ca 0.00 0.15 0.03 0.00 0.04 0.00 0.00 61.00 61.22 2daq s PRO 107 Cb 0.00 -4.32 -0.02 0.00 0.04 0.00 0.00 34.50 30.20 2daq s PRO 107 CO 0.00 -2.45 -0.09 0.45 0.04 0.00 0.00 177.00 174.94 2daq s SER 108 N 5.93 1.07 -0.00 6.66 0.15 -1.26 -5.07 113.70 121.18 2daq s SER 108 Ca 0.51 -0.48 -0.24 0.00 0.70 0.00 0.00 55.95 56.45 2daq s SER 108 Cb -0.10 -0.01 -0.15 0.00 -1.71 0.00 0.00 66.02 64.04 2daq s SER 108 CO 0.17 -0.11 1.09 -1.28 1.20 0.00 0.00 173.24 174.31 2daq h SER 109 N 4.76 -0.42 0.00 5.45 0.87 -1.90 -3.53 113.55 118.78 2daq h SER 109 Ca -0.36 -0.14 0.00 0.00 -1.23 0.00 0.00 61.79 60.06 2daq h SER 109 Cb 1.20 0.11 0.00 0.00 -0.44 0.00 0.00 62.40 63.27 2daq h SER 109 CO 0.42 -0.02 0.00 0.61 -0.53 0.00 0.00 176.83 177.31