#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2daq s SER 2 N 0.00 3.52 0.03 1.61 0.15 -1.26 -5.13 113.70 112.62 2daq s SER 2 Ca 0.00 -0.39 0.04 0.00 0.70 0.00 0.00 55.95 56.30 2daq s SER 2 Cb 0.00 -0.54 -0.02 0.00 -1.71 0.00 0.00 66.02 63.75 2daq s SER 2 CO 0.00 0.31 -0.12 -0.44 1.20 0.00 0.00 173.24 174.18 2daq s SER 3 N -0.90 1.43 0.00 5.45 0.01 -1.26 -5.03 113.70 113.41 2daq s SER 3 Ca 0.12 -0.39 0.00 0.00 1.31 0.00 0.00 55.95 56.98 2daq s SER 3 Cb -0.10 -0.09 0.00 0.00 0.21 0.00 0.00 66.02 66.03 2daq s SER 3 CO 0.01 0.03 0.00 0.61 0.41 0.00 0.00 173.24 174.30 2daq n GLY 4 N 2.09 1.50 3.60 3.44 0.00 -1.26 -5.06 105.19 109.51 2daq n GLY 4 Ca -0.17 -0.63 -0.52 0.00 0.00 0.00 0.00 46.02 44.69 2daq n GLY 4 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2daq n SER 5 N 0.00 1.72 0.06 1.61 2.88 -1.26 -4.85 113.62 113.78 2daq n SER 5 Ca 0.00 1.11 0.00 0.00 -1.33 0.00 0.00 58.87 58.65 2daq n SER 5 Cb 0.00 -1.19 0.00 0.00 -0.75 0.00 0.00 64.21 62.27 2daq n SER 5 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 2daq n SER 6 N 2.78 0.88 0.00 -3.46 7.64 -1.26 -5.11 113.62 115.08 2daq n SER 6 Ca 0.19 0.19 0.00 0.00 1.01 0.00 0.00 58.87 60.26 2daq n SER 6 Cb 0.19 -0.21 0.00 0.00 -1.01 0.00 0.00 64.21 63.17 2daq n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2daq n GLY 7 N 3.17 1.38 3.64 0.23 0.00 -1.26 -5.07 105.19 107.28 2daq n GLY 7 Ca 0.00 -0.17 -0.48 0.00 0.00 0.00 0.00 46.02 45.37 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 2.05 -1.49 1.61 5.02 -1.26 -4.88 118.16 119.21 2daq n LYS 8 Ca 0.00 0.71 -0.37 0.00 -2.02 0.00 0.00 58.31 56.63 2daq n LYS 8 Cb 0.00 -2.72 0.06 0.00 -0.02 0.00 0.00 35.03 32.35 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 7.84 2.83 -4.56 -0.35 4.32 -1.26 -4.99 117.00 120.82 2daq n LEU 9 Ca 0.26 0.73 -0.32 0.00 -0.02 0.00 0.00 56.01 56.65 2daq n LEU 9 Cb 0.31 -1.33 -0.11 0.00 -1.62 0.00 0.00 43.42 40.67 2daq n LEU 9 CO 0.72 -2.28 -0.40 -1.00 -1.22 0.00 0.00 177.39 173.22 2daq s HIS 10 N -1.67 2.84 1.05 -1.77 3.76 -1.26 -5.10 115.29 113.14 2daq s HIS 10 Ca 0.73 -0.06 -0.23 0.00 -0.15 0.00 0.00 55.06 55.35 2daq s HIS 10 Cb -0.39 -1.62 -0.07 0.00 1.11 0.00 0.00 32.58 31.61 2daq s HIS 10 CO 0.50 0.33 -0.85 0.66 -0.85 0.00 0.00 174.74 174.53 2daq n TYR 11 N 1.81 -1.49 -3.86 1.40 4.01 -1.26 -3.50 117.16 114.26 2daq n TYR 11 Ca -0.16 0.42 -0.38 0.00 -0.16 0.00 0.00 57.90 57.61 2daq n TYR 11 Cb 0.53 -1.46 0.03 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 0.52 -0.82 -3.70 -0.72 5.02 0.25 -4.95 118.16 113.76 2daq n LYS 12 Ca -0.01 0.29 -0.17 0.00 -2.02 0.00 0.00 58.31 56.40 2daq n LYS 12 Cb 0.69 -3.43 -0.16 0.00 -0.02 0.00 0.00 35.03 32.11 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 -6.64 0.00 0.11 1.97 0.74 -1.20 -4.95 119.66 109.70 2daq s GLN 13 Ca 0.48 0.42 -0.30 0.00 0.05 0.00 0.00 55.36 56.00 2daq s GLN 13 Cb -0.21 -0.32 -0.06 0.00 1.10 0.00 0.00 33.01 33.51 2daq s GLN 13 CO 0.91 -0.27 1.16 0.42 -0.55 0.00 0.00 175.29 176.97 2daq s ILE 14 N 1.86 3.94 0.27 -2.34 -1.09 -1.26 -0.44 121.20 122.14 2daq s ILE 14 Ca -0.01 1.51 -0.10 0.00 -2.23 0.00 0.00 60.65 59.83 2daq s ILE 14 Cb -0.12 -3.96 -0.00 0.00 -1.58 0.00 0.00 42.46 36.79 2daq s ILE 14 CO -0.05 0.18 0.45 0.68 -1.23 0.00 0.00 174.94 174.98 2daq s VAL 15 N 0.49 0.00 -0.25 2.92 -7.23 0.28 -2.78 120.40 113.82 2daq s VAL 15 Ca 0.55 -1.49 -0.10 0.00 -1.81 0.00 0.00 61.98 59.13 2daq s VAL 15 Cb -0.30 -2.35 -0.05 0.00 0.56 0.00 0.00 36.38 34.25 2daq s VAL 15 CO 0.32 0.00 0.14 0.26 -0.31 0.00 0.00 175.10 175.51 2daq s TRP 16 N -3.77 3.24 0.03 2.82 0.52 0.17 -0.35 118.94 121.60 2daq s TRP 16 Ca 0.26 0.06 -0.21 0.00 0.02 0.00 0.00 56.10 56.22 2daq s TRP 16 Cb 0.00 -2.28 -0.06 0.00 -1.15 0.00 0.00 33.47 29.98 2daq s TRP 16 CO 0.12 -0.07 0.63 0.54 0.02 0.00 0.00 176.95 178.19 2daq s VAL 17 N 1.30 4.80 -0.24 4.03 0.11 0.50 -2.14 120.40 128.76 2daq s VAL 17 Ca 0.07 1.35 -0.13 0.00 -2.93 0.00 0.00 61.98 60.33 2daq s VAL 17 Cb -0.14 -3.97 -0.04 0.00 -1.53 0.00 0.00 36.38 30.69 2daq s VAL 17 CO 0.06 0.44 0.28 -0.75 -3.33 0.00 0.00 175.10 171.81 2daq s LYS 18 N -0.43 4.06 0.00 1.54 2.47 -1.26 -1.53 119.74 124.59 2daq s LYS 18 Ca 0.32 -0.07 0.00 0.00 -1.56 0.00 0.00 55.97 54.66 2daq s LYS 18 Cb -0.19 -3.59 0.00 0.00 -1.46 0.00 0.00 37.83 32.59 2daq s LYS 18 CO 0.19 -0.09 0.00 1.28 0.16 0.00 0.00 175.35 176.89 2daq n LEU 19 N 4.73 0.03 0.00 5.43 4.77 -1.26 -5.02 117.00 125.68 2daq n LEU 19 Ca -0.11 0.09 0.00 0.00 -0.03 0.00 0.00 56.01 55.96 2daq n LEU 19 Cb 0.51 -0.47 0.00 0.00 -2.33 0.00 0.00 43.42 41.13 2daq n LEU 19 CO 0.37 -0.47 0.00 0.61 -1.33 0.00 0.00 177.39 176.56 2daq n GLY 20 N 1.64 -2.10 0.74 -0.72 0.00 -1.26 -5.13 105.19 98.36 2daq n GLY 20 Ca 0.00 0.64 -0.07 0.00 0.00 0.00 0.00 46.02 46.60 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 -1.25 -2.16 -2.79 1.61 4.13 -1.26 -4.83 115.26 108.70 2daq n ASN 21 Ca 0.00 -0.32 -0.30 0.00 1.68 0.00 0.00 54.58 55.64 2daq n ASN 21 Cb 0.00 -0.23 -0.05 0.00 -1.54 0.00 0.00 39.78 37.96 2daq n ASN 21 CO 0.00 0.00 0.00 -1.22 0.28 0.00 0.00 177.26 176.32 2daq n TYR 22 N -3.48 1.81 -0.11 3.10 4.02 -1.26 -4.26 117.16 116.98 2daq n TYR 22 Ca 0.03 -2.22 -0.23 0.00 -0.01 0.00 0.00 57.90 55.47 2daq n TYR 22 Cb 0.14 -1.58 -0.08 0.00 -0.02 0.00 0.00 39.34 37.80 2daq n TYR 22 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 176.86 176.39 2daq n ARG 23 N 1.37 0.45 -1.51 -0.72 5.12 -1.26 -5.12 116.66 114.99 2daq n ARG 23 Ca 0.54 0.20 0.00 0.00 -1.93 0.00 0.00 57.85 56.65 2daq n ARG 23 Cb 0.47 -1.25 0.00 0.00 -1.16 0.00 0.00 32.46 30.53 2daq n ARG 23 CO 0.00 0.00 0.00 0.91 -1.93 0.00 0.00 177.63 176.61 2daq n TRP 24 N -3.95 -4.00 -4.40 -1.55 7.02 -1.26 -5.01 117.44 104.29 2daq n TRP 24 Ca -0.42 2.10 -0.21 0.00 -1.02 0.00 0.00 57.50 57.95 2daq n TRP 24 Cb 0.79 -3.31 -0.16 0.00 -2.42 0.00 0.00 31.31 26.22 2daq n TRP 24 CO 0.00 0.00 0.00 -0.46 -2.02 0.00 0.00 177.69 175.21 2daq s TRP 25 N -2.36 1.04 0.46 -5.99 -0.11 -0.58 -5.00 118.94 106.39 2daq s TRP 25 Ca 0.00 -0.30 -0.21 0.00 1.22 0.00 0.00 56.10 56.81 2daq s TRP 25 Cb 0.00 -0.77 -0.09 0.00 -1.50 0.00 0.00 33.47 31.12 2daq s TRP 25 CO 0.00 -0.15 1.04 -1.25 -4.62 0.00 0.00 176.95 171.97 2daq s PRO 26 N 0.41 3.92 0.10 5.86 0.04 -1.26 0.19 135.00 144.25 2daq s PRO 26 Ca -0.07 1.42 -0.25 0.00 0.04 0.00 0.00 61.00 62.13 2daq s PRO 26 Cb -0.11 -2.24 0.08 0.00 0.04 0.00 0.00 34.50 32.27 2daq s PRO 26 CO 0.01 -0.34 0.77 0.00 0.04 0.00 0.00 177.00 177.48 2daq s ALA 27 N -1.87 -1.67 -0.08 8.56 0.00 0.53 -3.23 121.76 124.01 2daq s ALA 27 Ca 0.64 0.60 0.02 0.00 0.00 0.00 0.00 51.96 53.22 2daq s ALA 27 Cb -0.18 0.66 0.02 0.00 0.00 0.00 0.00 23.12 23.61 2daq s ALA 27 CO 0.23 -0.79 -0.11 -2.00 0.00 0.00 0.00 175.76 173.09 2daq s GLU 28 N -3.45 1.66 0.27 0.00 2.12 -1.10 0.98 118.70 119.18 2daq s GLU 28 Ca 0.05 -0.37 -0.30 0.00 0.36 0.00 0.00 54.97 54.70 2daq s GLU 28 Cb -0.01 -1.46 -0.12 0.00 0.26 0.00 0.00 34.13 32.79 2daq s GLU 28 CO -0.08 -0.06 1.52 -0.89 -0.54 0.00 0.00 175.26 175.22 2daq n ILE 29 N 4.12 1.01 -4.55 -3.70 5.41 0.42 -2.28 119.36 119.79 2daq n ILE 29 Ca -0.20 -0.25 -0.25 0.00 1.00 0.00 0.00 62.75 63.04 2daq n ILE 29 Cb 0.51 -1.77 -0.11 0.00 -0.71 0.00 0.00 39.64 37.56 2daq n ILE 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2daq s ASN 31 N -3.61 6.09 0.49 0.00 0.01 -1.26 -4.03 114.94 112.63 2daq s ASN 31 Ca 0.35 0.35 0.28 0.00 -0.71 0.00 0.00 52.86 53.13 2daq s ASN 31 Cb 0.09 -1.78 0.87 0.00 0.41 0.00 0.00 41.25 40.84 2daq s ASN 31 CO 0.17 -0.46 1.80 1.55 -1.51 0.00 0.00 177.10 178.65 2daq h PRO 32 N 0.62 0.00 0.00 -0.60 0.13 -1.92 -2.75 132.00 127.48 2daq h PRO 32 Ca -0.48 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.57 2daq h PRO 32 Cb 1.23 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.35 2daq h PRO 32 CO 0.59 0.00 -0.51 0.00 -0.23 0.00 0.00 178.00 177.85 2daq h ARG 33 N 0.00 0.00 0.02 0.86 2.47 -1.99 -3.37 114.38 112.38 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 0.74 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.06 2daq h ARG 33 CO 0.00 0.33 -0.01 0.77 0.56 0.00 0.00 179.97 181.62 2daq h SER 34 N 0.00 -0.02 -2.79 7.04 0.02 -1.90 -3.47 113.55 112.43 2daq h SER 34 Ca -0.02 0.00 -0.55 0.00 -0.84 0.00 0.00 61.79 60.38 2daq h SER 34 Cb 1.29 0.01 0.22 0.00 0.14 0.00 0.00 62.40 64.05 2daq h SER 34 CO 0.04 0.25 -1.03 1.33 -1.14 0.00 0.00 176.83 176.29 2daq n VAL 35 N -3.56 0.34 -1.99 2.27 0.24 -1.06 -4.92 118.33 109.65 2daq n VAL 35 Ca -0.00 -0.36 -0.32 0.00 -2.04 0.00 0.00 64.34 61.62 2daq n VAL 35 Cb 0.01 -0.39 0.01 0.00 -1.47 0.00 0.00 33.84 32.01 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 -2.72 3.31 0.30 7.34 0.04 -1.26 -4.82 135.00 137.20 2daq s PRO 36 Ca 0.53 1.13 0.06 0.00 0.04 0.00 0.00 61.00 62.76 2daq s PRO 36 Cb -0.25 -2.04 0.78 0.00 0.04 0.00 0.00 34.50 33.04 2daq s PRO 36 CO 0.71 -0.81 1.74 -0.07 0.04 0.00 0.00 177.00 178.61 2daq h LEU 37 N 0.26 0.61 -0.96 -3.56 -0.00 -1.91 0.39 115.31 110.14 2daq h LEU 37 Ca -0.46 0.13 0.31 0.00 -0.00 0.00 0.00 57.88 57.85 2daq h LEU 37 Cb 1.21 0.04 -0.16 0.00 -0.00 0.00 0.00 40.66 41.75 2daq h LEU 37 CO 0.58 0.13 0.36 -1.13 -0.00 0.00 0.00 178.44 178.38 2daq h ASN 38 N 0.59 0.13 0.05 -0.43 -1.24 -2.00 0.76 115.58 113.43 2daq h ASN 38 Ca 0.59 0.23 -0.00 0.00 0.71 0.00 0.00 56.30 57.83 2daq h ASN 38 Cb 1.06 0.27 0.00 0.00 0.73 0.00 0.00 38.32 40.39 2daq h ASN 38 CO -0.46 -0.25 -0.02 0.40 -1.29 0.00 0.00 177.43 175.81 2daq h ILE 39 N 0.16 1.22 -0.84 2.57 1.08 -0.61 -3.30 117.51 117.78 2daq h ILE 39 Ca 0.68 -1.61 0.21 0.00 -0.39 0.00 0.00 64.86 63.75 2daq h ILE 39 Cb 1.55 2.17 -0.15 0.00 -3.07 0.00 0.00 36.82 37.33 2daq h ILE 39 CO -0.72 0.36 0.04 1.56 -0.69 0.00 0.00 178.15 178.71 2daq h GLN 40 N -0.87 0.09 -1.18 2.37 4.20 0.10 1.19 115.11 121.02 2daq h GLN 40 Ca -0.01 -0.01 0.34 0.00 0.06 0.00 0.00 58.65 59.04 2daq h GLN 40 Cb 0.65 -0.02 -0.05 0.00 0.30 0.00 0.00 27.48 28.36 2daq h GLN 40 CO 0.01 0.06 0.85 0.78 -0.67 0.00 0.00 178.83 179.87 2daq h GLY 41 N 0.10 0.00 -4.68 3.46 0.00 0.29 -3.41 103.07 98.83 2daq h GLY 41 Ca 0.48 0.00 -0.58 0.00 0.00 0.00 0.00 47.33 47.24 2daq h GLY 41 CO -0.74 0.00 0.70 1.04 0.00 0.00 0.00 176.54 177.55 2daq n LEU 42 N -4.17 3.28 -4.85 3.11 4.77 0.41 -4.96 117.00 114.59 2daq n LEU 42 Ca 0.25 1.13 -0.37 0.00 -0.03 0.00 0.00 56.01 56.99 2daq n LEU 42 Cb 1.24 -1.45 -0.06 0.00 -2.33 0.00 0.00 43.42 40.82 2daq n LEU 42 CO 0.40 -0.35 0.04 -0.54 -1.33 0.00 0.00 177.39 175.61 2daq s LYS 43 N -0.06 3.77 0.04 3.23 1.02 -1.26 -5.06 119.74 121.43 2daq s LYS 43 Ca 0.70 0.23 -0.05 0.00 0.02 0.00 0.00 55.97 56.88 2daq s LYS 43 Cb -0.63 -3.17 0.02 0.00 -0.52 0.00 0.00 37.83 33.53 2daq s LYS 43 CO 0.46 0.68 0.22 0.72 -0.92 0.00 0.00 175.35 176.52 2daq n HIS 44 N 1.64 -0.79 -2.52 3.18 8.25 -1.26 -5.04 115.22 118.67 2daq n HIS 44 Ca -0.14 -0.29 -0.23 0.00 -0.26 0.00 0.00 57.72 56.80 2daq n HIS 44 Cb 0.53 0.14 0.07 0.00 1.12 0.00 0.00 29.99 31.85 2daq n HIS 44 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 2daq s ASP 45 N -1.53 4.80 0.04 0.41 1.01 -1.26 -5.03 116.67 115.10 2daq s ASP 45 Ca 0.05 -0.05 -0.27 0.00 0.71 0.00 0.00 52.55 52.99 2daq s ASP 45 Cb -0.01 -0.58 -0.15 0.00 1.01 0.00 0.00 42.92 43.19 2daq s ASP 45 CO 0.01 -1.53 1.31 0.25 0.21 0.00 0.00 175.17 175.43 2daq h LEU 46 N -0.31 -0.82 0.00 1.23 6.46 -2.03 -3.31 115.31 116.53 2daq h LEU 46 Ca -0.40 0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.38 2daq h LEU 46 Cb 1.29 0.21 0.00 0.00 -0.73 0.00 0.00 40.66 41.43 2daq h LEU 46 CO 0.49 -0.55 0.00 0.61 -0.62 0.00 0.00 178.44 178.37 2daq n GLY 47 N -1.21 -3.07 3.59 3.75 0.00 -1.26 -4.38 105.19 102.61 2daq n GLY 47 Ca -0.12 0.61 -0.64 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.09 0.82 -4.59 1.61 9.92 -1.25 -4.75 116.55 116.22 2daq n ASP 48 Ca 0.00 1.15 -0.25 0.00 -0.53 0.00 0.00 54.79 55.17 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 2.03 2.49 0.07 1.24 -0.12 -1.11 -4.70 117.98 117.88 2daq s PHE 49 Ca 0.98 -0.40 -0.30 0.00 -0.05 0.00 0.00 56.93 57.16 2daq s PHE 49 Cb -1.40 -1.34 -0.06 0.00 -0.63 0.00 0.00 43.02 39.60 2daq s PHE 49 CO 0.73 0.56 1.16 -1.25 -0.05 0.00 0.00 175.22 176.37 2daq s PRO 50 N -3.65 4.46 0.09 1.99 0.04 -1.26 -3.09 135.00 133.57 2daq s PRO 50 Ca 0.33 1.73 0.04 0.00 0.04 0.00 0.00 61.00 63.14 2daq s PRO 50 Cb -0.01 -3.35 -0.03 0.00 0.04 0.00 0.00 34.50 31.14 2daq s PRO 50 CO 0.18 -0.20 -0.12 0.14 0.04 0.00 0.00 177.00 177.04 2daq s VAL 51 N 0.92 1.02 -0.20 -0.36 -7.23 -0.77 0.04 120.40 113.83 2daq s VAL 51 Ca 0.57 -1.46 -0.04 0.00 -1.81 0.00 0.00 61.98 59.23 2daq s VAL 51 Cb -0.28 -1.19 -0.02 0.00 0.56 0.00 0.00 36.38 35.44 2daq s VAL 51 CO 0.30 -0.39 -0.02 0.12 -0.31 0.00 0.00 175.10 174.80 2daq s PHE 52 N -1.83 3.00 -0.26 2.82 5.36 -0.97 -2.16 117.98 123.95 2daq s PHE 52 Ca 0.01 -0.61 -0.22 0.00 -0.96 0.00 0.00 56.93 55.15 2daq s PHE 52 Cb -0.07 -2.07 -0.01 0.00 -0.34 0.00 0.00 43.02 40.53 2daq s PHE 52 CO 0.01 -0.33 0.73 -0.06 -1.46 0.00 0.00 175.22 174.11 2daq s PHE 53 N 1.10 3.28 1.04 10.12 0.40 -0.07 -2.72 117.98 131.13 2daq s PHE 53 Ca 0.02 0.93 -0.12 0.00 -0.60 0.00 0.00 56.93 57.16 2daq s PHE 53 Cb -0.14 -2.99 0.21 0.00 0.51 0.00 0.00 43.02 40.61 2daq s PHE 53 CO 0.01 -0.40 1.07 -0.06 0.70 0.00 0.00 175.22 176.54 2daq s PHE 54 N 2.71 1.89 0.00 0.36 0.08 -1.20 0.68 117.98 122.49 2daq s PHE 54 Ca 0.30 1.09 0.00 0.00 0.12 0.00 0.00 56.93 58.45 2daq s PHE 54 Cb -0.15 -3.20 0.00 0.00 -0.57 0.00 0.00 43.02 39.09 2daq s PHE 54 CO 0.09 -3.14 0.00 0.41 -0.10 0.00 0.00 175.22 172.48 2daq n GLY 55 N -0.50 0.99 0.09 4.36 0.00 -1.26 -3.89 105.19 104.97 2daq n GLY 55 Ca 0.05 -0.02 -0.16 0.00 0.00 0.00 0.00 46.02 45.89 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 0.18 -2.98 1.61 0.87 -1.90 -3.47 113.55 107.87 2daq h SER 56 Ca 0.00 -0.98 0.00 0.00 -1.23 0.00 0.00 61.79 59.58 2daq h SER 56 Cb 0.00 -0.06 0.00 0.00 -0.44 0.00 0.00 62.40 61.90 2daq h SER 56 CO 0.00 1.15 0.00 1.41 -0.53 0.00 0.00 176.83 178.86 2daq n HIS 57 N -4.42 0.00 -3.95 2.24 -0.00 0.21 -5.08 115.22 104.23 2daq n HIS 57 Ca -0.11 0.00 -0.13 0.00 -0.00 0.00 0.00 57.72 57.48 2daq n HIS 57 Cb 0.61 -2.00 -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 -2.51 0.16 0.13 0.41 1.01 -1.14 -4.93 116.67 109.80 2daq s ASP 58 Ca 0.00 -0.03 -0.04 0.00 0.71 0.00 0.00 52.55 53.19 2daq s ASP 58 Cb 0.00 -0.02 -0.05 0.00 1.01 0.00 0.00 42.92 43.86 2daq s ASP 58 CO 0.00 0.01 0.34 -0.31 0.21 0.00 0.00 175.17 175.43 2daq s TYR 59 N -0.05 3.48 0.10 4.23 2.02 -1.26 -0.89 117.35 124.98 2daq s TYR 59 Ca 0.00 0.50 -0.22 0.00 -0.37 0.00 0.00 57.07 56.98 2daq s TYR 59 Cb -0.01 -1.96 0.06 0.00 -0.40 0.00 0.00 41.96 39.65 2daq s TYR 59 CO -0.00 0.46 0.54 0.71 -1.57 0.00 0.00 175.55 175.69 2daq s TYR 60 N -1.63 -0.45 -0.63 2.71 2.02 -0.92 -4.98 117.35 113.48 2daq s TYR 60 Ca 0.40 0.35 -0.12 0.00 -0.37 0.00 0.00 57.07 57.32 2daq s TYR 60 Cb -0.12 0.42 0.16 0.00 -0.40 0.00 0.00 41.96 42.02 2daq s TYR 60 CO 0.25 -0.74 0.54 -1.58 -1.57 0.00 0.00 175.55 172.45 2daq s TRP 61 N -3.17 3.48 -0.10 2.71 0.52 -1.26 -1.85 118.94 119.27 2daq s TRP 61 Ca -0.01 -1.84 -0.02 0.00 0.02 0.00 0.00 56.10 54.24 2daq s TRP 61 Cb -0.00 -3.66 -0.03 0.00 -1.15 0.00 0.00 33.47 28.63 2daq s TRP 61 CO -0.08 -0.98 -0.02 0.14 0.02 0.00 0.00 176.95 176.03 2daq s VAL 62 N 0.87 4.11 0.94 4.03 -7.23 -1.18 -4.87 120.40 117.07 2daq s VAL 62 Ca 0.10 -0.31 -0.14 0.00 -1.81 0.00 0.00 61.98 59.82 2daq s VAL 62 Cb -0.21 -2.74 0.22 0.00 0.56 0.00 0.00 36.38 34.20 2daq s VAL 62 CO -0.03 0.57 0.49 0.00 -0.31 0.00 0.00 175.10 175.82 2daq n HIS 63 N 2.58 -2.74 -4.20 2.82 1.44 -1.26 -2.76 115.22 111.10 2daq n HIS 63 Ca -0.18 -0.32 -0.29 0.00 -2.01 0.00 0.00 57.72 54.92 2daq n HIS 63 Cb 0.53 -0.99 -0.09 0.00 0.12 0.00 0.00 29.99 29.56 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 -3.77 2.28 0.00 -1.40 -2.07 -1.26 -4.54 119.66 108.90 2daq s GLN 64 Ca 0.38 -1.02 0.00 0.00 -1.82 0.00 0.00 55.36 52.89 2daq s GLN 64 Cb -0.07 -2.36 0.00 0.00 -1.09 0.00 0.00 33.01 29.49 2daq s GLN 64 CO 0.32 0.50 0.00 0.41 -1.32 0.00 0.00 175.29 175.19 2daq n GLY 65 N 0.41 2.07 0.16 2.60 0.00 -1.26 -4.87 105.19 104.31 2daq n GLY 65 Ca -0.12 0.00 0.12 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 -1.74 0.46 -3.92 1.61 5.12 -1.26 -4.90 116.66 112.03 2daq n ARG 66 Ca 0.00 -0.32 -0.31 0.00 -1.93 0.00 0.00 57.85 55.29 2daq n ARG 66 Cb 0.00 -1.49 -0.04 0.00 -1.16 0.00 0.00 32.46 29.77 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 -2.77 5.39 0.07 1.55 -7.23 -1.26 -4.18 120.40 111.97 2daq s VAL 67 Ca 0.15 -0.40 0.07 0.00 -1.81 0.00 0.00 61.98 59.99 2daq s VAL 67 Cb 0.18 -3.63 -0.04 0.00 0.56 0.00 0.00 36.38 33.45 2daq s VAL 67 CO 0.67 0.13 -0.15 -0.36 -0.31 0.00 0.00 175.10 175.08 2daq s PHE 68 N -1.52 2.63 -0.05 2.82 0.40 -0.91 -4.87 117.98 116.49 2daq s PHE 68 Ca 0.35 -0.21 -0.30 0.00 -0.60 0.00 0.00 56.93 56.17 2daq s PHE 68 Cb -0.13 -1.45 -0.04 0.00 0.51 0.00 0.00 43.02 41.92 2daq s PHE 68 CO 0.28 0.34 1.22 -1.25 0.70 0.00 0.00 175.22 176.51 2daq s PRO 69 N -1.78 4.35 -0.15 0.24 0.04 -1.26 0.43 135.00 136.87 2daq s PRO 69 Ca 0.17 1.70 -0.23 0.00 0.04 0.00 0.00 61.00 62.69 2daq s PRO 69 Cb -0.11 -3.55 -0.03 0.00 0.04 0.00 0.00 34.50 30.85 2daq s PRO 69 CO 0.09 -0.46 0.69 -0.47 0.04 0.00 0.00 177.00 176.89 2daq s TYR 70 N 2.20 3.45 0.64 0.56 6.14 -1.12 -4.87 117.35 124.36 2daq s TYR 70 Ca 0.57 1.10 0.04 0.00 0.64 0.00 0.00 57.07 59.42 2daq s TYR 70 Cb -0.25 -2.84 0.10 0.00 0.42 0.00 0.00 41.96 39.39 2daq s TYR 70 CO 0.23 -0.09 0.89 0.14 0.64 0.00 0.00 175.55 177.35 2daq s VAL 71 N 1.57 2.21 -0.02 3.14 -7.23 -1.26 -4.92 120.40 113.89 2daq s VAL 71 Ca 0.34 -0.77 0.08 0.00 -1.81 0.00 0.00 61.98 59.81 2daq s VAL 71 Cb -0.17 -2.44 -0.02 0.00 0.56 0.00 0.00 36.38 34.32 2daq s VAL 71 CO 0.13 0.00 -0.25 -0.70 -0.31 0.00 0.00 175.10 173.97 2daq s GLU 72 N -4.90 2.03 0.00 4.82 -6.30 -1.26 -4.90 118.70 108.19 2daq s GLU 72 Ca 0.64 -0.92 0.00 0.00 -2.50 0.00 0.00 54.97 52.19 2daq s GLU 72 Cb -0.06 -1.98 0.00 0.00 0.00 0.00 0.00 34.13 32.09 2daq s GLU 72 CO 0.41 0.54 0.00 0.41 0.02 0.00 0.00 175.26 176.65 2daq n GLY 73 N 2.42 0.00 3.03 -1.50 0.00 -1.26 -4.99 105.19 102.89 2daq n GLY 73 Ca -0.16 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.95 -0.64 0.00 1.61 2.15 -1.26 -5.01 116.67 112.57 2daq s ASP 74 Ca 0.00 -0.13 0.00 0.00 0.43 0.00 0.00 52.55 52.85 2daq s ASP 74 Cb 0.00 1.58 0.00 0.00 -0.30 0.00 0.00 42.92 44.20 2daq s ASP 74 CO 0.00 -0.32 0.00 0.29 -0.17 0.00 0.00 175.17 174.97 2daq n LYS 75 N 5.35 0.00 -3.84 4.34 5.02 -1.26 -4.52 118.16 123.24 2daq n LYS 75 Ca 0.03 0.00 -0.12 0.00 -2.02 0.00 0.00 58.31 56.20 2daq n LYS 75 Cb 0.52 0.00 -0.11 0.00 -0.02 0.00 0.00 35.03 35.41 2daq n LYS 75 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 2daq s SER 76 N -1.81 -0.07 0.42 4.39 0.01 -1.26 -5.03 113.70 110.34 2daq s SER 76 Ca 0.00 0.07 0.13 0.00 1.31 0.00 0.00 55.95 57.46 2daq s SER 76 Cb 0.00 0.27 0.90 0.00 0.21 0.00 0.00 66.02 67.40 2daq s SER 76 CO 0.00 -0.20 1.95 2.19 0.41 0.00 0.00 173.24 177.60 2daq h PHE 77 N 5.17 0.09 0.00 2.43 -0.00 -2.00 -3.37 116.94 119.25 2daq h PHE 77 Ca -0.28 -0.01 -0.17 0.00 -0.00 0.00 0.00 57.97 57.52 2daq h PHE 77 Cb 1.20 -0.02 -0.13 0.00 -0.00 0.00 0.00 35.95 36.99 2daq h PHE 77 CO 0.49 0.26 -0.21 0.00 -0.00 0.00 0.00 178.31 178.85 2daq n ALA 78 N -2.50 -2.03 0.00 12.09 0.00 -1.26 -5.02 120.51 121.79 2daq n ALA 78 Ca -0.02 -0.94 0.00 0.00 0.00 0.00 0.00 53.44 52.49 2daq n ALA 78 Cb 0.26 -2.13 0.00 0.00 0.00 0.00 0.00 19.45 17.58 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 0.68 0.00 0.00 0.00 1.02 -1.26 -4.50 120.64 116.59 2daq n GLU 79 Ca 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 2daq n GLU 79 Cb 0.71 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.13 2daq n GLU 79 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2daq n GLY 80 N 0.00 3.32 3.44 0.62 0.00 -1.26 -4.84 105.19 106.47 2daq n GLY 80 Ca 0.00 -0.80 -0.11 0.00 0.00 0.00 0.00 46.02 45.11 2daq n GLY 80 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2daq s GLN 81 N -3.81 1.17 -0.18 1.61 0.74 -1.26 -5.17 119.66 112.76 2daq s GLN 81 Ca 0.00 -0.42 -0.13 0.00 0.05 0.00 0.00 55.36 54.86 2daq s GLN 81 Cb 0.00 0.54 0.05 0.00 1.10 0.00 0.00 33.01 34.70 2daq s GLN 81 CO 0.00 -0.51 0.45 0.95 -0.55 0.00 0.00 175.29 175.63 2daq s THR 82 N -3.57 -0.01 -0.36 -0.34 -4.23 -1.26 -5.09 115.64 100.78 2daq s THR 82 Ca 0.02 0.04 -0.04 0.00 -1.18 0.00 0.00 61.69 60.53 2daq s THR 82 Cb -0.01 -0.65 0.19 0.00 1.34 0.00 0.00 72.50 73.37 2daq s THR 82 CO -0.12 0.02 0.96 -0.44 -0.54 0.00 0.00 174.62 174.50 2daq s SER 83 N 0.87 -0.64 0.57 3.99 0.01 -1.26 -5.07 113.70 112.17 2daq s SER 83 Ca -0.05 -0.47 0.00 0.00 1.31 0.00 0.00 55.95 56.74 2daq s SER 83 Cb -0.06 0.82 0.00 0.00 0.21 0.00 0.00 66.02 67.00 2daq s SER 83 CO -0.07 -0.05 0.00 -0.38 0.41 0.00 0.00 173.24 173.15 2daq n ILE 84 N 3.49 0.00 0.03 1.44 2.08 -1.26 -3.65 119.36 121.49 2daq n ILE 84 Ca 0.09 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.40 2daq n ILE 84 Cb 0.62 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 39.51 2daq n ILE 84 CO 0.00 0.00 0.00 -3.20 0.56 0.00 0.00 176.55 173.91 2daq n ASN 85 N 6.59 -0.19 -1.22 4.38 5.15 -1.26 -5.16 115.26 123.55 2daq n ASN 85 Ca 0.00 0.12 0.14 0.00 -0.60 0.00 0.00 54.58 54.24 2daq n ASN 85 Cb 0.00 0.29 -0.03 0.00 -0.53 0.00 0.00 39.78 39.51 2daq n ASN 85 CO 0.00 0.00 0.00 1.17 1.40 0.00 0.00 177.26 179.83 2daq n LYS 86 N -2.70 -2.07 -0.09 1.20 3.00 -1.24 -4.06 118.16 112.21 2daq n LYS 86 Ca 0.00 1.36 -0.22 0.00 -0.00 0.00 0.00 58.31 59.45 2daq n LYS 86 Cb 0.00 -2.52 -0.12 0.00 0.00 0.00 0.00 35.03 32.39 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 -3.43 1.59 -0.10 3.15 -1.04 -1.26 -4.19 114.28 109.00 2daq n THR 87 Ca 0.01 -0.45 -0.12 0.00 -2.04 0.00 0.00 64.05 61.45 2daq n THR 87 Cb 0.47 -1.73 -0.07 0.00 -1.82 0.00 0.00 70.33 67.17 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 -0.40 -1.47 -0.82 -1.42 3.57 -1.96 0.29 116.94 114.73 2daq h PHE 88 Ca -0.52 0.07 0.20 0.00 3.53 0.00 0.00 57.97 61.25 2daq h PHE 88 Cb 1.76 0.69 -0.14 0.00 2.79 0.00 0.00 35.95 41.05 2daq h PHE 88 CO 0.03 -0.48 0.10 0.87 -2.23 0.00 0.00 178.31 176.60 2daq h LYS 89 N -0.41 0.14 -0.70 1.11 6.56 -1.79 1.67 116.57 123.15 2daq h LYS 89 Ca 0.09 -0.01 -0.00 0.00 -1.06 0.00 0.00 60.65 59.67 2daq h LYS 89 Cb 0.61 -0.03 -0.03 0.00 -0.57 0.00 0.00 32.23 32.21 2daq h LYS 89 CO -0.55 0.10 0.43 -0.22 -2.06 0.00 0.00 179.45 177.15 2daq h LYS 90 N 0.15 0.94 -0.52 3.15 3.64 -0.99 0.13 116.57 123.07 2daq h LYS 90 Ca 0.48 -0.08 -0.11 0.00 -1.27 0.00 0.00 60.65 59.66 2daq h LYS 90 Cb 0.89 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 32.50 2daq h LYS 90 CO -0.67 0.67 -0.13 0.00 -2.27 0.00 0.00 179.45 177.05 2daq h ALA 91 N 1.22 0.79 0.66 5.00 0.00 0.40 -0.74 119.26 126.59 2daq h ALA 91 Ca 0.25 -0.36 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 2daq h ALA 91 Cb -0.04 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.57 2daq h ALA 91 CO -0.05 0.66 -0.34 -0.07 0.00 0.00 0.00 179.25 179.45 2daq h LEU 92 N 0.87 -0.83 -0.05 0.00 3.38 0.28 0.20 115.31 119.15 2daq h LEU 92 Ca 0.13 0.04 0.04 0.00 0.09 0.00 0.00 57.88 58.18 2daq h LEU 92 Cb 0.69 0.23 -0.05 0.00 0.09 0.00 0.00 40.66 41.61 2daq h LEU 92 CO 0.05 -0.56 -0.25 -0.33 0.09 0.00 0.00 178.44 177.44 2daq h GLU 93 N -0.92 -0.34 -0.17 1.13 5.08 -0.73 -1.47 114.58 117.16 2daq h GLU 93 Ca -0.09 0.02 0.05 0.00 -1.00 0.00 0.00 59.36 58.35 2daq h GLU 93 Cb 0.72 0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.98 2daq h GLU 93 CO 0.13 -0.23 -0.34 0.93 -1.00 0.00 0.00 179.01 178.50 2daq h GLU 94 N -0.35 -0.37 -0.85 2.33 5.08 -1.01 0.16 114.58 119.56 2daq h GLU 94 Ca 0.08 0.03 0.22 0.00 -1.00 0.00 0.00 59.36 58.68 2daq h GLU 94 Cb 0.46 0.08 -0.14 0.00 0.50 0.00 0.00 28.75 29.66 2daq h GLU 94 CO -0.26 -0.25 0.21 0.00 -1.00 0.00 0.00 179.01 177.72 2daq h ALA 95 N 0.43 1.19 0.81 3.43 0.00 -0.13 0.49 119.26 125.47 2daq h ALA 95 Ca 0.10 0.22 -0.04 0.00 0.00 0.00 0.00 54.91 55.19 2daq h ALA 95 Cb 0.56 0.31 0.01 0.00 0.00 0.00 0.00 17.79 18.67 2daq h ALA 95 CO -0.39 -0.44 -0.39 0.00 0.00 0.00 0.00 179.25 178.03 2daq h ALA 96 N 1.75 -1.08 -0.50 0.00 0.00 0.08 -2.37 119.26 117.15 2daq h ALA 96 Ca 0.52 -0.24 0.05 0.00 0.00 0.00 0.00 54.91 55.24 2daq h ALA 96 Cb 1.02 0.42 -0.06 0.00 0.00 0.00 0.00 17.79 19.17 2daq h ALA 96 CO -0.64 -1.06 -0.30 -0.22 0.00 0.00 0.00 179.25 177.03 2daq h LYS 97 N -1.17 -0.01 -0.74 0.00 1.63 0.12 0.22 116.57 116.61 2daq h LYS 97 Ca -0.11 0.00 0.07 0.00 -0.85 0.00 0.00 60.65 59.76 2daq h LYS 97 Cb 0.84 0.00 -0.09 0.00 -0.60 0.00 0.00 32.23 32.38 2daq h LYS 97 CO 0.18 -0.01 -0.45 0.00 -3.45 0.00 0.00 179.45 175.73 2daq h ARG 98 N -0.01 -0.01 -1.18 1.90 2.47 -1.02 1.32 114.38 117.85 2daq h ARG 98 Ca 0.08 0.00 0.36 0.00 -1.26 0.00 0.00 59.98 59.16 2daq h ARG 98 Cb 0.22 0.00 -0.12 0.00 -1.65 0.00 0.00 29.97 28.42 2daq h ARG 98 CO -0.47 -0.01 0.75 0.35 0.56 0.00 0.00 179.97 181.15 2daq h PHE 99 N -0.01 0.61 0.04 3.04 3.04 -0.50 1.60 116.94 124.76 2daq h PHE 99 Ca 0.12 0.02 -0.22 0.00 3.98 0.00 0.00 57.97 61.87 2daq h PHE 99 Cb 0.32 -0.16 -0.01 0.00 2.56 0.00 0.00 35.95 38.65 2daq h PHE 99 CO -1.00 -0.11 -1.02 1.96 -2.02 0.00 0.00 178.31 176.12 2daq h GLN 100 N 0.21 0.16 0.17 1.11 1.08 0.32 -3.17 115.11 115.00 2daq h GLN 100 Ca 0.73 -0.23 -0.01 0.00 -1.45 0.00 0.00 58.65 57.69 2daq h GLN 100 Cb 2.10 0.08 0.00 0.00 -0.05 0.00 0.00 27.48 29.61 2daq h GLN 100 CO -0.40 1.04 -0.08 0.93 -0.95 0.00 0.00 178.83 179.38 2daq h GLU 101 N 0.07 -0.22 -0.69 1.46 5.08 0.81 -0.29 114.58 120.79 2daq h GLU 101 Ca -0.06 0.01 0.07 0.00 -1.00 0.00 0.00 59.36 58.38 2daq h GLU 101 Cb 1.71 0.05 -0.10 0.00 0.50 0.00 0.00 28.75 30.91 2daq h GLU 101 CO 0.15 0.20 -0.55 -0.07 -1.00 0.00 0.00 179.01 177.75 2daq h LEU 102 N -0.87 -1.93 -0.02 1.33 4.07 0.57 0.74 115.31 119.20 2daq h LEU 102 Ca -0.02 0.28 0.01 0.00 0.08 0.00 0.00 57.88 58.22 2daq h LEU 102 Cb 0.52 0.83 -0.01 0.00 1.08 0.00 0.00 40.66 43.08 2daq h LEU 102 CO 0.04 -0.29 -0.03 0.07 -1.08 0.00 0.00 178.44 177.14 2daq h LYS 103 N -0.17 -0.05 -4.45 1.13 2.10 -1.65 -3.22 116.57 110.26 2daq h LYS 103 Ca 0.11 0.00 -0.74 0.00 -2.00 0.00 0.00 60.65 58.02 2daq h LYS 103 Cb 0.47 0.01 -0.18 0.00 -0.90 0.00 0.00 32.23 31.63 2daq h LYS 103 CO -0.74 -0.03 1.46 0.00 -2.00 0.00 0.00 179.45 178.13 2daq n ALA 104 N -2.19 4.20 -3.52 0.07 0.00 0.19 -4.90 120.51 114.35 2daq n ALA 104 Ca -0.06 -4.28 -0.10 0.00 0.00 0.00 0.00 53.44 49.00 2daq n ALA 104 Cb 0.07 -3.01 -0.01 0.00 0.00 0.00 0.00 19.45 16.50 2daq n ALA 104 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 2daq s SER 105 N 2.34 0.15 -0.47 0.00 0.01 -0.82 -4.52 113.70 110.38 2daq s SER 105 Ca 0.42 -1.09 0.06 0.00 1.31 0.00 0.00 55.95 56.65 2daq s SER 105 Cb -0.00 0.75 0.22 0.00 0.21 0.00 0.00 66.02 67.19 2daq s SER 105 CO 0.00 -1.46 0.71 0.61 0.41 0.00 0.00 173.24 173.51 2daq n GLY 106 N -0.50 0.57 0.13 3.44 0.00 -1.26 -5.01 105.19 102.55 2daq n GLY 106 Ca -0.05 -0.22 -0.08 0.00 0.00 0.00 0.00 46.02 45.67 2daq n GLY 106 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2daq h PRO 107 N 4.50 -0.20 0.00 1.61 0.13 -2.00 -3.46 132.00 132.58 2daq h PRO 107 Ca 0.00 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.14 2daq h PRO 107 Cb 1.01 0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.19 2daq h PRO 107 CO 0.26 0.16 -0.01 0.45 -0.23 0.00 0.00 178.00 178.63 2daq n SER 108 N -4.90 -0.03 -4.71 1.44 2.88 -1.26 -5.10 113.62 101.94 2daq n SER 108 Ca -0.06 0.08 -0.35 0.00 -1.33 0.00 0.00 58.87 57.21 2daq n SER 108 Cb 0.22 0.07 0.10 0.00 -0.75 0.00 0.00 64.21 63.85 2daq n SER 108 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 2daq n SER 109 N -2.67 1.61 0.00 -3.46 3.41 -1.26 -5.20 113.62 106.05 2daq n SER 109 Ca 0.00 0.72 0.00 0.00 -0.26 0.00 0.00 58.87 59.33 2daq n SER 109 Cb 0.00 -1.54 0.00 0.00 -0.26 0.00 0.00 64.21 62.42 2daq n SER 109 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49