#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ia0 s GLU 4 N 0.00 0.99 -0.22 1.97 2.02 -1.26 -5.13 118.70 117.07 3ia0 s GLU 4 Ca 0.00 -0.37 -0.06 0.00 0.02 0.00 0.00 54.97 54.56 3ia0 s GLU 4 Cb 0.00 -0.93 -0.02 0.00 0.10 0.00 0.00 34.13 33.28 3ia0 s GLU 4 CO 0.00 0.18 0.02 1.03 0.02 0.00 0.00 175.26 176.51 3ia0 s ARG 5 N -0.03 3.62 -0.03 1.61 0.52 -1.26 -5.09 118.95 118.29 3ia0 s ARG 5 Ca 0.00 -0.51 0.07 0.00 -0.52 0.00 0.00 55.73 54.77 3ia0 s ARG 5 Cb -0.07 -3.16 -0.01 0.00 0.52 0.00 0.00 34.95 32.22 3ia0 s ARG 5 CO 0.00 -0.07 -0.23 0.42 0.02 0.00 0.00 175.30 175.44 3ia0 s ILE 6 N 1.23 1.88 0.00 1.52 -1.09 -1.26 -5.12 121.20 118.36 3ia0 s ILE 6 Ca 0.04 -1.00 -0.19 0.00 -2.23 0.00 0.00 60.65 57.27 3ia0 s ILE 6 Cb -0.15 -1.57 -0.06 0.00 -1.58 0.00 0.00 42.46 39.11 3ia0 s ILE 6 CO 0.02 0.53 0.55 -0.63 -1.23 0.00 0.00 174.94 174.18 3ia0 s ILE 7 N -0.37 4.91 -0.24 2.92 1.01 -1.26 -5.06 121.20 123.10 3ia0 s ILE 7 Ca 0.04 1.15 -0.02 0.00 0.00 0.00 0.00 60.65 61.83 3ia0 s ILE 7 Cb -0.11 -3.88 0.07 0.00 0.01 0.00 0.00 42.46 38.55 3ia0 s ILE 7 CO 0.01 0.46 0.04 -1.10 0.00 0.00 0.00 174.94 174.36 3ia0 s GLN 8 N -0.46 0.83 -0.35 2.79 -0.21 -1.26 -5.08 119.66 115.91 3ia0 s GLN 8 Ca 0.29 -0.74 -0.29 0.00 0.02 0.00 0.00 55.36 54.64 3ia0 s GLN 8 Cb -0.18 -2.14 0.01 0.00 1.00 0.00 0.00 33.01 31.70 3ia0 s GLN 8 CO 0.16 -0.76 1.25 -1.21 -2.12 0.00 0.00 175.29 172.61 3ia0 s GLU 9 N 1.70 3.86 0.10 2.91 2.02 -1.26 -5.01 118.70 123.02 3ia0 s GLU 9 Ca 0.02 1.05 -0.14 0.00 0.02 0.00 0.00 54.97 55.92 3ia0 s GLU 9 Cb -0.17 -3.88 -0.06 0.00 0.10 0.00 0.00 34.13 30.11 3ia0 s GLU 9 CO -0.14 -1.19 0.49 -0.59 0.02 0.00 0.00 175.26 173.85 3ia0 s PHE 10 N 4.41 3.64 0.01 1.61 -0.12 -1.26 -5.09 117.98 121.18 3ia0 s PHE 10 Ca 0.53 0.99 -0.11 0.00 -0.05 0.00 0.00 56.93 58.29 3ia0 s PHE 10 Cb -0.14 -2.31 0.01 0.00 -0.63 0.00 0.00 43.02 39.96 3ia0 s PHE 10 CO 0.25 0.50 0.23 0.14 -0.05 0.00 0.00 175.22 176.29 3ia0 s VAL 11 N -1.35 0.08 0.33 -2.49 -7.23 -1.26 -5.15 120.40 103.32 3ia0 s VAL 11 Ca 0.33 -0.64 -0.29 0.00 -1.81 0.00 0.00 61.98 59.58 3ia0 s VAL 11 Cb -0.15 -0.63 -0.10 0.00 0.56 0.00 0.00 36.38 36.05 3ia0 s VAL 11 CO 0.18 -0.35 1.26 -2.84 -0.31 0.00 0.00 175.10 173.04 3ia0 s PRO 12 N -1.66 4.37 0.83 4.82 0.02 -1.26 -5.04 135.00 137.08 3ia0 s PRO 12 Ca -0.12 2.12 -0.11 0.00 0.02 0.00 0.00 61.00 62.91 3ia0 s PRO 12 Cb -0.05 -3.06 0.12 0.00 0.02 0.00 0.00 34.50 31.53 3ia0 s PRO 12 CO 0.01 -0.14 1.18 0.20 -0.33 0.00 0.00 177.00 177.93 3ia0 s GLY 13 N -0.60 1.68 -0.33 0.52 0.00 -1.26 -4.90 107.32 102.43 3ia0 s GLY 13 Ca 0.49 -0.95 -0.01 0.00 0.00 0.00 0.00 44.72 44.25 3ia0 s GLY 13 CO 0.50 -0.38 0.05 0.54 0.00 0.00 0.00 173.10 173.81 3ia0 s LYS 14 N -5.58 2.23 -0.23 2.90 1.02 -1.25 -2.80 119.74 116.03 3ia0 s LYS 14 Ca 0.66 -1.46 -0.19 0.00 0.02 0.00 0.00 55.97 55.00 3ia0 s LYS 14 Cb -0.08 -3.26 0.06 0.00 -0.52 0.00 0.00 37.83 34.03 3ia0 s LYS 14 CO 0.49 -0.75 0.60 -1.14 -0.92 0.00 0.00 175.35 173.63 3ia0 s GLN 15 N 1.19 0.68 -0.45 1.68 0.74 -0.54 -1.80 119.66 121.15 3ia0 s GLN 15 Ca -0.01 0.89 -0.17 0.00 0.05 0.00 0.00 55.36 56.12 3ia0 s GLN 15 Cb -0.20 0.28 0.04 0.00 1.10 0.00 0.00 33.01 34.23 3ia0 s GLN 15 CO -0.03 -0.10 0.46 0.08 -0.55 0.00 0.00 175.29 175.15 3ia0 s VAL 16 N 0.60 5.09 -0.02 1.34 1.01 0.26 -1.70 120.40 126.99 3ia0 s VAL 16 Ca -0.02 -0.60 -0.09 0.00 0.00 0.00 0.00 61.98 61.27 3ia0 s VAL 16 Cb -0.05 -4.11 -0.30 0.00 0.00 0.00 0.00 36.38 31.92 3ia0 s VAL 16 CO -0.03 -0.55 0.78 0.74 0.00 0.00 0.00 175.10 176.04 3ia0 h THR 17 N 5.76 1.06 -3.08 3.92 2.02 -1.72 -3.26 112.91 117.61 3ia0 h THR 17 Ca -0.27 -2.64 -0.12 0.00 0.77 0.00 0.00 66.41 64.14 3ia0 h THR 17 Cb 1.11 2.80 -0.21 0.00 -1.74 0.00 0.00 68.15 70.11 3ia0 h THR 17 CO 0.85 0.84 -0.31 -1.48 0.37 0.00 0.00 175.52 175.79 3ia0 s LEU 18 N -7.22 0.92 -0.30 2.58 0.05 -1.25 -4.87 118.68 108.60 3ia0 s LEU 18 Ca -0.12 0.11 -0.04 0.00 0.05 0.00 0.00 54.13 54.13 3ia0 s LEU 18 Cb 0.06 1.18 0.10 0.00 -2.05 0.00 0.00 46.19 45.48 3ia0 s LEU 18 CO 0.87 -0.40 0.14 0.00 -0.55 0.00 0.00 176.35 176.40 3ia0 s ALA 19 N -1.16 0.66 -0.05 1.48 0.00 -1.25 -2.22 121.76 119.22 3ia0 s ALA 19 Ca -0.12 -1.16 0.06 0.00 0.00 0.00 0.00 51.96 50.74 3ia0 s ALA 19 Cb -0.05 -1.41 -0.01 0.00 0.00 0.00 0.00 23.12 21.64 3ia0 s ALA 19 CO 0.04 -1.69 -0.25 -1.58 0.00 0.00 0.00 175.76 172.28 3ia0 s HIS 20 N 2.01 2.36 -0.15 0.00 5.04 0.70 -1.34 115.29 123.89 3ia0 s HIS 20 Ca 0.10 -0.64 -0.07 0.00 -1.54 0.00 0.00 55.06 52.91 3ia0 s HIS 20 Cb -0.17 -1.54 -0.04 0.00 0.04 0.00 0.00 32.58 30.87 3ia0 s HIS 20 CO -0.34 -0.17 0.07 -1.17 -2.34 0.00 0.00 174.74 170.80 3ia0 s LEU 21 N -0.26 3.94 -0.35 8.88 1.98 0.15 -0.38 118.68 132.64 3ia0 s LEU 21 Ca -0.00 0.19 0.01 0.00 -2.89 0.00 0.00 54.13 51.44 3ia0 s LEU 21 Cb -0.13 -1.97 0.11 0.00 0.66 0.00 0.00 46.19 44.86 3ia0 s LEU 21 CO 0.02 0.26 0.13 -0.63 -1.89 0.00 0.00 176.35 174.25 3ia0 s ILE 22 N -0.17 1.22 0.19 6.68 1.01 0.84 -0.12 121.20 130.85 3ia0 s ILE 22 Ca 0.08 -1.83 -0.28 0.00 0.00 0.00 0.00 60.65 58.62 3ia0 s ILE 22 Cb -0.12 -1.90 -0.08 0.00 0.01 0.00 0.00 42.46 40.37 3ia0 s ILE 22 CO 0.01 -0.72 0.86 0.00 0.00 0.00 0.00 174.94 175.09 3ia0 s ALA 23 N 1.19 3.39 -0.90 9.38 0.00 -0.92 -1.26 121.76 132.63 3ia0 s ALA 23 Ca 0.12 0.48 -0.03 0.00 0.00 0.00 0.00 51.96 52.53 3ia0 s ALA 23 Cb -0.19 -3.09 -0.04 0.00 0.00 0.00 0.00 23.12 19.80 3ia0 s ALA 23 CO -0.16 0.23 0.81 0.72 0.00 0.00 0.00 175.76 177.35 3ia0 n HIS 24 N 1.68 -2.73 0.10 0.00 8.25 -1.26 -4.23 115.22 117.03 3ia0 n HIS 24 Ca -0.03 1.00 -0.05 0.00 -0.26 0.00 0.00 57.72 58.38 3ia0 n HIS 24 Cb 0.48 -4.12 0.09 0.00 1.12 0.00 0.00 29.99 27.56 3ia0 n HIS 24 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3ia0 h PRO 25 N -0.31 0.13 0.00 -0.41 0.11 -1.81 -3.45 132.00 126.27 3ia0 h PRO 25 Ca -0.31 -0.11 0.00 0.00 0.11 0.00 0.00 66.00 65.69 3ia0 h PRO 25 Cb 1.16 0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3ia0 h PRO 25 CO 0.37 0.77 0.00 0.41 -0.21 0.00 0.00 178.00 179.34 3ia0 n GLY 26 N 0.46 0.67 0.29 -0.55 0.00 -1.26 -4.48 105.19 100.31 3ia0 n GLY 26 Ca -0.02 -1.67 -0.05 0.00 0.00 0.00 0.00 46.02 44.28 3ia0 n GLY 26 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3ia0 h GLU 27 N 0.00 0.81 0.44 1.61 4.81 -1.98 -1.70 114.58 118.57 3ia0 h GLU 27 Ca 0.00 -0.23 -0.02 0.00 -0.13 0.00 0.00 59.36 58.98 3ia0 h GLU 27 Cb 0.00 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.29 3ia0 h GLU 27 CO 0.00 0.83 -0.21 1.49 -0.73 0.00 0.00 179.01 180.39 3ia0 h GLU 28 N 0.76 -0.57 -0.62 1.92 4.81 -2.00 0.15 114.58 119.03 3ia0 h GLU 28 Ca 0.14 0.04 0.03 0.00 -0.13 0.00 0.00 59.36 59.44 3ia0 h GLU 28 Cb 0.48 0.13 -0.04 0.00 0.63 0.00 0.00 28.75 29.95 3ia0 h GLU 28 CO 0.02 -0.32 0.38 1.25 -0.73 0.00 0.00 179.01 179.62 3ia0 h LEU 29 N -0.71 0.62 -0.69 1.64 5.85 -1.78 -1.39 115.31 118.85 3ia0 h LEU 29 Ca -0.06 0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.71 3ia0 h LEU 29 Cb 0.51 -0.13 -0.05 0.00 0.37 0.00 0.00 40.66 41.37 3ia0 h LEU 29 CO 0.10 0.43 0.41 0.00 -0.34 0.00 0.00 178.44 179.04 3ia0 h ALA 30 N 1.27 0.92 -0.15 1.25 0.00 -1.16 0.11 119.26 121.50 3ia0 h ALA 30 Ca 0.25 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 3ia0 h ALA 30 Cb 0.03 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 3ia0 h ALA 30 CO -0.11 0.14 0.07 -0.22 0.00 0.00 0.00 179.25 179.13 3ia0 h LYS 31 N 0.78 0.21 -0.35 0.00 3.64 -0.52 0.26 116.57 120.59 3ia0 h LYS 31 Ca 0.29 -0.03 0.06 0.00 -1.27 0.00 0.00 60.65 59.70 3ia0 h LYS 31 Cb 0.10 -0.04 -0.05 0.00 -0.41 0.00 0.00 32.23 31.83 3ia0 h LYS 31 CO -0.14 0.26 0.01 0.87 -2.27 0.00 0.00 179.45 178.19 3ia0 h LYS 32 N 0.11 0.11 0.00 1.90 1.79 -0.85 -2.71 116.57 116.92 3ia0 h LYS 32 Ca 0.05 -0.01 -0.06 0.00 -2.18 0.00 0.00 60.65 58.46 3ia0 h LYS 32 Cb 0.12 -0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 30.74 3ia0 h LYS 32 CO -0.01 0.07 -0.27 0.82 -1.08 0.00 0.00 179.45 178.99 3ia0 h ILE 33 N 0.12 0.66 -0.81 1.86 2.04 -0.71 -3.47 117.51 117.19 3ia0 h ILE 33 Ca 0.17 -1.21 0.00 0.00 1.00 0.00 0.00 64.86 64.82 3ia0 h ILE 33 Cb 0.23 1.79 0.00 0.00 -0.74 0.00 0.00 36.82 38.10 3ia0 h ILE 33 CO -0.27 0.26 0.00 0.61 0.00 0.00 0.00 178.15 178.75 3ia0 n GLY 34 N 0.13 0.96 3.32 5.37 0.00 0.02 -5.01 105.19 109.98 3ia0 n GLY 34 Ca -0.00 -0.54 -0.17 0.00 0.00 0.00 0.00 46.02 45.31 3ia0 n GLY 34 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3ia0 s VAL 35 N -2.79 1.13 0.66 1.61 -7.23 -0.86 -4.87 120.40 108.05 3ia0 s VAL 35 Ca 0.00 -2.05 -0.17 0.00 -1.81 0.00 0.00 61.98 57.95 3ia0 s VAL 35 Cb 0.00 -2.23 0.00 0.00 0.56 0.00 0.00 36.38 34.71 3ia0 s VAL 35 CO 0.00 -0.43 1.21 -2.84 -0.31 0.00 0.00 175.10 172.73 3ia0 s PRO 36 N -3.82 2.57 0.65 4.82 0.02 -1.26 -4.42 135.00 133.56 3ia0 s PRO 36 Ca 0.26 1.79 -0.09 0.00 0.02 0.00 0.00 61.00 62.98 3ia0 s PRO 36 Cb 0.05 -1.88 0.01 0.00 0.02 0.00 0.00 34.50 32.70 3ia0 s PRO 36 CO 0.07 -1.51 1.00 0.34 -0.33 0.00 0.00 177.00 176.57 3ia0 s ASP 37 N -1.84 5.50 -1.10 2.53 2.15 -1.26 -4.24 116.67 118.42 3ia0 s ASP 37 Ca 0.76 0.91 0.00 0.00 0.43 0.00 0.00 52.55 54.65 3ia0 s ASP 37 Cb -0.30 -1.80 0.00 0.00 -0.30 0.00 0.00 42.92 40.52 3ia0 s ASP 37 CO 0.39 -1.21 0.00 0.00 -0.17 0.00 0.00 175.17 174.18 3ia0 n ALA 38 N -2.80 -0.21 -2.70 3.66 0.00 -1.26 -5.01 120.51 112.19 3ia0 n ALA 38 Ca 0.06 0.15 -0.19 0.00 0.00 0.00 0.00 53.44 53.46 3ia0 n ALA 38 Cb 0.57 -1.34 -0.12 0.00 0.00 0.00 0.00 19.45 18.56 3ia0 n ALA 38 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 3ia0 s VAL 39 N -2.45 1.13 0.92 0.00 -7.23 -1.26 -5.01 120.40 106.49 3ia0 s VAL 39 Ca 0.00 -1.29 -0.12 0.00 -1.81 0.00 0.00 61.98 58.77 3ia0 s VAL 39 Cb 0.00 -1.08 0.14 0.00 0.56 0.00 0.00 36.38 36.00 3ia0 s VAL 39 CO 0.00 -0.20 1.09 0.00 -0.31 0.00 0.00 175.10 175.68 3ia0 s ALA 40 N -1.23 1.44 -0.01 1.32 0.00 0.00 -4.51 121.76 118.77 3ia0 s ALA 40 Ca -0.01 -0.14 -0.01 0.00 0.00 0.00 0.00 51.96 51.80 3ia0 s ALA 40 Cb -0.10 -3.17 0.01 0.00 0.00 0.00 0.00 23.12 19.86 3ia0 s ALA 40 CO 0.02 -2.44 0.03 0.42 0.00 0.00 0.00 175.76 173.79 3ia0 s ILE 41 N -2.95 -0.02 -0.12 0.00 1.01 -0.39 -2.58 121.20 116.15 3ia0 s ILE 41 Ca 0.64 0.07 -0.00 0.00 0.00 0.00 0.00 60.65 61.36 3ia0 s ILE 41 Cb -0.18 -0.06 -0.02 0.00 0.01 0.00 0.00 42.46 42.21 3ia0 s ILE 41 CO 0.57 0.03 -0.11 -0.83 0.00 0.00 0.00 174.94 174.59 3ia0 s GLY 42 N 0.35 1.58 -0.11 6.18 0.00 0.13 -0.11 107.32 115.34 3ia0 s GLY 42 Ca -0.03 -0.89 0.02 0.00 0.00 0.00 0.00 44.72 43.82 3ia0 s GLY 42 CO -0.01 -0.30 -0.16 -0.42 0.00 0.00 0.00 173.10 172.20 3ia0 s ILE 43 N 0.08 1.56 -0.02 0.90 1.01 0.49 -1.97 121.20 123.25 3ia0 s ILE 43 Ca -0.04 -0.69 0.03 0.00 0.00 0.00 0.00 60.65 59.95 3ia0 s ILE 43 Cb -0.14 -1.41 -0.00 0.00 0.01 0.00 0.00 42.46 40.92 3ia0 s ILE 43 CO 0.04 0.45 -0.10 -0.04 0.00 0.00 0.00 174.94 175.30 3ia0 s MET 44 N 0.88 0.93 -0.12 2.79 -1.94 -1.01 -0.22 119.30 120.61 3ia0 s MET 44 Ca -0.09 -0.33 -0.02 0.00 -1.71 0.00 0.00 55.69 53.54 3ia0 s MET 44 Cb -0.15 -0.87 -0.03 0.00 2.01 0.00 0.00 34.83 35.78 3ia0 s MET 44 CO -0.00 0.15 -0.03 0.95 -0.01 0.00 0.00 175.02 176.08 3ia0 s THR 45 N 0.05 4.04 0.03 2.05 -4.23 -0.94 -2.53 115.64 114.10 3ia0 s THR 45 Ca -0.01 -0.33 0.03 0.00 -1.18 0.00 0.00 61.69 60.20 3ia0 s THR 45 Cb -0.07 -2.72 -0.02 0.00 1.34 0.00 0.00 72.50 71.03 3ia0 s THR 45 CO 0.00 0.55 -0.09 -0.76 -0.54 0.00 0.00 174.62 173.78 3ia0 s LEU 46 N -0.28 2.15 -0.04 4.79 1.43 -0.63 -2.11 118.68 123.99 3ia0 s LEU 46 Ca 0.05 -0.38 0.01 0.00 -1.03 0.00 0.00 54.13 52.78 3ia0 s LEU 46 Cb -0.12 -0.33 0.02 0.00 0.03 0.00 0.00 46.19 45.79 3ia0 s LEU 46 CO 0.02 -0.05 -0.05 -0.89 0.23 0.00 0.00 176.35 175.62 3ia0 s THR 47 N -0.83 0.54 1.07 5.49 2.01 -0.69 -4.16 115.64 119.07 3ia0 s THR 47 Ca -0.03 -0.13 -0.16 0.00 0.31 0.00 0.00 61.69 61.68 3ia0 s THR 47 Cb -0.07 -0.56 0.23 0.00 0.01 0.00 0.00 72.50 72.11 3ia0 s THR 47 CO 0.00 0.22 1.17 -2.16 -0.69 0.00 0.00 174.62 173.17 3ia0 s PRO 48 N 0.89 -0.14 0.48 4.92 0.04 -1.12 -1.47 135.00 138.60 3ia0 s PRO 48 Ca -0.12 -0.04 0.14 0.00 0.04 0.00 0.00 61.00 61.02 3ia0 s PRO 48 Cb -0.14 -1.72 1.14 0.00 0.04 0.00 0.00 34.50 33.82 3ia0 s PRO 48 CO 0.00 -3.00 2.11 0.78 0.04 0.00 0.00 177.00 176.94 3ia0 h GLY 49 N -2.07 0.19 2.00 0.56 0.00 -1.77 -1.91 103.07 100.07 3ia0 h GLY 49 Ca -0.47 -0.07 0.00 0.00 0.00 0.00 0.00 47.33 46.79 3ia0 h GLY 49 CO 0.43 0.07 0.00 1.18 0.00 0.00 0.00 176.54 178.21 3ia0 n GLU 50 N -4.51 0.12 0.30 4.80 4.71 -1.22 -2.66 120.64 122.18 3ia0 n GLU 50 Ca -0.00 0.37 0.18 0.00 -0.01 0.00 0.00 57.16 57.69 3ia0 n GLU 50 Cb 0.11 -1.73 0.94 0.00 -1.01 0.00 0.00 31.44 29.75 3ia0 n GLU 50 CO 0.00 0.00 0.00 1.15 0.09 0.00 0.00 177.13 178.37 3ia0 h THR 51 N 0.00 0.27 -0.12 2.62 2.02 -1.68 -2.83 112.91 113.19 3ia0 h THR 51 Ca 0.00 -0.23 -0.01 0.00 0.77 0.00 0.00 66.41 66.94 3ia0 h THR 51 Cb 0.30 1.18 -0.01 0.00 -1.74 0.00 0.00 68.15 67.88 3ia0 h THR 51 CO 0.00 0.04 0.02 0.00 0.37 0.00 0.00 175.52 175.95 3ia0 h ALA 52 N 1.96 1.81 -0.25 6.16 0.00 -1.73 0.63 119.26 127.85 3ia0 h ALA 52 Ca -0.00 -0.06 -0.18 0.00 0.00 0.00 0.00 54.91 54.67 3ia0 h ALA 52 Cb 0.17 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.91 3ia0 h ALA 52 CO 0.00 0.15 -0.57 0.52 0.00 0.00 0.00 179.25 179.36 3ia0 h MET 53 N 0.17 0.82 -0.14 0.00 2.86 -1.76 -0.07 114.93 116.81 3ia0 h MET 53 Ca 0.04 -0.55 -0.02 0.00 -2.06 0.00 0.00 59.70 57.12 3ia0 h MET 53 Cb 0.08 0.08 -0.01 0.00 0.06 0.00 0.00 31.60 31.82 3ia0 h MET 53 CO -0.00 1.18 0.03 0.82 1.06 0.00 0.00 176.91 179.99 3ia0 h ILE 54 N 0.57 1.22 -0.65 -1.22 2.04 -1.52 -2.10 117.51 115.85 3ia0 h ILE 54 Ca -0.00 -0.69 -0.04 0.00 1.00 0.00 0.00 64.86 65.13 3ia0 h ILE 54 Cb 1.18 1.40 -0.03 0.00 -0.74 0.00 0.00 36.82 38.63 3ia0 h ILE 54 CO 0.12 0.20 0.24 0.00 0.00 0.00 0.00 178.15 178.72 3ia0 h ALA 55 N 0.81 1.19 -0.54 1.87 0.00 -0.93 -1.76 119.26 119.90 3ia0 h ALA 55 Ca 0.04 -0.18 0.07 0.00 0.00 0.00 0.00 54.91 54.84 3ia0 h ALA 55 Cb 0.29 -0.26 -0.06 0.00 0.00 0.00 0.00 17.79 17.76 3ia0 h ALA 55 CO 0.00 0.58 0.23 0.78 0.00 0.00 0.00 179.25 180.84 3ia0 h GLY 56 N 1.04 0.75 0.93 0.00 0.00 -0.86 -0.08 103.07 104.84 3ia0 h GLY 56 Ca 0.22 -0.14 -0.01 0.00 0.00 0.00 0.00 47.33 47.40 3ia0 h GLY 56 CO -0.02 0.05 -0.19 -1.80 0.00 0.00 0.00 176.54 174.58 3ia0 h ASP 57 N 0.44 -0.47 -0.04 0.19 3.58 -0.86 -2.47 116.42 116.79 3ia0 h ASP 57 Ca 0.25 0.03 0.04 0.00 0.42 0.00 0.00 57.03 57.77 3ia0 h ASP 57 Cb 0.24 0.14 -0.05 0.00 1.72 0.00 0.00 39.33 41.37 3ia0 h ASP 57 CO -0.23 -0.31 -0.30 -0.07 -2.88 0.00 0.00 179.24 175.46 3ia0 h LEU 58 N -0.49 -0.89 -0.58 2.28 3.38 -0.94 -2.48 115.31 115.60 3ia0 h LEU 58 Ca -0.04 0.12 0.02 0.00 0.09 0.00 0.00 57.88 58.08 3ia0 h LEU 58 Cb 0.40 0.37 -0.03 0.00 0.09 0.00 0.00 40.66 41.48 3ia0 h LEU 58 CO 0.04 -0.35 0.36 0.00 0.09 0.00 0.00 178.44 178.58 3ia0 h ALA 59 N 0.38 0.74 -0.77 1.53 0.00 -1.02 -0.76 119.26 119.36 3ia0 h ALA 59 Ca 0.07 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.01 3ia0 h ALA 59 Cb 0.53 -0.20 -0.05 0.00 0.00 0.00 0.00 17.79 18.07 3ia0 h ALA 59 CO -0.28 0.11 0.51 -0.07 0.00 0.00 0.00 179.25 179.52 3ia0 h LEU 60 N 0.73 0.76 0.00 0.00 3.38 -1.30 -2.17 115.31 116.71 3ia0 h LEU 60 Ca 0.23 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.20 3ia0 h LEU 60 Cb -0.02 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.57 3ia0 h LEU 60 CO -0.08 0.50 -0.26 0.11 0.09 0.00 0.00 178.44 178.80 3ia0 h LYS 61 N 0.87 0.00 0.08 1.13 1.57 -0.85 -3.35 116.57 116.02 3ia0 h LYS 61 Ca 0.32 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.81 3ia0 h LYS 61 Cb 0.17 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.47 3ia0 h LYS 61 CO -0.11 0.00 -1.51 0.00 -0.57 0.00 0.00 179.45 177.26 3ia0 h ALA 62 N 2.38 0.38 -2.99 3.86 0.00 -0.51 -3.49 119.26 118.89 3ia0 h ALA 62 Ca 0.00 -1.16 -0.11 0.00 0.00 0.00 0.00 54.91 53.64 3ia0 h ALA 62 Cb 0.81 0.28 -0.02 0.00 0.00 0.00 0.00 17.79 18.86 3ia0 h ALA 62 CO 0.00 1.25 0.14 0.00 0.00 0.00 0.00 179.25 180.64 3ia0 s ALA 63 N -2.62 -0.24 -1.29 0.00 0.00 -1.14 -4.72 121.76 111.75 3ia0 s ALA 63 Ca -0.07 -1.03 -0.13 0.00 0.00 0.00 0.00 51.96 50.73 3ia0 s ALA 63 Cb 0.07 0.80 0.13 0.00 0.00 0.00 0.00 23.12 24.12 3ia0 s ALA 63 CO 0.84 -0.93 1.76 -3.47 0.00 0.00 0.00 175.76 173.96 3ia0 n ASP 64 N -1.53 4.90 -4.62 0.00 2.03 -1.26 -4.69 116.55 111.39 3ia0 n ASP 64 Ca -0.06 -2.98 -0.28 0.00 0.52 0.00 0.00 54.79 51.99 3ia0 n ASP 64 Cb 0.60 -1.59 -0.11 0.00 -0.72 0.00 0.00 41.12 39.30 3ia0 n ASP 64 CO 0.00 0.00 0.00 0.68 -1.92 0.00 0.00 177.20 175.96 3ia0 s VAL 65 N 2.02 1.92 0.06 5.18 -7.23 -1.26 -4.61 120.40 116.47 3ia0 s VAL 65 Ca 0.45 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.64 3ia0 s VAL 65 Cb 0.05 -2.95 -0.03 0.00 0.56 0.00 0.00 36.38 34.01 3ia0 s VAL 65 CO 0.00 0.00 -0.08 -1.00 -0.31 0.00 0.00 175.10 173.71 3ia0 s HIS 66 N -2.75 0.75 -0.44 2.82 3.76 -0.60 -4.85 115.29 113.97 3ia0 s HIS 66 Ca 0.34 -0.59 -0.27 0.00 -0.15 0.00 0.00 55.06 54.40 3ia0 s HIS 66 Cb 0.10 -0.44 0.02 0.00 1.11 0.00 0.00 32.58 33.37 3ia0 s HIS 66 CO 0.17 -0.09 1.00 0.42 -0.85 0.00 0.00 174.74 175.39 3ia0 s ILE 67 N -1.85 4.42 0.03 0.60 1.01 -1.26 -1.04 121.20 123.10 3ia0 s ILE 67 Ca -0.05 1.04 -0.26 0.00 0.00 0.00 0.00 60.65 61.38 3ia0 s ILE 67 Cb -0.07 -4.46 -0.17 0.00 0.01 0.00 0.00 42.46 37.77 3ia0 s ILE 67 CO -0.01 -0.81 1.40 1.23 0.00 0.00 0.00 174.94 176.76 3ia0 h GLY 68 N 10.64 -0.37 -3.12 6.18 0.00 0.01 -3.47 103.07 112.93 3ia0 h GLY 68 Ca -0.23 0.14 0.03 0.00 0.00 0.00 0.00 47.33 47.26 3ia0 h GLY 68 CO 1.05 -0.14 0.31 -0.11 0.00 0.00 0.00 176.54 177.65 3ia0 s PHE 69 N -5.14 -0.47 -0.08 5.60 -0.71 -1.03 -4.95 117.98 111.20 3ia0 s PHE 69 Ca -0.15 0.28 -0.00 0.00 -1.04 0.00 0.00 56.93 56.02 3ia0 s PHE 69 Cb 0.03 0.55 0.02 0.00 -1.21 0.00 0.00 43.02 42.42 3ia0 s PHE 69 CO 0.60 -0.74 -0.04 -1.17 -1.34 0.00 0.00 175.22 172.52 3ia0 s LEU 70 N -2.66 1.01 -0.41 -1.99 0.20 -1.26 -1.19 118.68 112.37 3ia0 s LEU 70 Ca 0.02 -0.18 0.02 0.00 0.69 0.00 0.00 54.13 54.68 3ia0 s LEU 70 Cb -0.01 -0.60 0.11 0.00 -0.43 0.00 0.00 46.19 45.26 3ia0 s LEU 70 CO -0.11 -0.13 0.16 -0.62 -0.29 0.00 0.00 176.35 175.36 3ia0 s ASP 71 N 1.58 4.82 0.00 3.68 3.68 0.58 -4.95 116.67 126.06 3ia0 s ASP 71 Ca 0.00 -2.36 0.21 0.00 2.13 0.00 0.00 52.55 52.53 3ia0 s ASP 71 Cb -0.13 -1.69 1.22 0.00 -1.45 0.00 0.00 42.92 40.87 3ia0 s ASP 71 CO -0.05 -0.38 1.67 -2.11 0.13 0.00 0.00 175.17 174.43 3ia0 n ARG 72 N 4.03 0.79 -0.09 4.34 1.85 -1.26 -0.46 116.66 125.87 3ia0 n ARG 72 Ca 0.03 0.00 -0.10 0.00 -1.00 0.00 0.00 57.85 56.78 3ia0 n ARG 72 Cb 0.40 -1.40 -0.03 0.00 -1.05 0.00 0.00 32.46 30.37 3ia0 n ARG 72 CO 0.00 0.00 0.00 1.19 -0.01 0.00 0.00 177.63 178.81 3ia0 n PHE 73 N -0.90 0.24 0.17 2.89 3.01 -1.26 -3.38 117.46 118.21 3ia0 n PHE 73 Ca 0.15 0.10 0.04 0.00 1.01 0.00 0.00 57.45 58.76 3ia0 n PHE 73 Cb 0.07 -0.61 0.19 0.00 -0.01 0.00 0.00 39.48 39.12 3ia0 n PHE 73 CO 0.00 0.00 0.00 0.66 1.01 0.00 0.00 176.76 178.43 3ia0 h SER 74 N -1.00 0.00 0.00 4.37 4.64 -1.87 -3.40 113.55 116.30 3ia0 h SER 74 Ca -0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.26 3ia0 h SER 74 Cb 0.94 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.03 3ia0 h SER 74 CO -0.04 0.43 0.00 0.61 -0.87 0.00 0.00 176.83 176.96 3ia0 n GLY 75 N 0.73 0.75 3.80 -0.77 0.00 0.39 -4.64 105.19 105.45 3ia0 n GLY 75 Ca 0.01 -0.30 -0.36 0.00 0.00 0.00 0.00 46.02 45.37 3ia0 n GLY 75 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3ia0 s ALA 76 N -2.00 3.24 -0.08 4.61 0.00 -1.03 -1.60 121.76 124.90 3ia0 s ALA 76 Ca 0.00 0.38 -0.04 0.00 0.00 0.00 0.00 51.96 52.30 3ia0 s ALA 76 Cb 0.00 -3.06 0.05 0.00 0.00 0.00 0.00 23.12 20.11 3ia0 s ALA 76 CO 0.00 0.22 0.18 -1.17 0.00 0.00 0.00 175.76 174.99 3ia0 s LEU 77 N -2.27 0.27 -0.16 0.00 2.96 -1.05 -0.31 118.68 118.12 3ia0 s LEU 77 Ca 0.50 0.37 0.01 0.00 -0.22 0.00 0.00 54.13 54.80 3ia0 s LEU 77 Cb -0.16 0.42 0.01 0.00 0.50 0.00 0.00 46.19 46.96 3ia0 s LEU 77 CO 0.21 -0.20 -0.19 -0.69 -1.32 0.00 0.00 176.35 174.16 3ia0 s VAL 78 N 1.74 2.21 0.34 1.68 1.01 -0.33 -2.40 120.40 124.65 3ia0 s VAL 78 Ca -0.03 -0.91 0.09 0.00 0.00 0.00 0.00 61.98 61.12 3ia0 s VAL 78 Cb -0.12 -1.92 -0.05 0.00 0.00 0.00 0.00 36.38 34.30 3ia0 s VAL 78 CO -0.06 0.53 0.07 0.27 0.00 0.00 0.00 175.10 175.91 3ia0 s ILE 79 N 1.06 2.80 0.20 2.22 -4.36 -0.83 0.74 121.20 123.04 3ia0 s ILE 79 Ca -0.01 -1.84 -0.09 0.00 -0.26 0.00 0.00 60.65 58.44 3ia0 s ILE 79 Cb -0.14 -2.88 -0.01 0.00 1.25 0.00 0.00 42.46 40.67 3ia0 s ILE 79 CO -0.07 -0.19 0.34 -0.72 0.24 0.00 0.00 174.94 174.55 3ia0 s TYR 80 N -2.48 0.49 -5.00 1.37 -0.85 -0.21 -0.70 117.35 109.98 3ia0 s TYR 80 Ca 0.36 -0.83 0.00 0.00 -0.52 0.00 0.00 57.07 56.08 3ia0 s TYR 80 Cb -0.01 -0.03 0.00 0.00 0.38 0.00 0.00 41.96 42.30 3ia0 s TYR 80 CO 0.21 -0.82 0.00 0.41 -1.52 0.00 0.00 175.55 173.83 3ia0 n GLY 81 N -0.29 0.39 3.72 5.49 0.00 -1.07 -1.55 105.19 111.88 3ia0 n GLY 81 Ca -0.04 -1.61 -0.32 0.00 0.00 0.00 0.00 46.02 44.05 3ia0 n GLY 81 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3ia0 s SER 82 N -4.00 3.85 0.27 1.61 1.04 -1.26 -0.82 113.70 114.39 3ia0 s SER 82 Ca 0.00 2.15 -0.02 0.00 0.48 0.00 0.00 55.95 58.56 3ia0 s SER 82 Cb 0.00 -2.56 0.40 0.00 0.10 0.00 0.00 66.02 63.96 3ia0 s SER 82 CO 0.00 -2.48 1.89 0.58 0.98 0.00 0.00 173.24 174.20 3ia0 h VAL 83 N -1.04 1.10 -0.22 5.02 2.07 -1.97 0.07 116.25 121.28 3ia0 h VAL 83 Ca -0.45 -0.41 -0.11 0.00 0.82 0.00 0.00 66.70 66.55 3ia0 h VAL 83 Cb 1.27 -0.20 -0.00 0.00 -1.52 0.00 0.00 31.29 30.84 3ia0 h VAL 83 CO 0.47 0.22 -0.29 1.23 0.02 0.00 0.00 177.57 179.22 3ia0 h GLY 84 N 1.19 0.64 0.88 2.17 0.00 -1.99 -1.23 103.07 104.73 3ia0 h GLY 84 Ca 0.43 -0.70 -0.03 0.00 0.00 0.00 0.00 47.33 47.03 3ia0 h GLY 84 CO -0.17 0.63 0.06 0.00 0.00 0.00 0.00 176.54 177.07 3ia0 h ALA 85 N 0.64 0.36 -0.81 3.60 0.00 -1.83 -1.92 119.26 119.30 3ia0 h ALA 85 Ca 0.03 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 54.72 3ia0 h ALA 85 Cb 0.87 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.52 3ia0 h ALA 85 CO 0.07 0.02 0.34 0.28 0.00 0.00 0.00 179.25 179.96 3ia0 h VAL 86 N 0.27 1.26 -0.48 0.00 2.07 -1.01 -0.36 116.25 118.00 3ia0 h VAL 86 Ca 0.09 -0.81 -0.05 0.00 0.82 0.00 0.00 66.70 66.75 3ia0 h VAL 86 Cb 0.29 0.27 -0.02 0.00 -1.52 0.00 0.00 31.29 30.31 3ia0 h VAL 86 CO 0.00 0.33 0.12 -0.08 0.02 0.00 0.00 177.57 177.97 3ia0 h GLU 87 N 1.18 0.76 -0.14 1.57 4.81 -1.08 -0.96 114.58 120.73 3ia0 h GLU 87 Ca 0.27 -0.18 -0.04 0.00 -0.13 0.00 0.00 59.36 59.28 3ia0 h GLU 87 Cb 0.19 -0.10 -0.00 0.00 0.63 0.00 0.00 28.75 29.47 3ia0 h GLU 87 CO -0.03 0.74 -0.07 1.49 -0.73 0.00 0.00 179.01 180.42 3ia0 h GLU 88 N 0.65 0.29 -0.54 1.92 4.57 -1.18 -1.22 114.58 119.06 3ia0 h GLU 88 Ca 0.15 -0.13 0.10 0.00 -1.18 0.00 0.00 59.36 58.31 3ia0 h GLU 88 Cb 0.32 -0.01 -0.08 0.00 -0.16 0.00 0.00 28.75 28.82 3ia0 h GLU 88 CO 0.00 0.62 0.06 0.00 -1.18 0.00 0.00 179.01 178.51 3ia0 h ALA 89 N 0.66 0.58 0.37 2.92 0.00 -0.97 0.14 119.26 122.95 3ia0 h ALA 89 Ca 0.03 0.14 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 3ia0 h ALA 89 Cb 0.54 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.55 3ia0 h ALA 89 CO 0.02 -0.35 -0.18 -0.07 0.00 0.00 0.00 179.25 178.67 3ia0 h LEU 90 N 0.18 -0.42 -0.34 0.00 3.38 -1.07 -1.38 115.31 115.66 3ia0 h LEU 90 Ca 0.28 -0.03 0.07 0.00 0.09 0.00 0.00 57.88 58.29 3ia0 h LEU 90 Cb 0.42 0.11 -0.07 0.00 0.09 0.00 0.00 40.66 41.21 3ia0 h LEU 90 CO -0.41 -0.24 -0.11 -1.28 0.09 0.00 0.00 178.44 176.49 3ia0 h SER 91 N -0.57 -0.39 -0.64 -0.43 0.87 -0.75 -2.04 113.55 109.61 3ia0 h SER 91 Ca -0.05 0.11 -0.02 0.00 -1.23 0.00 0.00 61.79 60.60 3ia0 h SER 91 Cb 0.42 0.24 -0.03 0.00 -0.44 0.00 0.00 62.40 62.59 3ia0 h SER 91 CO 0.08 -0.14 0.33 1.56 -0.53 0.00 0.00 176.83 178.13 3ia0 h GLN 92 N -0.03 0.90 -0.50 2.24 1.08 -0.71 -2.91 115.11 115.18 3ia0 h GLN 92 Ca 0.17 -0.12 -0.11 0.00 -1.45 0.00 0.00 58.65 57.14 3ia0 h GLN 92 Cb 0.29 -0.17 -0.02 0.00 -0.05 0.00 0.00 27.48 27.53 3ia0 h GLN 92 CO -0.37 0.70 -0.11 1.15 -0.95 0.00 0.00 178.83 179.25 3ia0 h THR 93 N 0.87 1.26 0.14 -0.54 2.02 -0.79 0.02 112.91 115.89 3ia0 h THR 93 Ca 0.22 -1.23 -0.01 0.00 0.77 0.00 0.00 66.41 66.16 3ia0 h THR 93 Cb 0.08 0.99 0.00 0.00 -1.74 0.00 0.00 68.15 67.48 3ia0 h THR 93 CO -0.03 0.43 -0.07 0.58 0.37 0.00 0.00 175.52 176.80 3ia0 h VAL 94 N 0.83 0.97 -0.84 3.16 2.07 -1.34 -2.07 116.25 119.04 3ia0 h VAL 94 Ca 0.13 -0.46 -0.01 0.00 0.82 0.00 0.00 66.70 67.18 3ia0 h VAL 94 Cb 0.64 1.26 -0.04 0.00 -1.52 0.00 0.00 31.29 31.63 3ia0 h VAL 94 CO 0.04 0.11 0.49 0.77 0.02 0.00 0.00 177.57 179.00 3ia0 h SER 95 N -0.40 1.02 -0.70 0.57 4.64 -1.43 -2.32 113.55 114.94 3ia0 h SER 95 Ca -0.02 -0.07 -0.00 0.00 -0.47 0.00 0.00 61.79 61.23 3ia0 h SER 95 Cb 0.32 -0.26 -0.03 0.00 -0.31 0.00 0.00 62.40 62.12 3ia0 h SER 95 CO 0.03 0.80 0.42 1.23 -0.87 0.00 0.00 176.83 178.44 3ia0 h GLY 96 N 1.18 1.03 0.99 -0.77 0.00 -0.90 -0.45 103.07 104.14 3ia0 h GLY 96 Ca 0.30 -0.42 -0.15 0.00 0.00 0.00 0.00 47.33 47.06 3ia0 h GLY 96 CO -0.05 0.41 -0.43 1.41 0.00 0.00 0.00 176.54 177.88 3ia0 h LEU 97 N 0.98 0.77 -1.32 3.11 3.38 -0.85 0.64 115.31 122.02 3ia0 h LEU 97 Ca 0.26 -0.54 -0.07 0.00 0.09 0.00 0.00 57.88 57.61 3ia0 h LEU 97 Cb -0.03 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 40.49 3ia0 h LEU 97 CO -0.05 1.16 -0.33 1.23 0.09 0.00 0.00 178.44 180.55 3ia0 h GLY 98 N 0.40 0.03 0.04 0.83 0.00 -1.27 -0.59 103.07 102.50 3ia0 h GLY 98 Ca 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 47.33 47.32 3ia0 h GLY 98 CO 0.10 0.02 -0.02 -0.09 0.00 0.00 0.00 176.54 176.55 3ia0 h ARG 99 N 0.02 -0.05 -0.35 4.80 2.43 -0.96 -1.59 114.38 118.68 3ia0 h ARG 99 Ca 0.00 0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 59.10 3ia0 h ARG 99 Cb 0.59 0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.13 3ia0 h ARG 99 CO 0.04 -0.03 -0.09 -0.07 -1.51 0.00 0.00 179.97 178.31 3ia0 h LEU 100 N -0.86 0.58 -0.70 3.80 3.38 -0.96 -3.34 115.31 117.21 3ia0 h LEU 100 Ca -0.00 -0.15 0.00 0.00 0.09 0.00 0.00 57.88 57.81 3ia0 h LEU 100 Cb 0.04 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.63 3ia0 h LEU 100 CO 0.01 0.71 0.00 0.18 0.09 0.00 0.00 178.44 179.43 3ia0 n LEU 101 N -4.20 0.70 -3.67 1.67 4.77 -0.30 -5.03 117.00 110.94 3ia0 n LEU 101 Ca 0.01 -0.71 -0.23 0.00 -0.03 0.00 0.00 56.01 55.05 3ia0 n LEU 101 Cb 0.32 0.00 0.05 0.00 -2.33 0.00 0.00 43.42 41.46 3ia0 n LEU 101 CO 0.41 0.17 0.05 -3.20 -1.33 0.00 0.00 177.39 173.49 3ia0 n ASN 102 N -0.03 -2.81 -4.80 -1.43 5.15 -0.60 -4.93 115.26 105.82 3ia0 n ASN 102 Ca 0.00 -0.73 -0.32 0.00 -0.60 0.00 0.00 54.58 52.93 3ia0 n ASN 102 Cb 0.06 -4.40 0.04 0.00 -0.53 0.00 0.00 39.78 34.96 3ia0 n ASN 102 CO 0.00 0.00 0.00 -0.31 1.40 0.00 0.00 177.26 178.35 3ia0 s TYR 103 N -3.48 2.96 -0.03 1.20 4.12 -1.12 -4.93 117.35 116.07 3ia0 s TYR 103 Ca 0.22 1.48 -0.30 0.00 0.02 0.00 0.00 57.07 58.49 3ia0 s TYR 103 Cb -0.10 -2.97 -0.04 0.00 -1.52 0.00 0.00 41.96 37.33 3ia0 s TYR 103 CO 0.79 -1.28 1.16 0.99 0.02 0.00 0.00 175.55 177.22 3ia0 s THR 104 N -2.73 4.32 0.50 -0.71 2.01 -0.74 -4.57 115.64 113.72 3ia0 s THR 104 Ca 0.61 1.65 0.06 0.00 0.31 0.00 0.00 61.69 64.33 3ia0 s THR 104 Cb -0.16 -4.06 0.02 0.00 0.01 0.00 0.00 72.50 68.31 3ia0 s THR 104 CO 0.47 0.04 0.38 -0.76 -0.69 0.00 0.00 174.62 174.06 3ia0 s LEU 105 N 1.81 2.92 0.00 4.42 1.02 -1.26 -0.57 118.68 127.01 3ia0 s LEU 105 Ca 0.55 -1.10 0.05 0.00 0.02 0.00 0.00 54.13 53.65 3ia0 s LEU 105 Cb -0.25 -1.43 -0.02 0.00 0.02 0.00 0.00 46.19 44.52 3ia0 s LEU 105 CO 0.24 -0.95 0.18 0.00 0.02 0.00 0.00 176.35 175.84 3ia0 s GLU 107 N -3.49 4.04 0.30 0.00 0.41 -1.26 -5.01 118.70 113.69 3ia0 s GLU 107 Ca 0.25 0.59 -0.28 0.00 -0.41 0.00 0.00 54.97 55.12 3ia0 s GLU 107 Cb 0.01 -2.84 -0.09 0.00 -1.78 0.00 0.00 34.13 29.43 3ia0 s GLU 107 CO 0.18 0.41 1.02 1.41 -0.49 0.00 0.00 175.26 177.79 3ia0 s MET 108 N -2.15 4.61 0.20 1.61 -2.45 -1.26 -4.32 119.30 115.55 3ia0 s MET 108 Ca 0.42 1.59 0.05 0.00 -1.25 0.00 0.00 55.69 56.50 3ia0 s MET 108 Cb -0.15 -3.05 -0.05 0.00 1.25 0.00 0.00 34.83 32.84 3ia0 s MET 108 CO 0.20 0.25 -0.06 0.95 1.05 0.00 0.00 175.02 177.41 3ia0 s THR 109 N -1.32 1.21 -0.04 10.11 -4.23 -0.45 -5.03 115.64 115.89 3ia0 s THR 109 Ca 0.47 -2.07 -0.13 0.00 -1.18 0.00 0.00 61.69 58.77 3ia0 s THR 109 Cb -0.27 -2.15 0.02 0.00 1.34 0.00 0.00 72.50 71.45 3ia0 s THR 109 CO 0.34 -0.50 0.30 -1.59 -0.54 0.00 0.00 174.62 172.63 3ia0 s LYS 110 N -3.79 0.57 -0.10 3.99 0.00 -1.26 0.35 119.74 119.50 3ia0 s LYS 110 Ca 0.24 -0.04 0.02 0.00 0.00 0.00 0.00 55.97 56.19 3ia0 s LYS 110 Cb 0.04 0.26 0.01 0.00 0.00 0.00 0.00 37.83 38.14 3ia0 s LYS 110 CO 0.06 -0.14 -0.16 -1.12 0.00 0.00 0.00 175.35 173.99 3ia0 s SER 111 N -0.93 2.44 0.11 0.03 0.01 0.82 -4.93 113.70 111.24 3ia0 s SER 111 Ca -0.10 -0.43 0.05 0.00 1.31 0.00 0.00 55.95 56.78 3ia0 s SER 111 Cb -0.05 -1.10 -0.04 0.00 0.21 0.00 0.00 66.02 65.05 3ia0 s SER 111 CO 0.03 0.04 -0.13 -0.76 0.41 0.00 0.00 173.24 172.83 3ia0 s LEU 112 N 0.82 2.38 0.00 2.44 1.43 -1.26 -2.17 118.68 122.31 3ia0 s LEU 112 Ca -0.10 -0.77 0.00 0.00 -1.03 0.00 0.00 54.13 52.23 3ia0 s LEU 112 Cb -0.16 -0.49 0.00 0.00 0.03 0.00 0.00 46.19 45.58 3ia0 s LEU 112 CO 0.01 -0.16 0.00 -0.62 0.23 0.00 0.00 176.35 175.81