#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 1.03 -0.22 1.97 2.02 -1.26 -5.13 118.70 117.11 3ia0 s GLU 4 Ca 0.00 -0.41 -0.06 0.00 0.02 0.00 0.00 54.97 54.52 3ia0 s GLU 4 Cb 0.00 -0.97 -0.03 0.00 0.10 0.00 0.00 34.13 33.23 3ia0 s GLU 4 CO 0.00 0.21 0.03 1.03 0.02 0.00 0.00 175.26 176.55 3ia0 s ARG 5 N -0.12 3.64 -0.03 1.61 0.52 -1.26 -5.09 118.95 118.22 3ia0 s ARG 5 Ca 0.02 -0.50 0.07 0.00 -0.52 0.00 0.00 55.73 54.80 3ia0 s ARG 5 Cb -0.06 -3.19 -0.02 0.00 0.52 0.00 0.00 34.95 32.21 3ia0 s ARG 5 CO 0.00 -0.07 -0.24 0.42 0.02 0.00 0.00 175.30 175.43 3ia0 s ILE 6 N 1.25 1.91 0.00 1.52 -1.09 -1.26 -5.12 121.20 118.41 3ia0 s ILE 6 Ca 0.04 -1.02 -0.20 0.00 -2.23 0.00 0.00 60.65 57.24 3ia0 s ILE 6 Cb -0.15 -1.60 -0.05 0.00 -1.58 0.00 0.00 42.46 39.08 3ia0 s ILE 6 CO 0.02 0.54 0.58 -0.63 -1.23 0.00 0.00 174.94 174.22 3ia0 s ILE 7 N -0.43 4.90 -0.24 2.92 1.01 -1.26 -5.06 121.20 123.04 3ia0 s ILE 7 Ca 0.05 1.22 -0.01 0.00 0.00 0.00 0.00 60.65 61.90 3ia0 s ILE 7 Cb -0.11 -3.91 0.07 0.00 0.01 0.00 0.00 42.46 38.52 3ia0 s ILE 7 CO 0.00 0.44 0.04 -1.10 0.00 0.00 0.00 174.94 174.32 3ia0 s GLN 8 N -0.32 0.87 -0.35 2.79 -0.21 -1.26 -5.08 119.66 116.09 3ia0 s GLN 8 Ca 0.30 -0.74 -0.29 0.00 0.02 0.00 0.00 55.36 54.66 3ia0 s GLN 8 Cb -0.18 -2.18 0.01 0.00 1.00 0.00 0.00 33.01 31.66 3ia0 s GLN 8 CO 0.17 -0.74 1.22 -1.21 -2.12 0.00 0.00 175.29 172.61 3ia0 s GLU 9 N 1.69 3.88 0.11 2.91 2.02 -1.26 -5.01 118.70 123.03 3ia0 s GLU 9 Ca 0.01 1.02 -0.14 0.00 0.02 0.00 0.00 54.97 55.88 3ia0 s GLU 9 Cb -0.17 -3.86 -0.07 0.00 0.10 0.00 0.00 34.13 30.13 3ia0 s GLU 9 CO -0.13 -1.17 0.51 -0.59 0.02 0.00 0.00 175.26 173.90 3ia0 s PHE 10 N 4.32 3.65 0.01 1.61 -0.12 -1.26 -5.09 117.98 121.11 3ia0 s PHE 10 Ca 0.52 1.04 -0.10 0.00 -0.05 0.00 0.00 56.93 58.34 3ia0 s PHE 10 Cb -0.13 -2.34 0.01 0.00 -0.63 0.00 0.00 43.02 39.92 3ia0 s PHE 10 CO 0.24 0.49 0.21 0.14 -0.05 0.00 0.00 175.22 176.25 3ia0 s VAL 11 N -1.35 0.08 0.37 -2.49 -7.23 -1.26 -5.15 120.40 103.38 3ia0 s VAL 11 Ca 0.34 -0.70 -0.27 0.00 -1.81 0.00 0.00 61.98 59.54 3ia0 s VAL 11 Cb -0.16 -0.66 -0.09 0.00 0.56 0.00 0.00 36.38 36.03 3ia0 s VAL 11 CO 0.18 -0.38 1.22 -2.84 -0.31 0.00 0.00 175.10 172.97 3ia0 s PRO 12 N -1.80 4.16 0.77 4.82 0.02 -1.26 -5.04 135.00 136.67 3ia0 s PRO 12 Ca -0.11 1.99 -0.09 0.00 0.02 0.00 0.00 61.00 62.81 3ia0 s PRO 12 Cb -0.05 -2.84 0.10 0.00 0.02 0.00 0.00 34.50 31.74 3ia0 s PRO 12 CO 0.00 -0.27 1.10 0.20 -0.33 0.00 0.00 177.00 177.70 3ia0 s GLY 13 N -0.87 1.70 -0.35 0.52 0.00 -1.26 -4.91 107.32 102.14 3ia0 s GLY 13 Ca 0.54 -1.02 -0.01 0.00 0.00 0.00 0.00 44.72 44.22 3ia0 s GLY 13 CO 0.44 -0.51 0.08 0.54 0.00 0.00 0.00 173.10 173.65 3ia0 s LYS 14 N -5.42 2.12 -0.20 2.90 1.02 -1.25 -2.83 119.74 116.07 3ia0 s LYS 14 Ca 0.64 -1.57 -0.17 0.00 0.02 0.00 0.00 55.97 54.89 3ia0 s LYS 14 Cb -0.09 -3.33 0.06 0.00 -0.52 0.00 0.00 37.83 33.95 3ia0 s LYS 14 CO 0.47 -0.84 0.53 -1.14 -0.92 0.00 0.00 175.35 173.46 3ia0 s GLN 15 N 1.15 0.60 -0.44 1.68 0.74 -0.52 -1.71 119.66 121.16 3ia0 s GLN 15 Ca 0.02 0.80 -0.17 0.00 0.05 0.00 0.00 55.36 56.06 3ia0 s GLN 15 Cb -0.21 0.24 0.04 0.00 1.10 0.00 0.00 33.01 34.18 3ia0 s GLN 15 CO -0.03 -0.09 0.47 0.08 -0.55 0.00 0.00 175.29 175.16 3ia0 s VAL 16 N 0.58 5.07 -0.03 1.34 1.01 0.29 -1.75 120.40 126.91 3ia0 s VAL 16 Ca -0.02 -0.48 -0.07 0.00 0.00 0.00 0.00 61.98 61.41 3ia0 s VAL 16 Cb -0.05 -4.10 -0.29 0.00 0.00 0.00 0.00 36.38 31.94 3ia0 s VAL 16 CO -0.03 -0.52 0.73 0.74 0.00 0.00 0.00 175.10 176.02 3ia0 h THR 17 N 5.76 1.00 -2.88 3.92 2.02 -1.74 -3.26 112.91 117.72 3ia0 h THR 17 Ca -0.27 -2.62 -0.11 0.00 0.77 0.00 0.00 66.41 64.17 3ia0 h THR 17 Cb 1.11 2.74 -0.21 0.00 -1.74 0.00 0.00 68.15 70.04 3ia0 h THR 17 CO 0.84 0.83 -0.23 -1.48 0.37 0.00 0.00 175.52 175.85 3ia0 s LEU 18 N -7.11 0.64 -0.30 2.58 0.05 -1.25 -4.86 118.68 108.42 3ia0 s LEU 18 Ca -0.13 0.30 -0.03 0.00 0.05 0.00 0.00 54.13 54.32 3ia0 s LEU 18 Cb 0.06 1.40 0.11 0.00 -2.05 0.00 0.00 46.19 45.71 3ia0 s LEU 18 CO 0.85 -0.39 0.15 0.00 -0.55 0.00 0.00 176.35 176.41 3ia0 s ALA 19 N -0.96 0.67 -0.04 1.48 0.00 -1.25 -2.33 121.76 119.33 3ia0 s ALA 19 Ca -0.10 -1.23 0.06 0.00 0.00 0.00 0.00 51.96 50.69 3ia0 s ALA 19 Cb -0.04 -1.43 -0.02 0.00 0.00 0.00 0.00 23.12 21.63 3ia0 s ALA 19 CO 0.04 -1.74 -0.24 -1.58 0.00 0.00 0.00 175.76 172.24 3ia0 s HIS 20 N 1.91 2.43 -0.14 0.00 5.04 0.61 -1.50 115.29 123.64 3ia0 s HIS 20 Ca 0.11 -0.55 -0.06 0.00 -1.54 0.00 0.00 55.06 53.02 3ia0 s HIS 20 Cb -0.17 -1.57 -0.04 0.00 0.04 0.00 0.00 32.58 30.84 3ia0 s HIS 20 CO -0.30 -0.11 0.05 -1.17 -2.34 0.00 0.00 174.74 170.88 3ia0 s LEU 21 N -0.38 3.82 -0.35 8.88 1.98 0.16 -0.48 118.68 132.31 3ia0 s LEU 21 Ca 0.03 0.16 0.00 0.00 -2.89 0.00 0.00 54.13 51.43 3ia0 s LEU 21 Cb -0.12 -1.93 0.11 0.00 0.66 0.00 0.00 46.19 44.91 3ia0 s LEU 21 CO 0.02 0.28 0.13 -0.63 -1.89 0.00 0.00 176.35 174.25 3ia0 s ILE 22 N -0.25 1.08 0.16 6.68 1.01 0.79 -0.09 121.20 130.58 3ia0 s ILE 22 Ca 0.08 -1.76 -0.26 0.00 0.00 0.00 0.00 60.65 58.71 3ia0 s ILE 22 Cb -0.12 -1.80 -0.08 0.00 0.01 0.00 0.00 42.46 40.48 3ia0 s ILE 22 CO 0.02 -0.74 0.79 0.00 0.00 0.00 0.00 174.94 175.01 3ia0 s ALA 23 N 1.24 3.43 -0.89 9.38 0.00 -0.94 -1.25 121.76 132.73 3ia0 s ALA 23 Ca 0.12 0.39 -0.03 0.00 0.00 0.00 0.00 51.96 52.44 3ia0 s ALA 23 Cb -0.19 -2.99 -0.03 0.00 0.00 0.00 0.00 23.12 19.90 3ia0 s ALA 23 CO -0.17 0.26 0.80 0.72 0.00 0.00 0.00 175.76 177.38 3ia0 n HIS 24 N 1.69 -2.74 0.10 0.00 8.25 -1.26 -4.25 115.22 117.01 3ia0 n HIS 24 Ca -0.05 1.00 -0.05 0.00 -0.26 0.00 0.00 57.72 58.36 3ia0 n HIS 24 Cb 0.49 -4.11 0.05 0.00 1.12 0.00 0.00 29.99 27.53 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 -0.27 0.10 0.00 -0.41 0.11 -1.80 -3.45 132.00 126.28 3ia0 h PRO 25 Ca -0.29 -0.10 0.00 0.00 0.11 0.00 0.00 66.00 65.72 3ia0 h PRO 25 Cb 1.15 0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.28 3ia0 h PRO 25 CO 0.37 0.83 0.00 0.41 -0.21 0.00 0.00 178.00 179.39 3ia0 n GLY 26 N 0.67 0.78 0.29 -0.55 0.00 -1.26 -4.45 105.19 100.67 3ia0 n GLY 26 Ca -0.02 -1.70 -0.06 0.00 0.00 0.00 0.00 46.02 44.24 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 0.88 0.39 1.61 4.81 -1.98 -1.41 114.58 118.88 3ia0 h GLU 27 Ca 0.00 -0.26 -0.02 0.00 -0.13 0.00 0.00 59.36 58.95 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 0.89 -0.19 1.49 -0.73 0.00 0.00 179.01 180.47 3ia0 h GLU 28 N 0.81 -0.50 -0.58 1.92 4.81 -2.00 0.13 114.58 119.18 3ia0 h GLU 28 Ca 0.15 0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.42 3ia0 h GLU 28 Cb 0.50 0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.97 3ia0 h GLU 28 CO 0.02 -0.28 0.38 1.25 -0.73 0.00 0.00 179.01 179.65 3ia0 h LEU 29 N -0.62 0.67 -0.80 1.64 5.85 -1.77 -1.51 115.31 118.77 3ia0 h LEU 29 Ca -0.05 -0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.70 3ia0 h LEU 29 Cb 0.46 -0.17 -0.06 0.00 0.37 0.00 0.00 40.66 41.26 3ia0 h LEU 29 CO 0.09 0.49 0.48 0.00 -0.34 0.00 0.00 178.44 179.16 3ia0 h ALA 30 N 1.20 1.09 -0.06 1.25 0.00 -1.10 0.14 119.26 121.78 3ia0 h ALA 30 Ca 0.21 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.12 3ia0 h ALA 30 Cb -0.08 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.51 3ia0 h ALA 30 CO -0.04 0.21 0.02 -0.22 0.00 0.00 0.00 179.25 179.21 3ia0 h LYS 31 N 0.88 0.08 -0.36 0.00 3.64 -0.51 0.32 116.57 120.62 3ia0 h LYS 31 Ca 0.35 -0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.78 3ia0 h LYS 31 Cb 0.17 -0.01 -0.06 0.00 -0.41 0.00 0.00 32.23 31.92 3ia0 h LYS 31 CO -0.17 0.22 0.02 0.87 -2.27 0.00 0.00 179.45 178.11 3ia0 h LYS 32 N -0.07 0.12 0.00 1.90 1.79 -0.85 -2.65 116.57 116.81 3ia0 h LYS 32 Ca 0.02 -0.01 -0.06 0.00 -2.18 0.00 0.00 60.65 58.42 3ia0 h LYS 32 Cb 0.17 -0.03 -0.01 0.00 -1.58 0.00 0.00 32.23 30.78 3ia0 h LYS 32 CO -0.00 0.08 -0.30 0.82 -1.08 0.00 0.00 179.45 178.97 3ia0 h ILE 33 N 0.12 0.75 -0.81 1.86 2.04 -0.75 -3.47 117.51 117.24 3ia0 h ILE 33 Ca 0.18 -1.27 0.00 0.00 1.00 0.00 0.00 64.86 64.76 3ia0 h ILE 33 Cb 0.24 1.80 0.00 0.00 -0.74 0.00 0.00 36.82 38.12 3ia0 h ILE 33 CO -0.28 0.29 0.00 0.61 0.00 0.00 0.00 178.15 178.77 3ia0 n GLY 34 N 0.09 0.95 3.33 5.37 0.00 0.04 -5.01 105.19 109.96 3ia0 n GLY 34 Ca -0.00 -0.53 -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 -2.78 1.16 0.65 1.61 -7.23 -0.82 -4.87 120.40 108.12 3ia0 s VAL 35 Ca 0.00 -2.06 -0.17 0.00 -1.81 0.00 0.00 61.98 57.94 3ia0 s VAL 35 Cb 0.00 -2.26 -0.00 0.00 0.56 0.00 0.00 36.38 34.68 3ia0 s VAL 35 CO 0.00 -0.40 1.21 -2.84 -0.31 0.00 0.00 175.10 172.76 3ia0 s PRO 36 N -3.82 2.60 0.66 4.82 0.02 -1.26 -4.42 135.00 133.61 3ia0 s PRO 36 Ca 0.26 1.81 -0.09 0.00 0.02 0.00 0.00 61.00 63.00 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 0.08 -1.49 1.02 0.34 -0.33 0.00 0.00 177.00 176.62 3ia0 s ASP 37 N -1.78 5.50 -1.04 2.53 2.15 -1.26 -4.25 116.67 118.51 3ia0 s ASP 37 Ca 0.76 0.97 0.00 0.00 0.43 0.00 0.00 52.55 54.71 3ia0 s ASP 37 Cb -0.30 -1.84 0.00 0.00 -0.30 0.00 0.00 42.92 40.48 3ia0 s ASP 37 CO 0.39 -1.24 0.00 0.00 -0.17 0.00 0.00 175.17 174.15 3ia0 n ALA 38 N -2.85 -0.20 -2.69 3.66 0.00 -1.26 -5.01 120.51 112.16 3ia0 n ALA 38 Ca 0.06 0.14 -0.18 0.00 0.00 0.00 0.00 53.44 53.46 3ia0 n ALA 38 Cb 0.57 -1.30 -0.12 0.00 0.00 0.00 0.00 19.45 18.61 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 -2.43 1.11 0.86 0.00 -7.23 -1.26 -5.01 120.40 106.44 3ia0 s VAL 39 Ca 0.00 -1.33 -0.11 0.00 -1.81 0.00 0.00 61.98 58.72 3ia0 s VAL 39 Cb 0.00 -1.09 0.11 0.00 0.56 0.00 0.00 36.38 35.96 3ia0 s VAL 39 CO 0.00 -0.25 1.09 0.00 -0.31 0.00 0.00 175.10 175.64 3ia0 s ALA 40 N -1.35 1.78 -0.01 1.32 0.00 0.11 -4.49 121.76 119.12 3ia0 s ALA 40 Ca -0.01 -0.11 0.01 0.00 0.00 0.00 0.00 51.96 51.84 3ia0 s ALA 40 Cb -0.10 -3.16 0.01 0.00 0.00 0.00 0.00 23.12 19.87 3ia0 s ALA 40 CO 0.02 -2.14 -0.01 0.42 0.00 0.00 0.00 175.76 174.05 3ia0 s ILE 41 N -3.01 0.15 -0.12 0.00 1.01 -0.38 -2.65 121.20 116.19 3ia0 s ILE 41 Ca 0.63 -0.03 -0.01 0.00 0.00 0.00 0.00 60.65 61.24 3ia0 s ILE 41 Cb -0.17 -0.16 -0.02 0.00 0.01 0.00 0.00 42.46 42.12 3ia0 s ILE 41 CO 0.56 0.07 -0.09 -0.83 0.00 0.00 0.00 174.94 174.64 3ia0 s GLY 42 N 0.25 1.62 -0.11 6.18 0.00 0.08 -0.15 107.32 115.19 3ia0 s GLY 42 Ca -0.02 -0.87 0.02 0.00 0.00 0.00 0.00 44.72 43.84 3ia0 s GLY 42 CO -0.01 -0.28 -0.15 -0.42 0.00 0.00 0.00 173.10 172.24 3ia0 s ILE 43 N 0.06 1.48 -0.03 0.90 1.01 0.37 -1.92 121.20 123.07 3ia0 s ILE 43 Ca -0.03 -0.63 0.03 0.00 0.00 0.00 0.00 60.65 60.02 3ia0 s ILE 43 Cb -0.14 -1.36 -0.00 0.00 0.01 0.00 0.00 42.46 40.97 3ia0 s ILE 43 CO 0.04 0.44 -0.11 -0.04 0.00 0.00 0.00 174.94 175.26 3ia0 s MET 44 N 1.01 1.12 -0.12 2.79 -1.94 -1.02 -0.28 119.30 120.85 3ia0 s MET 44 Ca -0.06 -0.38 -0.03 0.00 -1.71 0.00 0.00 55.69 53.50 3ia0 s MET 44 Cb -0.15 -1.03 -0.03 0.00 2.01 0.00 0.00 34.83 35.63 3ia0 s MET 44 CO -0.02 0.16 -0.01 0.95 -0.01 0.00 0.00 175.02 176.10 3ia0 s THR 45 N 0.08 4.22 0.02 2.05 -4.23 -0.99 -2.47 115.64 114.33 3ia0 s THR 45 Ca -0.02 -0.26 0.03 0.00 -1.18 0.00 0.00 61.69 60.26 3ia0 s THR 45 Cb -0.08 -2.82 -0.02 0.00 1.34 0.00 0.00 72.50 70.92 3ia0 s THR 45 CO 0.01 0.55 -0.09 -0.76 -0.54 0.00 0.00 174.62 173.79 3ia0 s LEU 46 N -0.28 2.14 -0.04 4.79 1.43 -0.56 -2.26 118.68 123.89 3ia0 s LEU 46 Ca 0.06 -0.36 0.01 0.00 -1.03 0.00 0.00 54.13 52.81 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 -0.04 -0.05 -0.89 0.23 0.00 0.00 176.35 175.63 3ia0 s THR 47 N -0.78 0.54 1.04 5.49 2.01 -0.71 -4.07 115.64 119.16 3ia0 s THR 47 Ca -0.02 -0.14 -0.16 0.00 0.31 0.00 0.00 61.69 61.68 3ia0 s THR 47 Cb -0.07 -0.55 0.21 0.00 0.01 0.00 0.00 72.50 72.10 3ia0 s THR 47 CO 0.00 0.22 1.18 -2.16 -0.69 0.00 0.00 174.62 173.17 3ia0 s PRO 48 N 0.83 0.09 0.45 4.92 0.04 -1.13 -1.43 135.00 138.77 3ia0 s PRO 48 Ca -0.11 -0.04 0.14 0.00 0.04 0.00 0.00 61.00 61.03 3ia0 s PRO 48 Cb -0.14 -1.75 1.06 0.00 0.04 0.00 0.00 34.50 33.71 3ia0 s PRO 48 CO 0.00 -2.84 2.03 0.78 0.04 0.00 0.00 177.00 177.01 3ia0 h GLY 49 N -1.96 0.43 2.00 0.56 0.00 -1.78 -1.68 103.07 100.65 3ia0 h GLY 49 Ca -0.47 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 46.72 3ia0 h GLY 49 CO 0.45 0.10 0.00 1.18 0.00 0.00 0.00 176.54 178.27 3ia0 n GLU 50 N -4.47 0.14 0.29 4.80 4.71 -1.21 -2.62 120.64 122.27 3ia0 n GLU 50 Ca 0.06 0.43 0.15 0.00 -0.01 0.00 0.00 57.16 57.79 3ia0 n GLU 50 Cb 0.27 -1.79 0.88 0.00 -1.01 0.00 0.00 31.44 29.78 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 0.48 -0.12 2.62 2.02 -1.64 -2.69 112.91 113.58 3ia0 h THR 51 Ca 0.00 -0.20 0.01 0.00 0.77 0.00 0.00 66.41 66.99 3ia0 h THR 51 Cb 0.26 1.14 -0.01 0.00 -1.74 0.00 0.00 68.15 67.80 3ia0 h THR 51 CO 0.00 0.04 0.08 0.00 0.37 0.00 0.00 175.52 176.01 3ia0 h ALA 52 N 1.96 1.98 -0.15 6.16 0.00 -1.72 0.86 119.26 128.35 3ia0 h ALA 52 Ca -0.00 -0.01 -0.22 0.00 0.00 0.00 0.00 54.91 54.68 3ia0 h ALA 52 Cb 0.13 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 17.90 3ia0 h ALA 52 CO 0.01 0.00 -0.77 0.52 0.00 0.00 0.00 179.25 179.01 3ia0 h MET 53 N 0.11 0.78 -0.14 0.00 2.86 -1.74 0.01 114.93 116.80 3ia0 h MET 53 Ca 0.05 -0.64 -0.01 0.00 -2.06 0.00 0.00 59.70 57.03 3ia0 h MET 53 Cb 0.07 0.14 -0.01 0.00 0.06 0.00 0.00 31.60 31.86 3ia0 h MET 53 CO -0.01 1.25 0.03 0.82 1.06 0.00 0.00 176.91 180.06 3ia0 h ILE 54 N 0.51 1.21 -0.89 -1.22 2.04 -1.45 -1.95 117.51 115.75 3ia0 h ILE 54 Ca -0.05 -0.65 -0.01 0.00 1.00 0.00 0.00 64.86 65.15 3ia0 h ILE 54 Cb 1.40 1.37 -0.04 0.00 -0.74 0.00 0.00 36.82 38.81 3ia0 h ILE 54 CO 0.16 0.19 0.52 0.00 0.00 0.00 0.00 178.15 179.02 3ia0 h ALA 55 N 0.83 1.14 -0.51 1.87 0.00 -0.90 -1.80 119.26 119.89 3ia0 h ALA 55 Ca 0.04 -0.11 0.08 0.00 0.00 0.00 0.00 54.91 54.92 3ia0 h ALA 55 Cb 0.27 -0.36 -0.06 0.00 0.00 0.00 0.00 17.79 17.64 3ia0 h ALA 55 CO 0.00 0.62 0.16 0.78 0.00 0.00 0.00 179.25 180.81 3ia0 h GLY 56 N 1.24 0.66 0.80 0.00 0.00 -0.85 0.06 103.07 104.99 3ia0 h GLY 56 Ca 0.32 -0.08 0.00 0.00 0.00 0.00 0.00 47.33 47.57 3ia0 h GLY 56 CO -0.06 -0.02 -0.19 -1.80 0.00 0.00 0.00 176.54 174.48 3ia0 h ASP 57 N 0.32 -0.49 -0.04 0.19 3.58 -0.84 -2.58 116.42 116.56 3ia0 h ASP 57 Ca 0.25 0.04 0.03 0.00 0.42 0.00 0.00 57.03 57.78 3ia0 h ASP 57 Cb 0.29 0.17 -0.04 0.00 1.72 0.00 0.00 39.33 41.46 3ia0 h ASP 57 CO -0.27 -0.28 -0.22 -0.07 -2.88 0.00 0.00 179.24 175.52 3ia0 h LEU 58 N -0.42 -0.64 -0.53 2.28 3.38 -0.76 -2.48 115.31 116.14 3ia0 h LEU 58 Ca -0.01 0.10 0.00 0.00 0.09 0.00 0.00 57.88 58.06 3ia0 h LEU 58 Cb 0.38 0.27 -0.03 0.00 0.09 0.00 0.00 40.66 41.38 3ia0 h LEU 58 CO -0.03 -0.28 0.34 0.00 0.09 0.00 0.00 178.44 178.56 3ia0 h ALA 59 N 0.59 0.68 -0.84 1.53 0.00 -1.01 -1.09 119.26 119.12 3ia0 h ALA 59 Ca 0.07 -0.05 0.06 0.00 0.00 0.00 0.00 54.91 54.99 3ia0 h ALA 59 Cb 0.42 -0.22 -0.05 0.00 0.00 0.00 0.00 17.79 17.94 3ia0 h ALA 59 CO -0.23 0.14 0.55 -0.07 0.00 0.00 0.00 179.25 179.64 3ia0 h LEU 60 N 0.72 0.82 0.00 0.00 3.38 -1.33 -2.17 115.31 116.74 3ia0 h LEU 60 Ca 0.19 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.17 3ia0 h LEU 60 Cb -0.05 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.53 3ia0 h LEU 60 CO -0.04 0.53 -0.17 0.11 0.09 0.00 0.00 178.44 178.96 3ia0 h LYS 61 N 0.93 0.00 0.05 1.13 1.57 -0.92 -3.35 116.57 115.99 3ia0 h LYS 61 Ca 0.36 0.00 -0.29 0.00 -1.87 0.00 0.00 60.65 58.85 3ia0 h LYS 61 Cb 0.22 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.50 3ia0 h LYS 61 CO -0.13 0.00 -1.58 0.00 -0.57 0.00 0.00 179.45 177.17 3ia0 h ALA 62 N 2.46 0.51 -3.23 3.86 0.00 -0.55 -3.49 119.26 118.81 3ia0 h ALA 62 Ca 0.00 -1.26 -0.09 0.00 0.00 0.00 0.00 54.91 53.56 3ia0 h ALA 62 Cb 0.77 0.35 -0.01 0.00 0.00 0.00 0.00 17.79 18.90 3ia0 h ALA 62 CO 0.00 1.36 0.18 0.00 0.00 0.00 0.00 179.25 180.79 3ia0 n ALA 63 N -2.61 -1.46 -2.47 0.00 0.00 -1.14 -4.70 120.51 108.12 3ia0 n ALA 63 Ca -0.16 -1.36 -0.43 0.00 0.00 0.00 0.00 53.44 51.49 3ia0 n ALA 63 Cb 1.03 1.08 0.00 0.00 0.00 0.00 0.00 19.45 21.57 3ia0 n ALA 63 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 3ia0 n ASP 64 N -1.55 4.85 -4.59 0.00 2.03 -1.26 -4.68 116.55 111.34 3ia0 n ASP 64 Ca -0.07 -2.96 -0.27 0.00 0.52 0.00 0.00 54.79 52.01 3ia0 n ASP 64 Cb 0.60 -1.62 -0.11 0.00 -0.72 0.00 0.00 41.12 39.26 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 2.44 1.84 0.05 5.18 -7.23 -1.26 -4.61 120.40 116.81 3ia0 s VAL 65 Ca 0.46 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.65 3ia0 s VAL 65 Cb 0.05 -2.96 -0.03 0.00 0.56 0.00 0.00 36.38 34.01 3ia0 s VAL 65 CO 0.01 0.00 -0.08 -1.00 -0.31 0.00 0.00 175.10 173.72 3ia0 s HIS 66 N -2.82 0.72 -0.45 2.82 3.76 -0.58 -4.85 115.29 113.88 3ia0 s HIS 66 Ca 0.35 -0.59 -0.27 0.00 -0.15 0.00 0.00 55.06 54.40 3ia0 s HIS 66 Cb 0.10 -0.43 0.03 0.00 1.11 0.00 0.00 32.58 33.39 3ia0 s HIS 66 CO 0.17 -0.10 1.00 0.42 -0.85 0.00 0.00 174.74 175.39 3ia0 s ILE 67 N -1.88 4.39 0.03 0.60 1.01 -1.26 -0.95 121.20 123.15 3ia0 s ILE 67 Ca -0.05 0.98 -0.26 0.00 0.00 0.00 0.00 60.65 61.32 3ia0 s ILE 67 Cb -0.07 -4.48 -0.17 0.00 0.01 0.00 0.00 42.46 37.75 3ia0 s ILE 67 CO -0.01 -0.86 1.42 1.23 0.00 0.00 0.00 174.94 176.73 3ia0 h GLY 68 N 10.73 -0.32 -3.05 6.18 0.00 0.08 -3.47 103.07 113.21 3ia0 h GLY 68 Ca -0.23 0.12 0.04 0.00 0.00 0.00 0.00 47.33 47.25 3ia0 h GLY 68 CO 1.06 -0.12 0.32 -0.11 0.00 0.00 0.00 176.54 177.69 3ia0 s PHE 69 N -5.17 -0.44 -0.08 5.60 -0.71 -1.03 -4.95 117.98 111.20 3ia0 s PHE 69 Ca -0.15 0.24 -0.00 0.00 -1.04 0.00 0.00 56.93 55.98 3ia0 s PHE 69 Cb 0.03 0.56 0.02 0.00 -1.21 0.00 0.00 43.02 42.43 3ia0 s PHE 69 CO 0.61 -0.76 -0.04 -1.17 -1.34 0.00 0.00 175.22 172.51 3ia0 s LEU 70 N -2.67 1.03 -0.38 -1.99 0.20 -1.26 -1.21 118.68 112.39 3ia0 s LEU 70 Ca 0.03 -0.18 0.03 0.00 0.69 0.00 0.00 54.13 54.70 3ia0 s LEU 70 Cb -0.01 -0.61 0.11 0.00 -0.43 0.00 0.00 46.19 45.25 3ia0 s LEU 70 CO -0.10 -0.12 0.11 -0.62 -0.29 0.00 0.00 176.35 175.33 3ia0 s ASP 71 N 1.55 4.80 0.00 3.68 3.68 0.70 -4.95 116.67 126.13 3ia0 s ASP 71 Ca -0.00 -2.28 0.26 0.00 2.13 0.00 0.00 52.55 52.66 3ia0 s ASP 71 Cb -0.13 -1.67 1.55 0.00 -1.45 0.00 0.00 42.92 41.22 3ia0 s ASP 71 CO -0.04 -0.39 1.91 -2.11 0.13 0.00 0.00 175.17 174.67 3ia0 n ARG 72 N 4.12 0.81 -0.09 4.34 1.85 -1.26 -0.50 116.66 125.93 3ia0 n ARG 72 Ca 0.03 0.00 -0.12 0.00 -1.00 0.00 0.00 57.85 56.76 3ia0 n ARG 72 Cb 0.40 -1.50 -0.04 0.00 -1.05 0.00 0.00 32.46 30.27 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 -1.01 0.31 0.16 2.89 3.01 -1.26 -3.34 117.46 118.23 3ia0 n PHE 73 Ca 0.19 0.14 0.04 0.00 1.01 0.00 0.00 57.45 58.83 3ia0 n PHE 73 Cb 0.09 -0.69 0.14 0.00 -0.01 0.00 0.00 39.48 39.01 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 -3.40 113.55 116.29 3ia0 h SER 74 Ca -0.14 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.18 3ia0 h SER 74 Cb 0.99 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.08 3ia0 h SER 74 CO -0.08 0.45 0.00 0.61 -0.87 0.00 0.00 176.83 176.94 3ia0 n GLY 75 N 0.88 0.75 3.83 -0.77 0.00 0.34 -4.64 105.19 105.59 3ia0 n GLY 75 Ca 0.01 -0.34 -0.34 0.00 0.00 0.00 0.00 46.02 45.35 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 3.35 -0.11 4.61 0.00 -0.96 -1.50 121.76 125.14 3ia0 s ALA 76 Ca 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 51.96 52.06 3ia0 s ALA 76 Cb 0.00 -2.83 0.05 0.00 0.00 0.00 0.00 23.12 20.34 3ia0 s ALA 76 CO 0.00 0.31 0.23 -1.17 0.00 0.00 0.00 175.76 175.14 3ia0 s LEU 77 N -2.47 -0.00 -0.16 0.00 2.96 -1.03 -0.21 118.68 117.76 3ia0 s LEU 77 Ca 0.49 0.51 0.01 0.00 -0.22 0.00 0.00 54.13 54.93 3ia0 s LEU 77 Cb -0.14 0.62 0.01 0.00 0.50 0.00 0.00 46.19 47.18 3ia0 s LEU 77 CO 0.19 -0.21 -0.20 -0.69 -1.32 0.00 0.00 176.35 174.12 3ia0 s VAL 78 N 2.00 2.20 0.35 1.68 1.01 -0.35 -2.43 120.40 124.86 3ia0 s VAL 78 Ca -0.02 -0.92 0.08 0.00 0.00 0.00 0.00 61.98 61.13 3ia0 s VAL 78 Cb -0.12 -1.91 -0.05 0.00 0.00 0.00 0.00 36.38 34.31 3ia0 s VAL 78 CO -0.08 0.54 0.07 0.27 0.00 0.00 0.00 175.10 175.90 3ia0 s ILE 79 N 1.03 2.67 0.20 2.22 -4.36 -0.81 0.80 121.20 122.95 3ia0 s ILE 79 Ca -0.02 -1.86 -0.09 0.00 -0.26 0.00 0.00 60.65 58.42 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 -0.06 -0.16 0.34 -0.72 0.24 0.00 0.00 174.94 174.58 3ia0 s TYR 80 N -2.51 0.50 -5.00 1.37 -0.85 -0.13 -0.74 117.35 109.99 3ia0 s TYR 80 Ca 0.36 -0.84 0.00 0.00 -0.52 0.00 0.00 57.07 56.08 3ia0 s TYR 80 Cb 0.00 -0.03 0.00 0.00 0.38 0.00 0.00 41.96 42.31 3ia0 s TYR 80 CO 0.21 -0.82 0.00 0.41 -1.52 0.00 0.00 175.55 173.82 3ia0 n GLY 81 N -0.30 0.32 3.72 5.49 0.00 -1.09 -1.53 105.19 111.81 3ia0 n GLY 81 Ca -0.04 -1.56 -0.33 0.00 0.00 0.00 0.00 46.02 44.10 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 3.99 0.27 1.61 1.04 -1.26 -0.71 113.70 114.63 3ia0 s SER 82 Ca 0.00 2.22 -0.01 0.00 0.48 0.00 0.00 55.95 58.64 3ia0 s SER 82 Cb 0.00 -2.57 0.46 0.00 0.10 0.00 0.00 66.02 64.01 3ia0 s SER 82 CO 0.00 -2.39 1.84 0.58 0.98 0.00 0.00 173.24 174.25 3ia0 h VAL 83 N -0.77 0.97 -0.24 5.02 2.07 -1.97 0.53 116.25 121.88 3ia0 h VAL 83 Ca -0.46 -0.34 -0.12 0.00 0.82 0.00 0.00 66.70 66.60 3ia0 h VAL 83 Cb 1.28 -0.12 -0.00 0.00 -1.52 0.00 0.00 31.29 30.93 3ia0 h VAL 83 CO 0.48 0.18 -0.30 1.23 0.02 0.00 0.00 177.57 179.18 3ia0 h GLY 84 N 1.00 0.68 0.87 2.17 0.00 -1.99 -0.99 103.07 104.82 3ia0 h GLY 84 Ca 0.45 -0.73 -0.02 0.00 0.00 0.00 0.00 47.33 47.03 3ia0 h GLY 84 CO -0.23 0.66 0.07 0.00 0.00 0.00 0.00 176.54 177.04 3ia0 h ALA 85 N 0.65 0.28 -0.77 3.60 0.00 -1.82 -1.83 119.26 119.36 3ia0 h ALA 85 Ca 0.03 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.76 3ia0 h ALA 85 Cb 0.88 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.55 3ia0 h ALA 85 CO 0.07 -0.10 0.31 0.28 0.00 0.00 0.00 179.25 179.81 3ia0 h VAL 86 N 0.17 1.26 -0.47 0.00 2.07 -0.91 -0.28 116.25 118.09 3ia0 h VAL 86 Ca 0.07 -0.81 -0.05 0.00 0.82 0.00 0.00 66.70 66.72 3ia0 h VAL 86 Cb 0.23 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.32 3ia0 h VAL 86 CO -0.00 0.33 0.08 -0.08 0.02 0.00 0.00 177.57 177.92 3ia0 h GLU 87 N 1.12 0.77 -0.08 1.57 4.81 -1.05 -1.25 114.58 120.48 3ia0 h GLU 87 Ca 0.26 -0.21 -0.02 0.00 -0.13 0.00 0.00 59.36 59.26 3ia0 h GLU 87 Cb 0.21 -0.09 -0.00 0.00 0.63 0.00 0.00 28.75 29.50 3ia0 h GLU 87 CO -0.02 0.78 -0.03 1.49 -0.73 0.00 0.00 179.01 180.50 3ia0 h GLU 88 N 0.64 0.16 -0.57 1.92 4.57 -1.15 -1.21 114.58 118.94 3ia0 h GLU 88 Ca 0.14 -0.07 0.11 0.00 -1.18 0.00 0.00 59.36 58.37 3ia0 h GLU 88 Cb 0.38 -0.01 -0.09 0.00 -0.16 0.00 0.00 28.75 28.88 3ia0 h GLU 88 CO 0.01 0.51 0.07 0.00 -1.18 0.00 0.00 179.01 178.42 3ia0 h ALA 89 N 0.64 0.62 0.40 2.92 0.00 -1.00 0.19 119.26 123.03 3ia0 h ALA 89 Ca 0.02 0.14 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 3ia0 h ALA 89 Cb 0.46 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.47 3ia0 h ALA 89 CO 0.01 -0.34 -0.19 -0.07 0.00 0.00 0.00 179.25 178.66 3ia0 h LEU 90 N 0.20 -0.45 -0.32 0.00 3.38 -1.15 -1.27 115.31 115.70 3ia0 h LEU 90 Ca 0.29 -0.01 0.07 0.00 0.09 0.00 0.00 57.88 58.31 3ia0 h LEU 90 Cb 0.44 0.12 -0.06 0.00 0.09 0.00 0.00 40.66 41.25 3ia0 h LEU 90 CO -0.42 -0.28 -0.09 -1.28 0.09 0.00 0.00 178.44 176.46 3ia0 h SER 91 N -0.58 -0.33 -0.64 -0.43 0.87 -0.63 -1.93 113.55 109.88 3ia0 h SER 91 Ca -0.05 0.10 -0.01 0.00 -1.23 0.00 0.00 61.79 60.60 3ia0 h SER 91 Cb 0.44 0.21 -0.03 0.00 -0.44 0.00 0.00 62.40 62.58 3ia0 h SER 91 CO 0.09 -0.12 0.38 1.56 -0.53 0.00 0.00 176.83 178.21 3ia0 h GLN 92 N -0.02 0.88 -0.63 2.24 1.08 -0.60 -2.88 115.11 115.18 3ia0 h GLN 92 Ca 0.16 -0.08 -0.08 0.00 -1.45 0.00 0.00 58.65 57.19 3ia0 h GLN 92 Cb 0.25 -0.18 -0.02 0.00 -0.05 0.00 0.00 27.48 27.48 3ia0 h GLN 92 CO -0.34 0.63 0.06 1.15 -0.95 0.00 0.00 178.83 179.38 3ia0 h THR 93 N 0.87 1.26 0.14 -0.54 2.02 -0.73 -0.06 112.91 115.87 3ia0 h THR 93 Ca 0.23 -1.08 -0.01 0.00 0.77 0.00 0.00 66.41 66.32 3ia0 h THR 93 Cb -0.01 0.73 0.00 0.00 -1.74 0.00 0.00 68.15 67.13 3ia0 h THR 93 CO -0.04 0.40 -0.07 0.58 0.37 0.00 0.00 175.52 176.76 3ia0 h VAL 94 N 0.98 0.94 -0.79 3.16 2.07 -1.30 -2.23 116.25 119.08 3ia0 h VAL 94 Ca 0.19 -0.31 -0.02 0.00 0.82 0.00 0.00 66.70 67.38 3ia0 h VAL 94 Cb 0.49 1.13 -0.04 0.00 -1.52 0.00 0.00 31.29 31.35 3ia0 h VAL 94 CO 0.02 0.07 0.42 0.77 0.02 0.00 0.00 177.57 178.88 3ia0 h SER 95 N -0.33 0.99 -0.46 0.57 4.64 -1.41 -2.44 113.55 115.10 3ia0 h SER 95 Ca -0.02 -0.09 -0.02 0.00 -0.47 0.00 0.00 61.79 61.19 3ia0 h SER 95 Cb 0.27 -0.25 -0.02 0.00 -0.31 0.00 0.00 62.40 62.08 3ia0 h SER 95 CO 0.03 0.81 0.23 1.23 -0.87 0.00 0.00 176.83 178.26 3ia0 h GLY 96 N 1.14 0.76 1.00 -0.77 0.00 -0.90 -0.22 103.07 104.09 3ia0 h GLY 96 Ca 0.28 -0.35 -0.16 0.00 0.00 0.00 0.00 47.33 47.09 3ia0 h GLY 96 CO -0.04 0.34 -0.53 1.41 0.00 0.00 0.00 176.54 177.72 3ia0 h LEU 97 N 0.71 0.78 -1.22 3.11 3.38 -0.95 0.13 115.31 121.25 3ia0 h LEU 97 Ca 0.18 -0.59 -0.08 0.00 0.09 0.00 0.00 57.88 57.48 3ia0 h LEU 97 Cb 0.10 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 3ia0 h LEU 97 CO -0.02 1.23 -0.37 1.23 0.09 0.00 0.00 178.44 180.60 3ia0 h GLY 98 N 0.36 0.04 0.05 0.83 0.00 -1.22 -0.46 103.07 102.67 3ia0 h GLY 98 Ca -0.02 -0.04 -0.00 0.00 0.00 0.00 0.00 47.33 47.28 3ia0 h GLY 98 CO 0.11 0.03 -0.02 -0.09 0.00 0.00 0.00 176.54 176.57 3ia0 h ARG 99 N 0.03 -0.06 -0.34 4.80 2.43 -0.93 -1.65 114.38 118.66 3ia0 h ARG 99 Ca 0.00 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.09 3ia0 h ARG 99 Cb 0.67 0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.22 3ia0 h ARG 99 CO 0.05 -0.04 -0.14 -0.07 -1.51 0.00 0.00 179.97 178.26 3ia0 h LEU 100 N -0.87 0.58 -0.85 3.80 3.38 -0.82 -3.34 115.31 117.20 3ia0 h LEU 100 Ca -0.01 -0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.80 3ia0 h LEU 100 Cb 0.05 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 40.64 3ia0 h LEU 100 CO 0.01 0.75 0.00 0.18 0.09 0.00 0.00 178.44 179.47 3ia0 n LEU 101 N -4.17 0.77 -3.71 1.67 4.77 -0.25 -5.02 117.00 111.05 3ia0 n LEU 101 Ca 0.01 -0.77 -0.23 0.00 -0.03 0.00 0.00 56.01 54.98 3ia0 n LEU 101 Cb 0.35 0.00 0.04 0.00 -2.33 0.00 0.00 43.42 41.48 3ia0 n LEU 101 CO 0.42 0.19 0.00 -3.20 -1.33 0.00 0.00 177.39 173.47 3ia0 n ASN 102 N -0.03 -2.26 -4.80 -1.43 5.15 -0.62 -4.92 115.26 106.35 3ia0 n ASN 102 Ca 0.00 -0.78 -0.32 0.00 -0.60 0.00 0.00 54.58 52.88 3ia0 n ASN 102 Cb 0.09 -4.17 0.04 0.00 -0.53 0.00 0.00 39.78 35.20 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 -3.55 2.98 -0.05 1.20 4.12 -1.12 -4.93 117.35 116.01 3ia0 s TYR 103 Ca 0.17 1.48 -0.30 0.00 0.02 0.00 0.00 57.07 58.44 3ia0 s TYR 103 Cb -0.08 -2.97 -0.03 0.00 -1.52 0.00 0.00 41.96 37.35 3ia0 s TYR 103 CO 0.80 -1.25 1.20 0.99 0.02 0.00 0.00 175.55 177.31 3ia0 s THR 104 N -2.72 4.24 0.52 -0.71 2.01 -0.69 -4.58 115.64 113.70 3ia0 s THR 104 Ca 0.61 1.57 0.07 0.00 0.31 0.00 0.00 61.69 64.25 3ia0 s THR 104 Cb -0.16 -4.01 0.04 0.00 0.01 0.00 0.00 72.50 68.38 3ia0 s THR 104 CO 0.46 0.01 0.48 -0.76 -0.69 0.00 0.00 174.62 174.12 3ia0 s LEU 105 N 2.14 2.94 0.00 4.42 1.02 -1.26 -0.55 118.68 127.39 3ia0 s LEU 105 Ca 0.56 -1.05 0.05 0.00 0.02 0.00 0.00 54.13 53.71 3ia0 s LEU 105 Cb -0.25 -1.47 -0.02 0.00 0.02 0.00 0.00 46.19 44.47 3ia0 s LEU 105 CO 0.22 -1.05 0.18 0.00 0.02 0.00 0.00 176.35 175.72 3ia0 s GLU 107 N -3.36 3.99 0.31 0.00 0.41 -1.26 -5.01 118.70 113.77 3ia0 s GLU 107 Ca 0.25 0.52 -0.27 0.00 -0.41 0.00 0.00 54.97 55.06 3ia0 s GLU 107 Cb 0.01 -2.80 -0.09 0.00 -1.78 0.00 0.00 34.13 29.46 3ia0 s GLU 107 CO 0.18 0.39 0.99 1.41 -0.49 0.00 0.00 175.26 177.74 3ia0 s MET 108 N -2.27 4.58 0.18 1.61 -2.45 -1.26 -4.31 119.30 115.39 3ia0 s MET 108 Ca 0.43 1.47 0.04 0.00 -1.25 0.00 0.00 55.69 56.38 3ia0 s MET 108 Cb -0.14 -2.92 -0.05 0.00 1.25 0.00 0.00 34.83 32.97 3ia0 s MET 108 CO 0.20 0.25 -0.05 0.95 1.05 0.00 0.00 175.02 177.41 3ia0 s THR 109 N -1.45 1.09 -0.03 10.11 -4.23 -0.56 -5.03 115.64 115.53 3ia0 s THR 109 Ca 0.49 -2.05 -0.14 0.00 -1.18 0.00 0.00 61.69 58.81 3ia0 s THR 109 Cb -0.23 -2.08 0.02 0.00 1.34 0.00 0.00 72.50 71.56 3ia0 s THR 109 CO 0.29 -0.55 0.30 -1.59 -0.54 0.00 0.00 174.62 172.53 3ia0 s LYS 110 N -3.80 0.60 -0.10 3.99 0.00 -1.26 0.39 119.74 119.56 3ia0 s LYS 110 Ca 0.22 -0.08 0.02 0.00 0.00 0.00 0.00 55.97 56.14 3ia0 s LYS 110 Cb 0.04 0.27 0.01 0.00 0.00 0.00 0.00 37.83 38.15 3ia0 s LYS 110 CO 0.04 -0.15 -0.16 -1.12 0.00 0.00 0.00 175.35 173.96 3ia0 s SER 111 N -1.04 2.41 0.09 0.03 0.01 0.87 -4.93 113.70 111.15 3ia0 s SER 111 Ca -0.11 -0.42 0.05 0.00 1.31 0.00 0.00 55.95 56.78 3ia0 s SER 111 Cb -0.05 -1.09 -0.03 0.00 0.21 0.00 0.00 66.02 65.06 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 2.35 0.00 2.44 1.43 -1.26 -2.20 118.68 122.26 3ia0 s LEU 112 Ca -0.10 -0.73 0.00 0.00 -1.03 0.00 0.00 54.13 52.27 3ia0 s LEU 112 Cb -0.16 -0.48 0.00 0.00 0.03 0.00 0.00 46.19 45.58 3ia0 s LEU 112 CO 0.01 -0.14 0.00 -0.62 0.23 0.00 0.00 176.35 175.83