#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i3r s LYS 2 N 0.00 2.68 -1.11 0.38 2.20 -1.26 -5.00 119.74 117.64 1i3r s LYS 2 Ca 0.00 -3.08 -0.08 0.00 -0.36 0.00 0.00 55.97 52.44 1i3r s LYS 2 Cb 0.00 -3.64 0.28 0.00 -1.51 0.00 0.00 37.83 32.96 1i3r s LYS 2 CO 0.00 -1.23 1.13 0.39 -0.36 0.00 0.00 175.35 175.28 1i3r n GLU 3 N 2.51 3.58 -3.90 4.03 -0.58 -1.26 -5.00 120.64 120.03 1i3r n GLU 3 Ca 0.16 -4.47 -0.35 0.00 -0.42 0.00 0.00 57.16 52.08 1i3r n GLU 3 Cb 0.36 -2.54 -0.09 0.00 -0.57 0.00 0.00 31.44 28.59 1i3r n GLU 3 CO 0.00 0.00 0.00 -1.21 -0.48 0.00 0.00 177.13 175.44 1i3r s GLU 4 N -1.42 4.04 0.13 3.49 2.02 -1.26 -5.08 118.70 120.61 1i3r s GLU 4 Ca 0.31 -0.30 -0.06 0.00 0.02 0.00 0.00 54.97 54.93 1i3r s GLU 4 Cb -0.09 -3.30 -0.02 0.00 0.10 0.00 0.00 34.13 30.83 1i3r s GLU 4 CO -0.07 0.26 0.19 -1.01 0.02 0.00 0.00 175.26 174.65 1i3r s HIS 5 N 0.43 0.46 -0.03 1.61 3.76 -1.26 -5.11 115.29 115.15 1i3r s HIS 5 Ca 0.05 -0.85 0.02 0.00 -0.15 0.00 0.00 55.06 54.12 1i3r s HIS 5 Cb -0.12 -0.18 0.01 0.00 1.11 0.00 0.00 32.58 33.40 1i3r s HIS 5 CO -0.00 -0.61 -0.07 0.99 -0.85 0.00 0.00 174.74 174.20 1i3r s THR 6 N -3.96 0.66 -0.06 1.30 2.01 -1.26 -5.02 115.64 109.31 1i3r s THR 6 Ca 0.15 -0.27 0.04 0.00 0.31 0.00 0.00 61.69 61.92 1i3r s THR 6 Cb 0.05 -0.61 -0.00 0.00 0.01 0.00 0.00 72.50 71.94 1i3r s THR 6 CO -0.03 0.22 -0.21 -0.63 -0.69 0.00 0.00 174.62 173.29 1i3r s ILE 7 N 0.36 1.74 -0.03 1.82 1.01 -1.26 -1.09 121.20 123.75 1i3r s ILE 7 Ca -0.05 -0.87 0.03 0.00 0.00 0.00 0.00 60.65 59.76 1i3r s ILE 7 Cb -0.09 -1.49 -0.00 0.00 0.01 0.00 0.00 42.46 40.88 1i3r s ILE 7 CO 0.00 0.49 -0.11 -0.63 0.00 0.00 0.00 174.94 174.69 1i3r s ILE 8 N 0.14 0.93 -0.30 2.92 1.01 0.01 -4.94 121.20 120.97 1i3r s ILE 8 Ca -0.09 -0.45 -0.08 0.00 0.00 0.00 0.00 60.65 60.02 1i3r s ILE 8 Cb -0.14 -0.81 -0.00 0.00 0.01 0.00 0.00 42.46 41.51 1i3r s ILE 8 CO 0.05 0.28 0.11 -1.58 0.00 0.00 0.00 174.94 173.80 1i3r s GLN 9 N 0.08 3.24 -0.10 2.79 0.74 -1.26 -0.02 119.66 125.12 1i3r s GLN 9 Ca -0.02 -0.77 0.03 0.00 0.05 0.00 0.00 55.36 54.65 1i3r s GLN 9 Cb -0.08 -3.45 -0.01 0.00 1.10 0.00 0.00 33.01 30.57 1i3r s GLN 9 CO 0.01 -0.41 -0.20 0.00 -0.55 0.00 0.00 175.29 174.13 1i3r s ALA 10 N 1.56 2.33 -0.01 1.58 0.00 0.13 -4.98 121.76 122.37 1i3r s ALA 10 Ca 0.04 -0.95 -0.12 0.00 0.00 0.00 0.00 51.96 50.93 1i3r s ALA 10 Cb -0.17 -0.93 0.01 0.00 0.00 0.00 0.00 23.12 22.03 1i3r s ALA 10 CO 0.04 0.30 0.24 1.14 0.00 0.00 0.00 175.76 177.48 1i3r s GLN 11 N 0.25 0.60 0.18 0.00 -2.07 -1.26 -1.01 119.66 116.34 1i3r s GLN 11 Ca -0.14 -0.28 -0.18 0.00 -1.82 0.00 0.00 55.36 52.95 1i3r s GLN 11 Cb -0.17 0.26 0.03 0.00 -1.09 0.00 0.00 33.01 32.05 1i3r s GLN 11 CO 0.07 -0.16 0.50 -0.59 -1.32 0.00 0.00 175.29 173.80 1i3r s PHE 12 N -1.38 -0.16 -0.02 9.60 -0.12 -0.85 -5.00 117.98 120.05 1i3r s PHE 12 Ca -0.14 -0.17 0.01 0.00 -0.05 0.00 0.00 56.93 56.58 1i3r s PHE 12 Cb -0.06 0.38 0.01 0.00 -0.63 0.00 0.00 43.02 42.72 1i3r s PHE 12 CO 0.03 -0.87 -0.02 -0.47 -0.05 0.00 0.00 175.22 173.84 1i3r s TYR 13 N -3.85 0.32 -0.02 3.49 5.04 -1.26 -2.28 117.35 118.79 1i3r s TYR 13 Ca 0.08 -0.03 0.05 0.00 -2.44 0.00 0.00 57.07 54.72 1i3r s TYR 13 Cb -0.00 -0.32 -0.01 0.00 0.35 0.00 0.00 41.96 41.98 1i3r s TYR 13 CO -0.05 -0.07 -0.16 -1.17 -1.34 0.00 0.00 175.55 172.75 1i3r s LEU 14 N 0.51 1.99 0.15 6.97 2.96 0.52 -4.97 118.68 126.81 1i3r s LEU 14 Ca -0.05 -0.31 0.09 0.00 -0.22 0.00 0.00 54.13 53.65 1i3r s LEU 14 Cb -0.08 -0.87 -0.04 0.00 0.50 0.00 0.00 46.19 45.70 1i3r s LEU 14 CO -0.01 0.19 -0.21 -0.76 -1.32 0.00 0.00 176.35 174.24 1i3r s LEU 15 N -0.26 2.39 0.00 -0.68 1.43 -1.26 -0.61 118.68 119.68 1i3r s LEU 15 Ca 0.04 -0.80 0.31 0.00 -1.03 0.00 0.00 54.13 52.64 1i3r s LEU 15 Cb -0.08 -0.96 1.69 0.00 0.03 0.00 0.00 46.19 46.88 1i3r s LEU 15 CO 0.00 0.05 2.12 -0.81 0.23 0.00 0.00 176.35 177.94 1i3r n PRO 16 N 0.57 0.80 0.24 1.29 -0.04 -1.26 -4.89 135.00 131.71 1i3r n PRO 16 Ca -0.15 -0.05 0.17 0.00 -0.04 0.00 0.00 63.50 63.42 1i3r n PRO 16 Cb 0.55 -1.50 0.85 0.00 -0.04 0.00 0.00 33.50 33.36 1i3r n PRO 16 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1i3r h ASP 17 N 0.13 0.00 -6.02 3.54 5.19 -2.03 -3.46 116.42 113.77 1i3r h ASP 17 Ca 0.00 0.00 -0.43 0.00 -0.62 0.00 0.00 57.03 55.98 1i3r h ASP 17 Cb 0.15 0.00 0.07 0.00 0.18 0.00 0.00 39.33 39.73 1i3r h ASP 17 CO 0.00 0.00 -0.72 0.29 -3.12 0.00 0.00 179.24 175.69 1i3r n LYS 18 N -2.67 -6.90 -3.96 3.56 5.02 0.22 -4.99 118.16 108.44 1i3r n LYS 18 Ca -0.01 0.73 -0.33 0.00 -2.02 0.00 0.00 58.31 56.68 1i3r n LYS 18 Cb 0.10 -5.71 -0.05 0.00 -0.02 0.00 0.00 35.03 29.34 1i3r n LYS 18 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1i3r s ARG 19 N -6.39 3.31 -0.12 1.97 1.81 -0.98 -4.92 118.95 113.65 1i3r s ARG 19 Ca 0.58 -0.41 -0.12 0.00 -1.72 0.00 0.00 55.73 54.06 1i3r s ARG 19 Cb -0.27 -3.01 0.03 0.00 -0.45 0.00 0.00 34.95 31.26 1i3r s ARG 19 CO 0.77 0.65 0.34 0.20 -0.68 0.00 0.00 175.30 176.58 1i3r s GLY 20 N -2.03 -0.25 0.04 -3.53 0.00 -1.26 -0.35 107.32 99.93 1i3r s GLY 20 Ca 0.28 0.90 -0.03 0.00 0.00 0.00 0.00 44.72 45.87 1i3r s GLY 20 CO 0.20 0.75 0.03 -0.54 0.00 0.00 0.00 173.10 173.54 1i3r s GLU 21 N 0.01 0.53 -0.03 2.90 2.02 -0.96 -4.22 118.70 118.94 1i3r s GLU 21 Ca -0.02 -0.86 -0.01 0.00 0.02 0.00 0.00 54.97 54.10 1i3r s GLU 21 Cb -0.03 0.20 0.03 0.00 0.10 0.00 0.00 34.13 34.43 1i3r s GLU 21 CO 0.01 -0.11 0.07 0.12 0.02 0.00 0.00 175.26 175.36 1i3r s PHE 22 N -2.75 -0.03 0.13 1.61 5.36 -1.25 -2.00 117.98 119.04 1i3r s PHE 22 Ca -0.04 0.24 -0.17 0.00 -0.96 0.00 0.00 56.93 55.99 1i3r s PHE 22 Cb -0.00 -0.18 0.04 0.00 -0.34 0.00 0.00 43.02 42.54 1i3r s PHE 22 CO -0.05 -0.11 0.44 0.00 -1.46 0.00 0.00 175.22 174.04 1i3r s MET 23 N 1.04 1.11 -0.01 10.12 0.23 -0.18 -0.31 119.30 131.29 1i3r s MET 23 Ca -0.08 -0.65 0.04 0.00 -1.03 0.00 0.00 55.69 53.96 1i3r s MET 23 Cb -0.12 0.49 -0.03 0.00 -1.53 0.00 0.00 34.83 33.64 1i3r s MET 23 CO -0.04 -0.44 -0.10 -0.06 -2.03 0.00 0.00 175.02 172.35 1i3r s PHE 24 N -3.76 2.80 0.02 3.16 0.40 -0.50 -0.69 117.98 119.41 1i3r s PHE 24 Ca 0.02 -0.09 0.06 0.00 -0.60 0.00 0.00 56.93 56.32 1i3r s PHE 24 Cb 0.01 -1.60 -0.02 0.00 0.51 0.00 0.00 43.02 41.92 1i3r s PHE 24 CO -0.12 0.31 -0.17 0.34 0.70 0.00 0.00 175.22 176.28 1i3r s ASP 25 N -1.21 1.98 -0.20 1.36 -1.08 0.97 -1.42 116.67 117.07 1i3r s ASP 25 Ca 0.15 -0.42 -0.01 0.00 -0.52 0.00 0.00 52.55 51.76 1i3r s ASP 25 Cb -0.11 -0.17 0.06 0.00 -1.46 0.00 0.00 42.92 41.23 1i3r s ASP 25 CO 0.05 0.13 -0.02 0.12 0.52 0.00 0.00 175.17 175.97 1i3r s PHE 26 N -0.66 1.72 -1.25 -5.34 5.36 0.20 -0.81 117.98 117.20 1i3r s PHE 26 Ca 0.05 -1.26 -0.01 0.00 -0.96 0.00 0.00 56.93 54.74 1i3r s PHE 26 Cb -0.07 -1.31 0.01 0.00 -0.34 0.00 0.00 43.02 41.30 1i3r s PHE 26 CO 0.01 -0.67 0.09 -0.25 -1.46 0.00 0.00 175.22 172.93 1i3r n ASP 27 N 4.86 -4.41 0.00 6.13 8.00 -0.25 -1.33 116.55 129.55 1i3r n ASP 27 Ca -0.11 0.07 0.00 0.00 0.71 0.00 0.00 54.79 55.46 1i3r n ASP 27 Cb 0.46 -3.71 0.00 0.00 -0.02 0.00 0.00 41.12 37.85 1i3r n ASP 27 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1i3r n GLY 28 N -0.93 0.37 3.51 0.44 0.00 -1.26 -5.04 105.19 102.29 1i3r n GLY 28 Ca -0.15 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.56 1i3r n GLY 28 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1i3r s ASP 29 N -2.55 4.08 0.04 1.61 1.01 -0.44 -5.04 116.67 115.38 1i3r s ASP 29 Ca 0.00 -0.40 -0.30 0.00 0.71 0.00 0.00 52.55 52.56 1i3r s ASP 29 Cb 0.00 -0.72 -0.04 0.00 1.01 0.00 0.00 42.92 43.17 1i3r s ASP 29 CO 0.00 0.23 1.01 -0.70 0.21 0.00 0.00 175.17 175.91 1i3r s GLU 30 N -1.76 4.57 -0.19 8.23 2.12 -1.26 0.61 118.70 131.02 1i3r s GLU 30 Ca 0.17 1.48 -0.20 0.00 0.36 0.00 0.00 54.97 56.79 1i3r s GLU 30 Cb -0.11 -3.42 -0.16 0.00 0.26 0.00 0.00 34.13 30.70 1i3r s GLU 30 CO 0.09 -0.02 0.19 0.82 -0.54 0.00 0.00 175.26 175.80 1i3r h ILE 31 N 4.57 0.81 -2.62 -3.70 2.04 -1.59 -3.41 117.51 113.61 1i3r h ILE 31 Ca -0.42 -1.96 0.13 0.00 1.00 0.00 0.00 64.86 63.62 1i3r h ILE 31 Cb 1.22 1.88 -0.07 0.00 -0.74 0.00 0.00 36.82 39.11 1i3r h ILE 31 CO 0.75 0.27 0.38 0.72 0.00 0.00 0.00 178.15 180.27 1i3r s PHE 32 N -2.31 -0.16 0.22 1.37 -0.71 -1.25 -1.14 117.98 114.01 1i3r s PHE 32 Ca -0.25 -0.21 -0.07 0.00 -1.04 0.00 0.00 56.93 55.36 1i3r s PHE 32 Cb 0.04 0.67 -0.02 0.00 -1.21 0.00 0.00 43.02 42.50 1i3r s PHE 32 CO 0.52 -1.00 0.30 -3.38 -1.34 0.00 0.00 175.22 170.32 1i3r s HIS 33 N -3.55 0.75 -0.10 3.49 -3.43 -0.97 -1.41 115.29 110.08 1i3r s HIS 33 Ca 0.12 -1.04 0.03 0.00 -0.80 0.00 0.00 55.06 53.37 1i3r s HIS 33 Cb -0.03 -0.18 0.01 0.00 -1.43 0.00 0.00 32.58 30.94 1i3r s HIS 33 CO 0.04 -0.81 -0.20 0.08 -2.00 0.00 0.00 174.74 171.85 1i3r s VAL 34 N -4.08 1.74 -0.51 -5.38 1.01 0.58 -1.66 120.40 112.09 1i3r s VAL 34 Ca 0.30 -0.82 -0.28 0.00 0.00 0.00 0.00 61.98 61.18 1i3r s VAL 34 Cb 0.03 -1.53 0.00 0.00 0.00 0.00 0.00 36.38 34.88 1i3r s VAL 34 CO 0.10 0.49 1.53 -1.81 0.00 0.00 0.00 175.10 175.41 1i3r s ASP 35 N 0.55 6.02 0.40 3.32 1.11 -1.20 -3.94 116.67 122.93 1i3r s ASP 35 Ca -0.15 0.54 0.27 0.00 0.18 0.00 0.00 52.55 53.38 1i3r s ASP 35 Cb -0.17 -2.54 1.45 0.00 1.07 0.00 0.00 42.92 42.73 1i3r s ASP 35 CO 0.05 -1.75 1.83 0.16 1.18 0.00 0.00 175.17 176.64 1i3r h ILE 36 N 6.52 0.00 0.03 0.77 3.07 -1.94 0.35 117.51 126.31 1i3r h ILE 36 Ca -0.28 -0.02 -0.20 0.00 1.55 0.00 0.00 64.86 65.91 1i3r h ILE 36 Cb 1.11 0.63 -0.02 0.00 -0.27 0.00 0.00 36.82 38.27 1i3r h ILE 36 CO 1.15 0.00 -1.10 -0.33 -1.05 0.00 0.00 178.15 176.82 1i3r h GLU 37 N 0.00 0.06 -0.00 0.16 4.39 -1.89 -3.40 114.58 113.90 1i3r h GLU 37 Ca 0.00 -0.10 0.00 0.00 0.34 0.00 0.00 59.36 59.60 1i3r h GLU 37 Cb 0.02 0.04 0.00 0.00 -0.10 0.00 0.00 28.75 28.71 1i3r h GLU 37 CO 0.00 1.05 -0.70 1.17 -1.16 0.00 0.00 179.01 179.37 1i3r n LYS 38 N -4.32 0.13 -3.77 2.33 4.81 -0.90 -4.98 118.16 111.46 1i3r n LYS 38 Ca -0.27 -0.10 -0.25 0.00 -0.87 0.00 0.00 58.31 56.83 1i3r n LYS 38 Cb 0.70 -1.50 0.04 0.00 0.02 0.00 0.00 35.03 34.29 1i3r n LYS 38 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1i3r n SER 39 N -1.35 -3.19 -3.94 3.14 2.88 0.12 -4.97 113.62 106.30 1i3r n SER 39 Ca 0.06 -0.77 -0.21 0.00 -1.33 0.00 0.00 58.87 56.62 1i3r n SER 39 Cb 0.34 -4.12 -0.16 0.00 -0.75 0.00 0.00 64.21 59.52 1i3r n SER 39 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1i3r s GLU 40 N -6.25 1.00 0.02 -1.46 2.12 -1.26 -4.82 118.70 108.05 1i3r s GLU 40 Ca 0.33 -0.21 -0.30 0.00 0.36 0.00 0.00 54.97 55.15 1i3r s GLU 40 Cb -0.16 -0.93 -0.05 0.00 0.26 0.00 0.00 34.13 33.25 1i3r s GLU 40 CO 0.81 -0.01 1.23 0.99 -0.54 0.00 0.00 175.26 177.73 1i3r s THR 41 N 0.66 4.05 -0.26 -1.70 2.01 -1.26 -3.21 115.64 115.94 1i3r s THR 41 Ca -0.10 1.45 -0.00 0.00 0.31 0.00 0.00 61.69 63.34 1i3r s THR 41 Cb -0.13 -3.93 0.04 0.00 0.01 0.00 0.00 72.50 68.49 1i3r s THR 41 CO 0.01 0.06 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.30 1i3r s ILE 42 N 1.57 2.62 0.11 1.82 -1.09 -0.67 -5.00 121.20 120.56 1i3r s ILE 42 Ca 0.59 -1.27 -0.30 0.00 -2.23 0.00 0.00 60.65 57.43 1i3r s ILE 42 Cb -0.28 -2.41 -0.06 0.00 -1.58 0.00 0.00 42.46 38.13 1i3r s ILE 42 CO 0.27 0.10 1.00 0.26 -1.23 0.00 0.00 174.94 175.33 1i3r s TRP 43 N 1.24 3.75 0.27 3.97 0.52 -1.26 -2.29 118.94 125.13 1i3r s TRP 43 Ca -0.03 1.74 -0.02 0.00 0.02 0.00 0.00 56.10 57.80 1i3r s TRP 43 Cb -0.18 -3.12 0.42 0.00 -1.15 0.00 0.00 33.47 29.45 1i3r s TRP 43 CO -0.05 -0.02 1.88 -0.09 0.02 0.00 0.00 176.95 178.69 1i3r h ARG 44 N 5.63 1.13 -4.43 4.98 9.65 -1.37 -3.39 114.38 126.59 1i3r h ARG 44 Ca -0.43 -0.07 -0.55 0.00 -1.10 0.00 0.00 59.98 57.84 1i3r h ARG 44 Cb 1.21 -0.25 -0.36 0.00 -1.39 0.00 0.00 29.97 29.18 1i3r h ARG 44 CO 0.73 0.75 -0.81 -0.51 2.80 0.00 0.00 179.97 182.92 1i3r s LEU 45 N -10.18 1.43 0.25 3.80 1.43 -1.26 -5.05 118.68 109.09 1i3r s LEU 45 Ca -0.12 -0.35 -0.12 0.00 -1.03 0.00 0.00 54.13 52.50 1i3r s LEU 45 Cb 0.20 -0.93 0.34 0.00 0.03 0.00 0.00 46.19 45.83 1i3r s LEU 45 CO 0.81 -0.06 1.49 1.21 0.23 0.00 0.00 176.35 180.03 1i3r n GLU 46 N 4.60 -0.15 -0.25 1.70 2.13 -1.26 -0.91 120.64 126.50 1i3r n GLU 46 Ca -0.16 1.49 0.31 0.00 0.66 0.00 0.00 57.16 59.45 1i3r n GLU 46 Cb 0.50 -2.21 0.72 0.00 0.27 0.00 0.00 31.44 30.72 1i3r n GLU 46 CO 0.00 0.00 0.00 1.05 -0.41 0.00 0.00 177.13 177.77 1i3r h GLU 47 N 0.00 0.03 -0.72 5.31 4.11 -1.96 -2.17 114.58 119.18 1i3r h GLU 47 Ca 0.40 -0.00 0.10 0.00 0.07 0.00 0.00 59.36 59.92 1i3r h GLU 47 Cb 0.64 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.83 1i3r h GLU 47 CO -0.97 0.02 0.48 0.74 0.07 0.00 0.00 179.01 179.35 1i3r h PHE 48 N 0.03 0.65 0.00 2.06 0.04 -1.44 -2.59 116.94 115.70 1i3r h PHE 48 Ca 0.49 0.02 0.00 0.00 2.80 0.00 0.00 57.97 61.28 1i3r h PHE 48 Cb 1.91 -0.21 0.00 0.00 2.20 0.00 0.00 35.95 39.85 1i3r h PHE 48 CO -0.00 0.30 0.00 0.00 -0.60 0.00 0.00 178.31 178.01 1i3r h ALA 49 N 1.64 1.00 0.00 2.45 0.00 -1.57 -1.86 119.26 120.91 1i3r h ALA 49 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.24 1i3r h ALA 49 Cb 0.49 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1i3r h ALA 49 CO -0.12 0.00 -0.24 0.87 0.00 0.00 0.00 179.25 179.77 1i3r h LYS 50 N 0.00 0.00 -0.01 0.00 1.79 -1.68 -3.31 116.57 113.36 1i3r h LYS 50 Ca 0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1i3r h LYS 50 Cb 0.06 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.71 1i3r h LYS 50 CO 0.00 0.00 -0.24 1.19 -1.08 0.00 0.00 179.45 179.32 1i3r n PHE 51 N -2.71 0.00 -3.69 -1.35 3.72 -0.71 -5.04 117.46 107.68 1i3r n PHE 51 Ca 0.04 0.00 -0.04 0.00 -0.05 0.00 0.00 57.45 57.40 1i3r n PHE 51 Cb 0.50 0.00 -0.01 0.00 -0.94 0.00 0.00 39.48 39.02 1i3r n PHE 51 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1i3r s ALA 52 N -1.78 -1.77 0.09 4.37 0.00 -1.17 -5.15 121.76 116.35 1i3r s ALA 52 Ca 0.16 0.38 -0.05 0.00 0.00 0.00 0.00 51.96 52.46 1i3r s ALA 52 Cb 0.14 0.55 -0.02 0.00 0.00 0.00 0.00 23.12 23.78 1i3r s ALA 52 CO 0.35 -0.97 0.10 -1.54 0.00 0.00 0.00 175.76 173.70 1i3r s SER 53 N -2.85 0.27 -0.20 0.00 1.04 -1.26 -4.59 113.70 106.11 1i3r s SER 53 Ca 0.11 -0.91 -0.11 0.00 0.48 0.00 0.00 55.95 55.52 1i3r s SER 53 Cb -0.00 0.30 0.07 0.00 0.10 0.00 0.00 66.02 66.48 1i3r s SER 53 CO -0.01 -0.71 0.49 0.12 0.98 0.00 0.00 173.24 174.11 1i3r s PHE 54 N -3.93 -0.75 -0.47 5.02 5.36 -1.26 -5.11 117.98 116.84 1i3r s PHE 54 Ca 0.11 1.54 -0.29 0.00 -0.96 0.00 0.00 56.93 57.33 1i3r s PHE 54 Cb 0.06 0.38 0.03 0.00 -0.34 0.00 0.00 43.02 43.14 1i3r s PHE 54 CO -0.07 -0.41 1.19 -2.00 -1.46 0.00 0.00 175.22 172.48 1i3r s GLU 55 N 1.55 3.70 0.59 10.12 2.12 -1.26 -4.79 118.70 130.73 1i3r s GLU 55 Ca -0.09 0.63 0.29 0.00 0.36 0.00 0.00 54.97 56.16 1i3r s GLU 55 Cb -0.08 -3.93 1.64 0.00 0.26 0.00 0.00 34.13 32.02 1i3r s GLU 55 CO -0.15 -1.42 2.06 0.00 -0.54 0.00 0.00 175.26 175.21 1i3r h ALA 56 N 9.49 1.83 0.00 6.30 0.00 -1.95 -1.12 119.26 133.81 1i3r h ALA 56 Ca -0.24 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.65 1i3r h ALA 56 Cb 1.07 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.87 1i3r h ALA 56 CO 1.12 -0.36 -0.06 1.96 0.00 0.00 0.00 179.25 181.90 1i3r h GLN 57 N 0.00 0.00 -0.24 0.00 1.08 -1.90 -1.85 115.11 112.21 1i3r h GLN 57 Ca 0.10 0.00 -0.08 0.00 -1.45 0.00 0.00 58.65 57.23 1i3r h GLN 57 Cb 0.61 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.03 1i3r h GLN 57 CO -0.00 0.06 -0.15 0.78 -0.95 0.00 0.00 178.83 178.58 1i3r h GLY 58 N 0.60 0.56 1.00 3.46 0.00 -1.61 -0.76 103.07 106.32 1i3r h GLY 58 Ca -0.00 -0.53 0.00 0.00 0.00 0.00 0.00 47.33 46.81 1i3r h GLY 58 CO 0.01 0.48 0.21 0.00 0.00 0.00 0.00 176.54 177.24 1i3r h ALA 59 N 0.70 0.42 -0.51 3.60 0.00 -1.49 -0.97 119.26 121.00 1i3r h ALA 59 Ca 0.05 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 1i3r h ALA 59 Cb 0.66 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 1i3r h ALA 59 CO 0.04 -0.11 0.17 -0.07 0.00 0.00 0.00 179.25 179.27 1i3r h LEU 60 N 0.44 0.70 -0.36 0.00 3.38 -1.28 0.19 115.31 118.38 1i3r h LEU 60 Ca 0.12 -0.10 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 1i3r h LEU 60 Cb -0.04 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.52 1i3r h LEU 60 CO -0.03 0.66 0.05 0.00 0.09 0.00 0.00 178.44 179.21 1i3r h ALA 61 N 1.44 0.47 -0.40 1.53 0.00 -0.80 -2.03 119.26 119.48 1i3r h ALA 61 Ca 0.17 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1i3r h ALA 61 Cb 0.21 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 1i3r h ALA 61 CO -0.01 0.19 0.19 -0.91 0.00 0.00 0.00 179.25 178.70 1i3r h ASN 62 N 0.43 0.53 -0.39 0.00 4.21 -0.59 -2.36 115.58 117.41 1i3r h ASN 62 Ca 0.11 -0.13 0.03 0.00 1.21 0.00 0.00 56.30 57.52 1i3r h ASN 62 Cb 0.37 -0.14 -0.03 0.00 -1.12 0.00 0.00 38.32 37.40 1i3r h ASN 62 CO 0.01 0.51 0.18 0.40 -1.29 0.00 0.00 177.43 177.25 1i3r h ILE 63 N 0.51 0.96 -0.96 2.81 1.08 -0.89 -0.73 117.51 120.29 1i3r h ILE 63 Ca 0.14 -0.13 0.16 0.00 -0.39 0.00 0.00 64.86 64.64 1i3r h ILE 63 Cb 0.13 0.55 -0.10 0.00 -3.07 0.00 0.00 36.82 34.33 1i3r h ILE 63 CO -0.02 0.07 0.56 0.00 -0.69 0.00 0.00 178.15 178.07 1i3r h ALA 64 N 1.21 1.52 -0.76 1.87 0.00 -1.07 0.35 119.26 122.40 1i3r h ALA 64 Ca 0.17 0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.10 1i3r h ALA 64 Cb 0.09 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 1i3r h ALA 64 CO -0.13 -0.01 0.26 0.28 0.00 0.00 0.00 179.25 179.65 1i3r h VAL 65 N 0.76 1.26 -0.32 0.00 2.07 -0.65 -1.06 116.25 118.31 1i3r h VAL 65 Ca 0.53 -0.87 -0.08 0.00 0.82 0.00 0.00 66.70 67.10 1i3r h VAL 65 Cb 0.75 0.40 -0.02 0.00 -1.52 0.00 0.00 31.29 30.90 1i3r h VAL 65 CO -0.36 0.35 -0.12 0.78 0.02 0.00 0.00 177.57 178.24 1i3r h ASN 66 N 1.12 0.54 -0.40 0.57 -0.26 0.49 -0.36 115.58 117.28 1i3r h ASN 66 Ca 0.25 -0.14 -0.05 0.00 -0.56 0.00 0.00 56.30 55.79 1i3r h ASN 66 Cb 0.27 -0.14 -0.02 0.00 -1.06 0.00 0.00 38.32 37.37 1i3r h ASN 66 CO -0.01 0.69 0.05 0.50 -1.06 0.00 0.00 177.43 177.60 1i3r h LYS 67 N 0.51 0.67 -0.16 0.81 3.64 0.10 0.60 116.57 122.74 1i3r h LYS 67 Ca 0.09 -0.19 -0.02 0.00 -1.27 0.00 0.00 60.65 59.26 1i3r h LYS 67 Cb 0.51 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.25 1i3r h LYS 67 CO 0.03 0.73 0.01 0.00 -2.27 0.00 0.00 179.45 177.96 1i3r h ALA 68 N 0.91 0.22 -0.40 5.00 0.00 -0.89 -2.87 119.26 121.24 1i3r h ALA 68 Ca 0.12 -0.18 0.02 0.00 0.00 0.00 0.00 54.91 54.87 1i3r h ALA 68 Cb 0.40 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.11 1i3r h ALA 68 CO 0.01 -0.10 0.26 -0.91 0.00 0.00 0.00 179.25 178.52 1i3r h ASN 69 N 0.05 0.40 -0.48 0.00 2.35 -0.97 -2.29 115.58 114.64 1i3r h ASN 69 Ca 0.05 -0.01 -0.00 0.00 -0.55 0.00 0.00 56.30 55.79 1i3r h ASN 69 Cb 0.34 -0.10 -0.02 0.00 0.05 0.00 0.00 38.32 38.59 1i3r h ASN 69 CO 0.01 0.29 0.30 0.25 -1.65 0.00 0.00 177.43 176.62 1i3r h LEU 70 N 0.47 0.57 -1.26 1.61 5.85 -0.65 -0.06 115.31 121.85 1i3r h LEU 70 Ca 0.15 -0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.83 1i3r h LEU 70 Cb 0.04 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 40.89 1i3r h LEU 70 CO -0.04 0.44 0.45 0.44 -0.34 0.00 0.00 178.44 179.39 1i3r h ASP 71 N 0.64 0.83 -0.40 1.25 3.32 -1.35 0.11 116.42 120.82 1i3r h ASP 71 Ca 0.17 -0.03 -0.06 0.00 0.02 0.00 0.00 57.03 57.13 1i3r h ASP 71 Cb -0.03 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.30 1i3r h ASP 71 CO -0.03 0.62 0.00 0.58 -1.72 0.00 0.00 179.24 178.69 1i3r h VAL 72 N 0.97 1.26 -0.54 -1.35 2.07 -1.21 -2.35 116.25 115.10 1i3r h VAL 72 Ca 0.26 -1.01 -0.06 0.00 0.82 0.00 0.00 66.70 66.71 1i3r h VAL 72 Cb -0.07 1.11 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 1i3r h VAL 72 CO -0.05 0.34 0.07 0.24 0.02 0.00 0.00 177.57 178.19 1i3r h MET 73 N 0.54 0.86 -0.29 1.57 2.86 -0.23 0.12 114.93 120.36 1i3r h MET 73 Ca 0.11 -0.21 -0.06 0.00 -2.06 0.00 0.00 59.70 57.48 1i3r h MET 73 Cb 0.47 -0.11 -0.02 0.00 0.06 0.00 0.00 31.60 32.00 1i3r h MET 73 CO 0.02 0.81 -0.10 0.87 1.06 0.00 0.00 176.91 179.58 1i3r h LYS 74 N 0.82 0.48 -0.03 1.72 1.57 -0.65 -2.44 116.57 118.03 1i3r h LYS 74 Ca 0.17 -0.13 -0.14 0.00 -1.87 0.00 0.00 60.65 58.68 1i3r h LYS 74 Cb 0.38 -0.06 0.01 0.00 0.08 0.00 0.00 32.23 32.65 1i3r h LYS 74 CO 0.01 0.58 -0.55 0.93 -0.57 0.00 0.00 179.45 179.85 1i3r h GLU 75 N 0.45 0.42 0.00 3.15 4.39 -0.87 0.16 114.58 122.28 1i3r h GLU 75 Ca 0.09 -0.42 0.00 0.00 0.34 0.00 0.00 59.36 59.37 1i3r h GLU 75 Cb 0.45 0.11 0.00 0.00 -0.10 0.00 0.00 28.75 29.21 1i3r h GLU 75 CO 0.02 1.07 0.00 -0.09 -1.16 0.00 0.00 179.01 178.86 1i3r h ARG 76 N -0.07 0.00 0.00 2.33 2.43 -0.56 -2.24 114.38 116.28 1i3r h ARG 76 Ca -0.06 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.11 1i3r h ARG 76 Cb 1.24 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.78 1i3r h ARG 76 CO 0.11 0.00 -0.18 -1.13 -1.51 0.00 0.00 179.97 177.26 1i3r n SER 77 N -2.69 1.98 -4.10 -3.80 3.41 -0.94 -5.00 113.62 102.47 1i3r n SER 77 Ca -0.02 -3.16 -0.30 0.00 -0.26 0.00 0.00 58.87 55.14 1i3r n SER 77 Cb 0.10 -0.43 -0.04 0.00 -0.26 0.00 0.00 64.21 63.58 1i3r n SER 77 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1i3r n ASN 78 N -1.20 -0.87 -3.14 4.04 5.15 -0.84 -1.83 115.26 116.56 1i3r n ASN 78 Ca 0.15 -1.06 -0.19 0.00 -0.60 0.00 0.00 54.58 52.88 1i3r n ASN 78 Cb 0.67 -2.68 -0.01 0.00 -0.53 0.00 0.00 39.78 37.23 1i3r n ASN 78 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1i3r n ASN 79 N -2.87 -3.10 -4.73 1.20 3.02 0.56 -4.91 115.26 104.43 1i3r n ASN 79 Ca -0.21 -0.20 -0.41 0.00 -0.03 0.00 0.00 54.58 53.74 1i3r n ASN 79 Cb 0.63 -2.62 -0.05 0.00 -0.61 0.00 0.00 39.78 37.14 1i3r n ASN 79 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1i3r s THR 80 N -2.73 4.34 0.19 3.41 2.01 -0.76 -5.04 115.64 117.06 1i3r s THR 80 Ca 0.29 2.00 0.06 0.00 0.31 0.00 0.00 61.69 64.35 1i3r s THR 80 Cb -0.16 -4.28 -0.04 0.00 0.01 0.00 0.00 72.50 68.04 1i3r s THR 80 CO 0.36 0.33 0.12 -2.16 -0.69 0.00 0.00 174.62 172.59 1i3r s PRO 81 N -0.20 2.80 0.28 4.92 0.04 -1.26 -5.06 135.00 136.52 1i3r s PRO 81 Ca 0.47 -0.97 0.07 0.00 0.04 0.00 0.00 61.00 60.60 1i3r s PRO 81 Cb -0.25 -2.56 -0.03 0.00 0.04 0.00 0.00 34.50 31.70 1i3r s PRO 81 CO 0.31 0.45 0.28 -0.51 0.04 0.00 0.00 177.00 177.58 1i3r s ASP 82 N -3.28 5.66 0.88 6.66 1.01 -1.26 -5.10 116.67 121.23 1i3r s ASP 82 Ca 0.31 -0.25 -0.11 0.00 0.71 0.00 0.00 52.55 53.21 1i3r s ASP 82 Cb -0.09 -1.35 0.12 0.00 1.01 0.00 0.00 42.92 42.61 1i3r s ASP 82 CO 0.23 -0.17 1.09 0.00 0.21 0.00 0.00 175.17 176.53 1i3r s ALA 83 N -2.16 1.58 0.12 5.23 0.00 -1.26 -5.00 121.76 120.28 1i3r s ALA 83 Ca 0.37 0.12 -0.24 0.00 0.00 0.00 0.00 51.96 52.21 1i3r s ALA 83 Cb -0.08 -3.26 -0.07 0.00 0.00 0.00 0.00 23.12 19.71 1i3r s ALA 83 CO 0.27 -2.36 0.73 -0.80 0.00 0.00 0.00 175.76 173.60 1i3r s ASN 84 N -3.23 7.29 -0.29 0.00 0.01 -1.26 -4.89 114.94 112.56 1i3r s ASN 84 Ca 0.64 1.53 -0.07 0.00 -0.71 0.00 0.00 52.86 54.24 1i3r s ASN 84 Cb -0.19 -2.47 0.00 0.00 0.41 0.00 0.00 41.25 39.01 1i3r s ASN 84 CO 0.57 0.18 0.08 -0.69 -1.51 0.00 0.00 177.10 175.73 1i3r s VAL 85 N -0.88 4.04 0.42 1.60 1.01 0.44 -4.69 120.40 122.33 1i3r s VAL 85 Ca 0.35 -0.61 -0.24 0.00 0.00 0.00 0.00 61.98 61.47 1i3r s VAL 85 Cb -0.22 -3.06 -0.08 0.00 0.00 0.00 0.00 36.38 33.02 1i3r s VAL 85 CO 0.24 0.11 1.15 0.00 0.00 0.00 0.00 175.10 176.60 1i3r s ALA 86 N 1.52 3.09 0.55 5.51 0.00 -1.26 -2.11 121.76 129.06 1i3r s ALA 86 Ca 0.03 0.91 -0.15 0.00 0.00 0.00 0.00 51.96 52.75 1i3r s ALA 86 Cb -0.17 -3.36 -0.06 0.00 0.00 0.00 0.00 23.12 19.53 1i3r s ALA 86 CO 0.03 -0.51 1.00 -1.25 0.00 0.00 0.00 175.76 175.03 1i3r s PRO 87 N -2.45 3.81 -0.04 0.00 0.04 -1.26 -4.53 135.00 130.57 1i3r s PRO 87 Ca 0.59 0.90 -0.05 0.00 0.04 0.00 0.00 61.00 62.47 1i3r s PRO 87 Cb -0.28 -2.11 -0.04 0.00 0.04 0.00 0.00 34.50 32.10 1i3r s PRO 87 CO 0.35 -0.39 0.20 -1.21 0.04 0.00 0.00 177.00 176.00 1i3r s GLU 88 N -4.43 3.49 -0.04 4.56 2.02 -0.08 -4.91 118.70 119.31 1i3r s GLU 88 Ca 0.58 -0.17 0.02 0.00 0.02 0.00 0.00 54.97 55.42 1i3r s GLU 88 Cb -0.10 -3.12 0.01 0.00 0.10 0.00 0.00 34.13 31.01 1i3r s GLU 88 CO 0.39 0.70 -0.10 0.08 0.02 0.00 0.00 175.26 176.34 1i3r s VAL 89 N -1.22 0.93 -0.03 2.63 1.01 -1.26 -1.30 120.40 121.15 1i3r s VAL 89 Ca 0.23 -0.41 0.01 0.00 0.00 0.00 0.00 61.98 61.82 1i3r s VAL 89 Cb -0.13 -0.84 0.02 0.00 0.00 0.00 0.00 36.38 35.44 1i3r s VAL 89 CO 0.13 0.29 -0.02 -0.89 0.00 0.00 0.00 175.10 174.62 1i3r s THR 90 N 0.39 0.30 -0.12 3.92 2.01 -0.74 -4.99 115.64 116.40 1i3r s THR 90 Ca -0.07 -0.02 -0.02 0.00 0.31 0.00 0.00 61.69 61.89 1i3r s THR 90 Cb -0.12 -0.35 -0.03 0.00 0.01 0.00 0.00 72.50 72.02 1i3r s THR 90 CO 0.01 0.16 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.36 1i3r s VAL 91 N 0.77 3.79 0.18 3.82 1.01 -1.26 -0.52 120.40 128.20 1i3r s VAL 91 Ca -0.09 -0.41 -0.17 0.00 0.00 0.00 0.00 61.98 61.31 1i3r s VAL 91 Cb -0.12 -2.62 0.03 0.00 0.00 0.00 0.00 36.38 33.67 1i3r s VAL 91 CO -0.01 0.53 0.50 -1.48 0.00 0.00 0.00 175.10 174.65 1i3r s LEU 92 N -0.07 0.11 0.19 3.92 2.34 -0.08 -4.97 118.68 120.13 1i3r s LEU 92 Ca 0.01 -0.43 -0.21 0.00 0.06 0.00 0.00 54.13 53.56 1i3r s LEU 92 Cb -0.13 2.09 -0.08 0.00 -0.56 0.00 0.00 46.19 47.51 1i3r s LEU 92 CO 0.03 -1.01 0.71 -0.94 -1.06 0.00 0.00 176.35 174.08 1i3r s SER 93 N -2.86 7.12 0.47 1.48 1.04 -1.26 0.14 113.70 119.84 1i3r s SER 93 Ca 0.08 1.44 0.18 0.00 0.48 0.00 0.00 55.95 58.13 1i3r s SER 93 Cb -0.00 -2.43 1.15 0.00 0.10 0.00 0.00 66.02 64.84 1i3r s SER 93 CO -0.05 0.10 2.03 -0.09 0.98 0.00 0.00 173.24 176.21 1i3r h ARG 94 N 3.74 0.00 -3.24 4.02 2.43 -1.25 -3.46 114.38 116.62 1i3r h ARG 94 Ca -0.48 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 58.68 1i3r h ARG 94 Cb 1.20 0.00 -0.10 0.00 -0.42 0.00 0.00 29.97 30.65 1i3r h ARG 94 CO 0.65 0.15 0.07 -1.54 -1.51 0.00 0.00 179.97 177.79 1i3r s SER 95 N -6.80 -0.29 0.01 -3.80 1.04 -1.26 -5.05 113.70 97.54 1i3r s SER 95 Ca -0.04 -0.44 -0.38 0.00 0.48 0.00 0.00 55.95 55.57 1i3r s SER 95 Cb 0.15 0.60 -0.19 0.00 0.10 0.00 0.00 66.02 66.67 1i3r s SER 95 CO 0.67 -1.07 1.02 -2.65 0.98 0.00 0.00 173.24 172.18 1i3r n PRO 96 N -0.36 0.00 -3.03 4.02 -0.02 -1.26 -4.88 135.00 129.47 1i3r n PRO 96 Ca -0.10 0.00 -0.40 0.00 -2.02 0.00 0.00 63.50 60.98 1i3r n PRO 96 Cb 0.62 -1.44 -0.05 0.00 -0.02 0.00 0.00 33.50 32.62 1i3r n PRO 96 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1i3r s VAL 97 N -0.05 5.04 -0.06 -1.45 1.01 -1.26 -5.05 120.40 118.57 1i3r s VAL 97 Ca 0.88 1.47 0.00 0.00 0.00 0.00 0.00 61.98 64.33 1i3r s VAL 97 Cb -1.22 -4.05 0.02 0.00 0.00 0.00 0.00 36.38 31.13 1i3r s VAL 97 CO 0.56 0.24 -0.04 0.20 0.00 0.00 0.00 175.10 176.06 1i3r s ASN 98 N 0.81 1.37 0.05 3.32 0.01 -1.26 -5.07 114.94 114.18 1i3r s ASN 98 Ca 0.38 -0.15 -0.36 0.00 -0.71 0.00 0.00 52.86 52.02 1i3r s ASN 98 Cb -0.18 -0.53 -0.15 0.00 0.41 0.00 0.00 41.25 40.80 1i3r s ASN 98 CO 0.18 -0.10 1.53 0.18 -1.51 0.00 0.00 177.10 177.38 1i3r n LEU 99 N 4.47 2.42 0.00 0.60 4.77 -1.26 -1.60 117.00 126.40 1i3r n LEU 99 Ca -0.18 1.09 0.00 0.00 -0.03 0.00 0.00 56.01 56.89 1i3r n LEU 99 Cb 0.51 -1.29 0.00 0.00 -2.33 0.00 0.00 43.42 40.31 1i3r n LEU 99 CO 0.19 -0.61 0.00 0.61 -1.33 0.00 0.00 177.39 176.25 1i3r n GLY 100 N 3.22 0.88 3.37 -0.72 0.00 -1.01 -5.00 105.19 105.93 1i3r n GLY 100 Ca 0.19 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.86 1i3r n GLY 100 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1i3r s GLU 101 N -0.15 3.50 0.17 1.61 2.12 -0.63 -4.95 118.70 120.37 1i3r s GLU 101 Ca 0.00 -0.56 -0.33 0.00 0.36 0.00 0.00 54.97 54.44 1i3r s GLU 101 Cb 0.00 -3.14 -0.16 0.00 0.26 0.00 0.00 34.13 31.09 1i3r s GLU 101 CO 0.00 -0.19 1.11 -2.30 -0.54 0.00 0.00 175.26 173.34 1i3r n PRO 102 N 4.85 1.01 -2.45 4.30 -0.02 -1.26 -4.31 135.00 137.12 1i3r n PRO 102 Ca -0.17 0.36 -0.05 0.00 -2.02 0.00 0.00 63.50 61.62 1i3r n PRO 102 Cb 0.51 -1.82 -0.02 0.00 -0.02 0.00 0.00 33.50 32.15 1i3r n PRO 102 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1i3r n ASN 103 N 1.95 -0.30 -3.80 2.55 2.85 -0.52 -5.02 115.26 112.96 1i3r n ASN 103 Ca 0.15 -1.59 -0.15 0.00 -0.11 0.00 0.00 54.58 52.88 1i3r n ASN 103 Cb 0.24 0.62 -0.16 0.00 1.24 0.00 0.00 39.78 41.72 1i3r n ASN 103 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1i3r s ILE 104 N -2.47 0.01 -0.05 -1.44 1.01 -1.26 -1.82 121.20 115.17 1i3r s ILE 104 Ca 0.10 0.15 -0.11 0.00 0.00 0.00 0.00 60.65 60.78 1i3r s ILE 104 Cb 0.00 -0.11 -0.05 0.00 0.01 0.00 0.00 42.46 42.31 1i3r s ILE 104 CO 0.07 0.08 0.29 -0.76 0.00 0.00 0.00 174.94 174.63 1i3r s LEU 105 N 0.85 4.44 -0.15 2.97 1.43 0.12 -0.68 118.68 127.65 1i3r s LEU 105 Ca -0.07 0.75 -0.01 0.00 -1.03 0.00 0.00 54.13 53.77 1i3r s LEU 105 Cb -0.11 -2.37 -0.01 0.00 0.03 0.00 0.00 46.19 43.74 1i3r s LEU 105 CO -0.02 0.36 -0.12 -0.63 0.23 0.00 0.00 176.35 176.17 1i3r s ILE 106 N -1.03 3.08 -0.41 -0.59 1.01 0.37 -1.60 121.20 122.03 1i3r s ILE 106 Ca 0.20 -0.64 -0.04 0.00 0.00 0.00 0.00 60.65 60.16 1i3r s ILE 106 Cb -0.15 -2.31 0.10 0.00 0.01 0.00 0.00 42.46 40.12 1i3r s ILE 106 CO 0.09 0.51 0.22 0.00 0.00 0.00 0.00 174.94 175.76 1i3r s PHE 108 N 1.21 3.19 -0.30 0.00 5.36 0.32 -1.84 117.98 125.92 1i3r s PHE 108 Ca 0.06 0.26 -0.09 0.00 -0.96 0.00 0.00 56.93 56.21 1i3r s PHE 108 Cb -0.23 -2.92 -0.01 0.00 -0.34 0.00 0.00 43.02 39.51 1i3r s PHE 108 CO -0.03 -0.51 0.13 0.42 -1.46 0.00 0.00 175.22 173.77 1i3r s ILE 109 N 2.42 4.52 0.21 3.12 1.01 0.17 -1.80 121.20 130.86 1i3r s ILE 109 Ca 0.20 -0.38 0.08 0.00 0.00 0.00 0.00 60.65 60.55 1i3r s ILE 109 Cb -0.15 -3.27 -0.05 0.00 0.01 0.00 0.00 42.46 39.00 1i3r s ILE 109 CO 0.13 0.12 -0.15 -0.62 0.00 0.00 0.00 174.94 174.41 1i3r s ASP 110 N 1.61 2.70 -1.15 3.58 2.15 -0.42 0.04 116.67 125.17 1i3r s ASP 110 Ca 0.05 -1.00 -0.22 0.00 0.43 0.00 0.00 52.55 51.80 1i3r s ASP 110 Cb -0.17 -0.16 -0.00 0.00 -0.30 0.00 0.00 42.92 42.29 1i3r s ASP 110 CO 0.06 -0.13 0.78 0.29 -0.17 0.00 0.00 175.17 175.99 1i3r n LYS 111 N -0.33 -1.14 -4.07 4.34 5.02 -0.81 -0.90 118.16 120.28 1i3r n LYS 111 Ca -0.08 0.41 -0.07 0.00 -2.02 0.00 0.00 58.31 56.55 1i3r n LYS 111 Cb 0.60 -3.94 -0.10 0.00 -0.02 0.00 0.00 35.03 31.58 1i3r n LYS 111 CO 0.00 0.00 0.00 -0.59 -0.52 0.00 0.00 177.40 176.29 1i3r s PHE 112 N -3.48 0.49 -0.16 2.13 -0.71 -1.14 -4.30 117.98 110.81 1i3r s PHE 112 Ca 0.47 -1.02 -0.29 0.00 -1.04 0.00 0.00 56.93 55.05 1i3r s PHE 112 Cb -0.18 -0.36 0.11 0.00 -1.21 0.00 0.00 43.02 41.38 1i3r s PHE 112 CO 0.88 -0.40 0.90 0.45 -1.34 0.00 0.00 175.22 175.70 1i3r s SER 113 N -2.92 -0.49 0.84 1.98 0.15 -0.90 -1.01 113.70 111.35 1i3r s SER 113 Ca 0.07 0.67 -0.10 0.00 0.70 0.00 0.00 55.95 57.28 1i3r s SER 113 Cb 0.08 0.58 0.10 0.00 -1.71 0.00 0.00 66.02 65.06 1i3r s SER 113 CO -0.10 -0.37 1.11 -2.16 1.20 0.00 0.00 173.24 172.92 1i3r s PRO 114 N -0.74 1.67 -1.13 5.44 0.04 -1.26 -0.42 135.00 138.60 1i3r s PRO 114 Ca -0.03 1.29 -0.18 0.00 0.04 0.00 0.00 61.00 62.12 1i3r s PRO 114 Cb -0.02 -1.82 -0.05 0.00 0.04 0.00 0.00 34.50 32.65 1i3r s PRO 114 CO 0.02 -2.09 2.05 -0.35 0.04 0.00 0.00 177.00 176.67 1i3r n PRO 115 N -3.84 2.21 -3.68 0.56 -0.04 -1.26 -4.76 135.00 124.18 1i3r n PRO 115 Ca 0.10 -2.31 -0.09 0.00 -0.04 0.00 0.00 63.50 61.16 1i3r n PRO 115 Cb 0.53 -3.17 -0.10 0.00 -0.04 0.00 0.00 33.50 30.72 1i3r n PRO 115 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1i3r s VAL 116 N 4.53 -0.22 0.01 0.52 -7.23 -1.26 -5.02 120.40 111.72 1i3r s VAL 116 Ca 0.53 0.11 -0.21 0.00 -1.81 0.00 0.00 61.98 60.60 1i3r s VAL 116 Cb 0.13 -0.66 0.04 0.00 0.56 0.00 0.00 36.38 36.45 1i3r s VAL 116 CO 0.03 0.04 0.48 0.68 -0.31 0.00 0.00 175.10 176.02 1i3r s VAL 117 N 1.80 0.04 -0.14 1.32 -7.23 -1.26 -4.70 120.40 110.22 1i3r s VAL 117 Ca -0.07 -0.30 -0.00 0.00 -1.81 0.00 0.00 61.98 59.79 1i3r s VAL 117 Cb -0.09 -0.88 -0.01 0.00 0.56 0.00 0.00 36.38 35.96 1i3r s VAL 117 CO -0.13 -0.16 -0.13 0.20 -0.31 0.00 0.00 175.10 174.56 1i3r s ASN 118 N -1.61 3.99 -0.07 4.85 0.01 -0.37 -4.98 114.94 116.76 1i3r s ASN 118 Ca -0.09 -0.35 0.04 0.00 -0.71 0.00 0.00 52.86 51.75 1i3r s ASN 118 Cb -0.02 -1.61 0.00 0.00 0.41 0.00 0.00 41.25 40.03 1i3r s ASN 118 CO 0.03 0.14 -0.18 -0.69 -1.51 0.00 0.00 177.10 174.89 1i3r s VAL 119 N 0.49 1.56 -0.06 1.60 1.01 -1.26 -0.66 120.40 123.08 1i3r s VAL 119 Ca -0.09 -0.74 0.04 0.00 0.00 0.00 0.00 61.98 61.18 1i3r s VAL 119 Cb -0.16 -1.36 0.00 0.00 0.00 0.00 0.00 36.38 34.86 1i3r s VAL 119 CO 0.04 0.45 -0.17 -0.89 0.00 0.00 0.00 175.10 174.53 1i3r s THR 120 N 0.37 1.47 -0.04 3.92 2.01 -0.21 -4.98 115.64 118.17 1i3r s THR 120 Ca -0.13 -0.70 -0.10 0.00 0.31 0.00 0.00 61.69 61.07 1i3r s THR 120 Cb -0.15 -1.29 -0.05 0.00 0.01 0.00 0.00 72.50 71.02 1i3r s THR 120 CO 0.05 0.43 0.27 0.26 -0.69 0.00 0.00 174.62 174.94 1i3r s TRP 121 N 0.32 3.64 -0.07 4.92 0.52 -1.26 -0.27 118.94 126.73 1i3r s TRP 121 Ca -0.11 0.71 0.00 0.00 0.02 0.00 0.00 56.10 56.72 1i3r s TRP 121 Cb -0.14 -2.08 0.02 0.00 -1.15 0.00 0.00 33.47 30.12 1i3r s TRP 121 CO 0.04 0.67 -0.06 -0.51 0.02 0.00 0.00 176.95 177.11 1i3r s LEU 122 N -1.27 1.21 -0.20 2.99 1.43 0.90 -1.61 118.68 122.14 1i3r s LEU 122 Ca 0.22 -0.21 -0.03 0.00 -1.03 0.00 0.00 54.13 53.08 1i3r s LEU 122 Cb -0.14 -0.64 -0.01 0.00 0.03 0.00 0.00 46.19 45.43 1i3r s LEU 122 CO 0.11 -0.08 -0.05 -0.60 0.23 0.00 0.00 176.35 175.95 1i3r s ARG 123 N 1.30 3.42 -1.47 1.70 3.52 -0.63 -0.69 118.95 126.10 1i3r s ARG 123 Ca -0.04 -0.62 -0.06 0.00 -0.13 0.00 0.00 55.73 54.88 1i3r s ARG 123 Cb -0.14 -2.94 0.05 0.00 -1.56 0.00 0.00 34.95 30.36 1i3r s ARG 123 CO -0.03 -0.08 0.65 0.09 -0.81 0.00 0.00 175.30 175.12 1i3r n ASN 124 N 4.44 -1.89 0.00 -2.12 3.02 -0.32 -1.28 115.26 117.11 1i3r n ASN 124 Ca -0.18 -0.93 0.00 0.00 -0.03 0.00 0.00 54.58 53.44 1i3r n ASN 124 Cb 0.51 -3.33 0.00 0.00 -0.61 0.00 0.00 39.78 36.35 1i3r n ASN 124 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i3r n GLY 125 N -1.74 0.47 3.54 7.41 0.00 -1.26 -4.99 105.19 108.61 1i3r n GLY 125 Ca -0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.52 1i3r n GLY 125 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1i3r s ARG 126 N -0.56 2.65 0.51 1.61 0.52 -0.40 -5.04 118.95 118.24 1i3r s ARG 126 Ca 0.00 -0.61 -0.23 0.00 -0.52 0.00 0.00 55.73 54.37 1i3r s ARG 126 Cb 0.00 -2.50 -0.07 0.00 0.52 0.00 0.00 34.95 32.90 1i3r s ARG 126 CO 0.00 0.64 1.27 -2.30 0.02 0.00 0.00 175.30 174.94 1i3r n PRO 127 N 2.27 1.67 -4.28 3.54 -0.02 -1.26 -1.60 135.00 135.32 1i3r n PRO 127 Ca -0.18 0.61 -0.24 0.00 -2.02 0.00 0.00 63.50 61.68 1i3r n PRO 127 Cb 0.53 -2.45 -0.17 0.00 -0.02 0.00 0.00 33.50 31.39 1i3r n PRO 127 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1i3r s VAL 128 N -1.29 0.91 -0.05 -1.45 1.01 -0.63 -4.83 120.40 114.07 1i3r s VAL 128 Ca 0.68 -0.31 0.08 0.00 0.00 0.00 0.00 61.98 62.43 1i3r s VAL 128 Cb -0.45 -0.89 0.12 0.00 0.00 0.00 0.00 36.38 35.16 1i3r s VAL 128 CO 0.52 0.32 1.03 0.35 0.00 0.00 0.00 175.10 177.31 1i3r n THR 129 N 4.19 1.23 -4.65 3.92 -2.24 -1.26 -4.41 114.28 111.06 1i3r n THR 129 Ca -0.20 -1.38 -0.33 0.00 -2.27 0.00 0.00 64.05 59.86 1i3r n THR 129 Cb 0.51 0.24 -0.14 0.00 -2.10 0.00 0.00 70.33 68.83 1i3r n THR 129 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1i3r s GLU 130 N -1.63 3.41 -0.31 -0.78 0.41 -1.26 -4.49 118.70 114.05 1i3r s GLU 130 Ca 0.13 -0.67 0.00 0.00 -0.41 0.00 0.00 54.97 54.02 1i3r s GLU 130 Cb 0.11 -2.69 0.00 0.00 -1.78 0.00 0.00 34.13 29.77 1i3r s GLU 130 CO 0.01 0.17 0.00 0.41 -0.49 0.00 0.00 175.26 175.36 1i3r n GLY 131 N 3.66 0.51 3.70 -1.39 0.00 -1.26 -4.77 105.19 105.64 1i3r n GLY 131 Ca -0.18 -0.89 -0.31 0.00 0.00 0.00 0.00 46.02 44.64 1i3r n GLY 131 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1i3r s VAL 132 N -2.12 4.13 0.24 1.61 -7.23 -1.26 -1.26 120.40 114.50 1i3r s VAL 132 Ca 0.00 -0.88 -0.14 0.00 -1.81 0.00 0.00 61.98 59.15 1i3r s VAL 132 Cb 0.00 -2.95 0.00 0.00 0.56 0.00 0.00 36.38 33.99 1i3r s VAL 132 CO 0.00 0.17 0.48 -0.94 -0.31 0.00 0.00 175.10 174.50 1i3r s SER 133 N -2.19 -0.11 0.13 4.85 1.04 -0.65 -4.98 113.70 111.79 1i3r s SER 133 Ca 0.25 -0.86 -0.18 0.00 0.48 0.00 0.00 55.95 55.64 1i3r s SER 133 Cb -0.12 0.58 0.04 0.00 0.10 0.00 0.00 66.02 66.63 1i3r s SER 133 CO 0.17 -1.13 0.46 -1.83 0.98 0.00 0.00 173.24 171.90 1i3r s GLU 134 N -3.99 1.11 0.58 4.02 -1.05 -1.26 0.15 118.70 118.26 1i3r s GLU 134 Ca 0.20 -0.61 0.05 0.00 -0.15 0.00 0.00 54.97 54.46 1i3r s GLU 134 Cb -0.01 0.50 0.07 0.00 -0.44 0.00 0.00 34.13 34.25 1i3r s GLU 134 CO 0.07 -0.45 0.80 0.95 0.95 0.00 0.00 175.26 177.58 1i3r s THR 135 N -3.66 2.41 0.24 1.83 -4.23 -0.02 -5.00 115.64 107.20 1i3r s THR 135 Ca 0.02 -0.83 -0.01 0.00 -1.18 0.00 0.00 61.69 59.69 1i3r s THR 135 Cb 0.01 -2.58 0.05 0.00 1.34 0.00 0.00 72.50 71.32 1i3r s THR 135 CO -0.11 0.00 0.33 1.33 -0.54 0.00 0.00 174.62 175.63 1i3r n VAL 136 N -2.35 0.00 -2.42 2.29 0.24 -1.26 -4.73 118.33 110.10 1i3r n VAL 136 Ca 0.13 -0.47 -0.43 0.00 -2.04 0.00 0.00 64.34 61.53 1i3r n VAL 136 Cb 0.60 -1.32 -0.02 0.00 -1.47 0.00 0.00 33.84 31.63 1i3r n VAL 136 CO 0.00 0.00 0.00 -0.36 -2.14 0.00 0.00 176.83 174.33 1i3r s PHE 137 N -0.97 2.50 0.44 6.34 0.08 -1.26 -4.67 117.98 120.44 1i3r s PHE 137 Ca 0.21 0.66 -0.08 0.00 0.12 0.00 0.00 56.93 57.84 1i3r s PHE 137 Cb -0.01 -4.36 -0.05 0.00 -0.57 0.00 0.00 43.02 38.03 1i3r s PHE 137 CO 0.14 -1.79 0.77 -0.51 -0.10 0.00 0.00 175.22 173.74 1i3r s LEU 138 N 5.23 3.74 0.33 -0.37 1.43 0.34 -4.90 118.68 124.48 1i3r s LEU 138 Ca 0.57 1.04 -0.09 0.00 -1.03 0.00 0.00 54.13 54.62 1i3r s LEU 138 Cb -0.11 -3.96 -0.07 0.00 0.03 0.00 0.00 46.19 42.08 1i3r s LEU 138 CO 0.32 -0.47 0.66 -2.16 0.23 0.00 0.00 176.35 174.92 1i3r s PRO 139 N -4.22 3.78 0.25 1.29 0.04 -1.26 -1.62 135.00 133.25 1i3r s PRO 139 Ca 0.50 0.33 0.00 0.00 0.04 0.00 0.00 61.00 61.87 1i3r s PRO 139 Cb -0.10 -2.52 0.00 0.00 0.04 0.00 0.00 34.50 31.92 1i3r s PRO 139 CO 0.37 0.13 0.04 0.54 0.04 0.00 0.00 177.00 178.12 1i3r n ARG 140 N -0.82 1.35 -0.02 4.56 1.74 -1.24 -4.78 116.66 117.46 1i3r n ARG 140 Ca 0.01 -1.78 -0.10 0.00 -0.77 0.00 0.00 57.85 55.21 1i3r n ARG 140 Cb 0.53 0.43 0.04 0.00 -1.02 0.00 0.00 32.46 32.45 1i3r n ARG 140 CO 0.00 0.00 0.00 -0.44 -1.52 0.00 0.00 177.63 175.67 1i3r h ASP 141 N 0.54 0.69 0.00 0.55 3.32 -1.99 -3.46 116.42 116.07 1i3r h ASP 141 Ca -0.20 -0.36 0.00 0.00 0.02 0.00 0.00 57.03 56.50 1i3r h ASP 141 Cb 0.62 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.97 1i3r h ASP 141 CO 0.33 1.08 0.00 -0.90 -1.72 0.00 0.00 179.24 178.03 1i3r n ASP 142 N -3.98 0.00 -0.58 6.45 5.68 -1.26 -4.99 116.55 117.86 1i3r n ASP 142 Ca -0.03 0.00 0.12 0.00 -0.50 0.00 0.00 54.79 54.38 1i3r n ASP 142 Cb 0.59 0.00 0.24 0.00 -1.14 0.00 0.00 41.12 40.81 1i3r n ASP 142 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1i3r n HIS 143 N 0.00 0.00 -2.65 2.11 1.44 -1.26 -4.98 115.22 109.88 1i3r n HIS 143 Ca 0.00 0.00 -0.22 0.00 -2.01 0.00 0.00 57.72 55.49 1i3r n HIS 143 Cb 0.00 -0.02 0.08 0.00 0.12 0.00 0.00 29.99 30.17 1i3r n HIS 143 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 1i3r s LEU 144 N -2.21 3.07 0.35 2.39 1.43 -1.26 -4.96 118.68 117.48 1i3r s LEU 144 Ca 0.28 -0.32 0.09 0.00 -1.03 0.00 0.00 54.13 53.15 1i3r s LEU 144 Cb 0.20 -2.18 -0.06 0.00 0.03 0.00 0.00 46.19 44.17 1i3r s LEU 144 CO 0.42 -1.61 -0.08 -0.36 0.23 0.00 0.00 176.35 174.95 1i3r s PHE 145 N -2.99 2.43 0.07 0.29 0.40 -0.18 -3.58 117.98 114.42 1i3r s PHE 145 Ca 0.63 -0.50 0.00 0.00 -0.60 0.00 0.00 56.93 56.47 1i3r s PHE 145 Cb -0.07 -1.41 -0.04 0.00 0.51 0.00 0.00 43.02 42.01 1i3r s PHE 145 CO 0.42 0.56 -0.05 -0.98 0.70 0.00 0.00 175.22 175.88 1i3r s ARG 146 N -3.63 0.72 -0.07 0.44 1.70 -0.64 -1.92 118.95 115.55 1i3r s ARG 146 Ca 0.33 -1.28 -0.29 0.00 -0.47 0.00 0.00 55.73 54.02 1i3r s ARG 146 Cb 0.02 0.00 0.07 0.00 -0.57 0.00 0.00 34.95 34.47 1i3r s ARG 146 CO 0.17 -0.06 0.65 0.21 -1.08 0.00 0.00 175.30 175.18 1i3r s LYS 147 N -3.88 1.00 -0.02 3.89 2.20 0.11 -0.50 119.74 122.53 1i3r s LYS 147 Ca 0.09 0.30 0.07 0.00 -0.36 0.00 0.00 55.97 56.08 1i3r s LYS 147 Cb 0.07 0.47 -0.02 0.00 -1.51 0.00 0.00 37.83 36.83 1i3r s LYS 147 CO -0.07 -0.29 -0.23 -0.06 -0.36 0.00 0.00 175.35 174.34 1i3r s PHE 148 N -1.02 2.43 -0.00 4.03 0.40 -1.26 -0.66 117.98 121.90 1i3r s PHE 148 Ca -0.10 -0.36 0.06 0.00 -0.60 0.00 0.00 56.93 55.93 1i3r s PHE 148 Cb -0.01 -1.53 -0.02 0.00 0.51 0.00 0.00 43.02 41.98 1i3r s PHE 148 CO 0.08 0.03 -0.20 -1.01 0.70 0.00 0.00 175.22 174.83 1i3r s HIS 149 N -0.66 1.82 0.09 0.36 3.76 -0.77 -0.84 115.29 119.05 1i3r s HIS 149 Ca 0.11 -0.35 0.07 0.00 -0.15 0.00 0.00 55.06 54.74 1i3r s HIS 149 Cb -0.10 -1.15 -0.03 0.00 1.11 0.00 0.00 32.58 32.41 1i3r s HIS 149 CO -0.00 -0.00 -0.20 0.71 -0.85 0.00 0.00 174.74 174.40 1i3r s TYR 150 N -0.55 1.68 -0.05 1.40 2.02 0.12 -1.14 117.35 120.82 1i3r s TYR 150 Ca 0.08 -0.41 -0.01 0.00 -0.37 0.00 0.00 57.07 56.35 1i3r s TYR 150 Cb -0.08 -0.94 0.03 0.00 -0.40 0.00 0.00 41.96 40.57 1i3r s TYR 150 CO -0.00 0.16 0.03 -1.17 -1.57 0.00 0.00 175.55 172.99 1i3r s LEU 151 N -1.73 0.46 0.03 -1.29 2.96 -0.63 -1.64 118.68 116.85 1i3r s LEU 151 Ca 0.05 -0.01 -0.30 0.00 -0.22 0.00 0.00 54.13 53.65 1i3r s LEU 151 Cb -0.10 -0.29 -0.04 0.00 0.50 0.00 0.00 46.19 46.26 1i3r s LEU 151 CO 0.03 -0.21 1.03 0.42 -1.32 0.00 0.00 176.35 176.31 1i3r s THR 152 N 1.95 4.61 0.07 3.68 -4.23 -0.39 0.12 115.64 121.46 1i3r s THR 152 Ca 0.03 1.92 -0.10 0.00 -1.18 0.00 0.00 61.69 62.36 1i3r s THR 152 Cb -0.12 -4.23 0.00 0.00 1.34 0.00 0.00 72.50 69.49 1i3r s THR 152 CO -0.04 0.17 0.21 0.72 -0.54 0.00 0.00 174.62 175.14 1i3r s PHE 153 N 0.87 0.09 -0.37 3.99 -0.71 -0.76 -4.92 117.98 116.16 1i3r s PHE 153 Ca 0.53 -0.43 -0.05 0.00 -1.04 0.00 0.00 56.93 55.94 1i3r s PHE 153 Cb -0.23 -0.03 0.07 0.00 -1.21 0.00 0.00 43.02 41.62 1i3r s PHE 153 CO 0.29 -0.51 0.15 -1.17 -1.34 0.00 0.00 175.22 172.64 1i3r s LEU 154 N -2.56 4.70 0.23 -1.99 2.96 -1.26 -1.44 118.68 119.32 1i3r s LEU 154 Ca 0.01 -1.48 -0.30 0.00 -0.22 0.00 0.00 54.13 52.14 1i3r s LEU 154 Cb 0.03 -1.86 -0.15 0.00 0.50 0.00 0.00 46.19 44.70 1i3r s LEU 154 CO -0.08 -0.43 1.02 -2.65 -1.32 0.00 0.00 176.35 172.89 1i3r n PRO 155 N 4.75 1.13 -3.62 0.98 -0.02 -1.26 -4.85 135.00 132.11 1i3r n PRO 155 Ca -0.09 0.40 -0.11 0.00 -2.02 0.00 0.00 63.50 61.67 1i3r n PRO 155 Cb 0.43 -1.78 -0.07 0.00 -0.02 0.00 0.00 33.50 32.06 1i3r n PRO 155 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1i3r s SER 156 N -0.38 -0.53 0.00 2.55 0.15 -1.26 -2.39 113.70 111.83 1i3r s SER 156 Ca 0.65 0.97 0.16 0.00 0.70 0.00 0.00 55.95 58.44 1i3r s SER 156 Cb -0.79 0.96 0.73 0.00 -1.71 0.00 0.00 66.02 65.21 1i3r s SER 156 CO 0.56 -0.22 1.52 0.35 1.20 0.00 0.00 173.24 176.65 1i3r n THR 157 N 2.12 0.80 0.09 6.45 -2.24 -1.26 -2.94 114.28 117.30 1i3r n THR 157 Ca -0.13 0.20 -0.15 0.00 -2.27 0.00 0.00 64.05 61.70 1i3r n THR 157 Cb 0.56 -0.92 -0.09 0.00 -2.10 0.00 0.00 70.33 67.78 1i3r n THR 157 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1i3r h ASP 158 N 0.00 0.47 -1.59 3.42 5.19 -1.99 -3.48 116.42 118.45 1i3r h ASP 158 Ca 0.00 -0.44 -0.46 0.00 -0.62 0.00 0.00 57.03 55.51 1i3r h ASP 158 Cb 0.26 -0.15 0.04 0.00 0.18 0.00 0.00 39.33 39.67 1i3r h ASP 158 CO 0.00 1.29 -0.07 -1.81 -3.12 0.00 0.00 179.24 175.53 1i3r s ASP 159 N -7.12 5.05 0.05 6.45 1.01 -1.15 -5.08 116.67 115.88 1i3r s ASP 159 Ca -0.05 -0.48 -0.21 0.00 0.71 0.00 0.00 52.55 52.52 1i3r s ASP 159 Cb 0.08 -0.19 0.05 0.00 1.01 0.00 0.00 42.92 43.86 1i3r s ASP 159 CO 0.88 -1.32 0.48 0.72 0.21 0.00 0.00 175.17 176.13 1i3r s PHE 160 N -2.74 -0.36 0.18 4.23 -0.71 -1.26 -4.59 117.98 112.73 1i3r s PHE 160 Ca 0.61 0.36 0.06 0.00 -1.04 0.00 0.00 56.93 56.92 1i3r s PHE 160 Cb -0.07 0.30 -0.05 0.00 -1.21 0.00 0.00 43.02 41.99 1i3r s PHE 160 CO 0.39 -0.62 -0.12 0.71 -1.34 0.00 0.00 175.22 174.23 1i3r s TYR 161 N -2.53 1.49 -0.07 3.49 1.51 0.38 -1.18 117.35 120.44 1i3r s TYR 161 Ca -0.05 -0.67 -0.06 0.00 -1.01 0.00 0.00 57.07 55.29 1i3r s TYR 161 Cb -0.01 -0.72 0.02 0.00 -0.11 0.00 0.00 41.96 41.15 1i3r s TYR 161 CO -0.02 0.22 0.18 -0.51 -1.11 0.00 0.00 175.55 174.31 1i3r s ASP 162 N -3.24 -0.19 -0.26 2.29 1.01 0.14 -0.13 116.67 116.29 1i3r s ASP 162 Ca 0.20 0.37 -0.05 0.00 0.71 0.00 0.00 52.55 53.78 1i3r s ASP 162 Cb 0.01 0.35 -0.00 0.00 1.01 0.00 0.00 42.92 44.29 1i3r s ASP 162 CO 0.04 -0.09 0.02 0.00 0.21 0.00 0.00 175.17 175.35 1i3r s GLU 164 N 1.49 3.37 -0.16 0.00 2.12 0.63 -1.74 118.70 124.40 1i3r s GLU 164 Ca 0.04 -0.69 -0.03 0.00 0.36 0.00 0.00 54.97 54.65 1i3r s GLU 164 Cb -0.16 -3.53 -0.02 0.00 0.26 0.00 0.00 34.13 30.68 1i3r s GLU 164 CO -0.00 -0.39 -0.06 0.08 -0.54 0.00 0.00 175.26 174.35 1i3r s VAL 165 N 1.61 3.56 -0.12 3.70 1.01 0.12 -1.05 120.40 129.24 1i3r s VAL 165 Ca 0.05 -0.47 0.03 0.00 0.00 0.00 0.00 61.98 61.59 1i3r s VAL 165 Cb -0.17 -2.56 0.00 0.00 0.00 0.00 0.00 36.38 33.66 1i3r s VAL 165 CO 0.06 0.49 -0.23 -0.62 0.00 0.00 0.00 175.10 174.80 1i3r s ASP 166 N 0.57 3.13 0.01 3.32 2.15 0.17 -0.03 116.67 125.99 1i3r s ASP 166 Ca -0.04 -0.57 0.01 0.00 0.43 0.00 0.00 52.55 52.37 1i3r s ASP 166 Cb -0.15 -1.43 -0.01 0.00 -0.30 0.00 0.00 42.92 41.03 1i3r s ASP 166 CO 0.03 0.13 -0.03 -2.28 -0.17 0.00 0.00 175.17 172.85 1i3r s HIS 167 N 0.53 0.26 -0.00 -5.34 5.65 -1.26 -1.24 115.29 113.90 1i3r s HIS 167 Ca -0.14 -0.29 0.17 0.00 0.25 0.00 0.00 55.06 55.05 1i3r s HIS 167 Cb -0.17 -0.17 0.92 0.00 -1.18 0.00 0.00 32.58 31.98 1i3r s HIS 167 CO 0.04 -0.09 1.45 -1.49 -0.65 0.00 0.00 174.74 174.01 1i3r h TRP 168 N 5.30 0.00 -0.12 3.88 4.06 -1.95 0.16 115.95 127.28 1i3r h TRP 168 Ca -0.29 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.66 1i3r h TRP 168 Cb 1.21 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.37 1i3r h TRP 168 CO 0.54 0.00 0.00 0.41 -3.56 0.00 0.00 178.44 175.83 1i3r n GLY 169 N -1.28 0.24 3.60 1.49 0.00 -1.26 -4.86 105.19 103.12 1i3r n GLY 169 Ca -0.01 -0.44 -0.34 0.00 0.00 0.00 0.00 46.02 45.23 1i3r n GLY 169 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1i3r s LEU 170 N -1.72 3.42 0.23 0.99 1.43 0.57 -4.33 118.68 119.27 1i3r s LEU 170 Ca 0.34 0.02 -0.06 0.00 -1.03 0.00 0.00 54.13 53.41 1i3r s LEU 170 Cb 0.19 -1.80 0.23 0.00 0.03 0.00 0.00 46.19 44.84 1i3r s LEU 170 CO 0.29 0.29 1.78 -0.08 0.23 0.00 0.00 176.35 178.86 1i3r h GLU 171 N 5.81 1.06 -3.37 1.70 4.81 -1.89 -3.45 114.58 119.25 1i3r h GLU 171 Ca -0.43 -0.22 -0.12 0.00 -0.13 0.00 0.00 59.36 58.46 1i3r h GLU 171 Cb 1.19 -0.16 -0.19 0.00 0.63 0.00 0.00 28.75 30.22 1i3r h GLU 171 CO 0.58 0.91 -0.38 -1.21 -0.73 0.00 0.00 179.01 178.18 1i3r s GLU 172 N -5.36 0.63 0.51 1.92 2.02 -1.26 -5.14 118.70 112.02 1i3r s GLU 172 Ca -0.11 -0.43 -0.18 0.00 0.02 0.00 0.00 54.97 54.27 1i3r s GLU 172 Cb 0.15 0.27 -0.13 0.00 0.10 0.00 0.00 34.13 34.52 1i3r s GLU 172 CO 0.83 -0.17 0.13 -2.30 0.02 0.00 0.00 175.26 173.76 1i3r n PRO 173 N 1.08 0.18 -4.12 0.39 -0.02 -1.26 -4.95 135.00 126.30 1i3r n PRO 173 Ca -0.21 0.07 -0.35 0.00 -2.02 0.00 0.00 63.50 61.00 1i3r n PRO 173 Cb 0.57 -1.24 -0.11 0.00 -0.02 0.00 0.00 33.50 32.70 1i3r n PRO 173 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 1i3r s LEU 174 N 3.49 3.50 -0.17 2.45 2.96 0.95 -4.94 118.68 126.93 1i3r s LEU 174 Ca 0.61 -0.06 0.01 0.00 -0.22 0.00 0.00 54.13 54.47 1i3r s LEU 174 Cb -0.50 -1.88 0.02 0.00 0.50 0.00 0.00 46.19 44.33 1i3r s LEU 174 CO 0.62 0.13 -0.20 -0.60 -1.32 0.00 0.00 176.35 174.98 1i3r s ARG 175 N 0.61 3.02 -0.19 1.98 3.52 -1.26 0.15 118.95 126.77 1i3r s ARG 175 Ca 0.01 -0.83 -0.03 0.00 -0.13 0.00 0.00 55.73 54.75 1i3r s ARG 175 Cb -0.14 -2.55 -0.01 0.00 -1.56 0.00 0.00 34.95 30.69 1i3r s ARG 175 CO 0.02 -0.14 -0.05 0.15 -0.81 0.00 0.00 175.30 174.47 1i3r s LYS 176 N 1.13 3.45 0.25 5.12 -0.14 -0.71 -4.94 119.74 123.90 1i3r s LYS 176 Ca 0.01 -0.61 -0.15 0.00 -1.36 0.00 0.00 55.97 53.86 1i3r s LYS 176 Cb -0.14 -2.94 -0.08 0.00 -1.68 0.00 0.00 37.83 32.98 1i3r s LYS 176 CO -0.09 -0.05 0.67 -1.58 -0.76 0.00 0.00 175.35 173.55 1i3r s HIS 177 N 1.09 3.49 -0.14 3.18 2.46 -1.26 -1.57 115.29 122.54 1i3r s HIS 177 Ca 0.01 1.19 -0.13 0.00 0.47 0.00 0.00 55.06 56.60 1i3r s HIS 177 Cb -0.15 -2.49 0.04 0.00 -0.13 0.00 0.00 32.58 29.85 1i3r s HIS 177 CO -0.00 0.24 0.38 -0.46 -2.47 0.00 0.00 174.74 172.43 1i3r s TRP 178 N -1.75 -0.42 0.15 3.88 -0.00 0.81 -4.91 118.94 116.70 1i3r s TRP 178 Ca 0.47 1.02 -0.22 0.00 -0.00 0.00 0.00 56.10 57.37 1i3r s TRP 178 Cb -0.13 0.14 0.07 0.00 -0.00 0.00 0.00 33.47 33.55 1i3r s TRP 178 CO 0.19 -0.20 0.58 -1.83 -0.00 0.00 0.00 176.95 175.69 1i3r s GLU 179 N 0.21 1.25 0.46 5.86 -1.05 -1.26 0.14 118.70 124.31 1i3r s GLU 179 Ca -0.00 -0.48 -0.24 0.00 -0.15 0.00 0.00 54.97 54.11 1i3r s GLU 179 Cb -0.03 0.57 -0.07 0.00 -0.44 0.00 0.00 34.13 34.17 1i3r s GLU 179 CO 0.00 -0.54 1.26 0.12 0.95 0.00 0.00 175.26 177.05 1i3r s PHE 180 N -3.69 2.71 -0.07 4.83 5.36 -1.26 -5.04 117.98 120.82 1i3r s PHE 180 Ca 0.01 1.46 -0.02 0.00 -0.96 0.00 0.00 56.93 57.41 1i3r s PHE 180 Cb -0.01 -3.58 0.03 0.00 -0.34 0.00 0.00 43.02 39.13 1i3r s PHE 180 CO -0.12 -2.04 0.05 -1.83 -1.46 0.00 0.00 175.22 169.82 1i3r s GLU 181 N -2.60 0.10 0.00 10.12 -1.05 -1.26 -5.03 118.70 118.98 1i3r s GLU 181 Ca 0.63 0.25 0.00 0.00 -0.15 0.00 0.00 54.97 55.70 1i3r s GLU 181 Cb -0.35 -0.80 0.00 0.00 -0.44 0.00 0.00 34.13 32.54 1i3r s GLU 181 CO 0.43 -0.37 0.38 0.39 0.95 0.00 0.00 175.26 177.04