#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 2.37 -1.16 0.38 3.01 -1.26 -5.05 119.74 118.03 1i3r s LYS 2 Ca 0.00 -0.82 -0.21 0.00 -1.01 0.00 0.00 55.97 53.93 1i3r s LYS 2 Cb 0.00 -2.38 0.04 0.00 -1.01 0.00 0.00 37.83 34.48 1i3r s LYS 2 CO 0.00 0.58 1.67 -1.21 0.51 0.00 0.00 175.35 176.90 1i3r s GLU 3 N -1.40 3.59 -0.17 1.68 0.41 -1.26 -4.95 118.70 116.60 1i3r s GLU 3 Ca 0.16 -1.47 -0.09 0.00 -0.41 0.00 0.00 54.97 53.16 1i3r s GLU 3 Cb -0.11 -5.41 -0.05 0.00 -1.78 0.00 0.00 34.13 26.79 1i3r s GLU 3 CO 0.06 -2.50 0.14 -1.21 -0.49 0.00 0.00 175.26 171.27 1i3r s GLU 4 N 4.93 3.91 0.21 1.61 2.02 -1.26 -5.08 118.70 125.04 1i3r s GLU 4 Ca 0.54 -0.18 -0.12 0.00 0.02 0.00 0.00 54.97 55.22 1i3r s GLU 4 Cb 0.01 -3.33 0.00 0.00 0.10 0.00 0.00 34.13 30.91 1i3r s GLU 4 CO 0.01 0.48 0.42 -1.01 0.02 0.00 0.00 175.26 175.18 1i3r s HIS 5 N -0.16 0.28 -0.02 1.61 3.76 -1.26 -5.11 115.29 114.39 1i3r s HIS 5 Ca 0.11 -0.63 0.00 0.00 -0.15 0.00 0.00 55.06 54.39 1i3r s HIS 5 Cb -0.11 0.14 0.02 0.00 1.11 0.00 0.00 32.58 33.74 1i3r s HIS 5 CO 0.00 -0.88 0.00 0.99 -0.85 0.00 0.00 174.74 174.01 1i3r s THR 6 N -3.97 0.12 -0.09 1.30 2.01 -1.26 -5.02 115.64 108.74 1i3r s THR 6 Ca 0.18 0.08 0.04 0.00 0.31 0.00 0.00 61.69 62.30 1i3r s THR 6 Cb 0.01 -0.20 -0.00 0.00 0.01 0.00 0.00 72.50 72.31 1i3r s THR 6 CO 0.03 0.11 -0.23 -0.63 -0.69 0.00 0.00 174.62 173.21 1i3r s ILE 7 N 0.81 2.15 -0.04 1.82 1.01 -1.26 -0.55 121.20 125.14 1i3r s ILE 7 Ca -0.08 -1.00 0.02 0.00 0.00 0.00 0.00 60.65 59.60 1i3r s ILE 7 Cb -0.11 -1.81 0.01 0.00 0.01 0.00 0.00 42.46 40.55 1i3r s ILE 7 CO -0.02 0.56 -0.10 -0.63 0.00 0.00 0.00 174.94 174.76 1i3r s ILE 8 N 0.20 0.87 -0.27 2.92 1.01 0.13 -4.94 121.20 121.12 1i3r s ILE 8 Ca -0.14 -0.39 -0.08 0.00 0.00 0.00 0.00 60.65 60.05 1i3r s ILE 8 Cb -0.17 -0.79 -0.02 0.00 0.01 0.00 0.00 42.46 41.50 1i3r s ILE 8 CO 0.07 0.28 0.09 -1.58 0.00 0.00 0.00 174.94 173.80 1i3r s GLN 9 N 0.34 3.50 -0.08 2.79 0.74 -1.26 0.54 119.66 126.23 1i3r s GLN 9 Ca -0.06 -0.59 0.05 0.00 0.05 0.00 0.00 55.36 54.81 1i3r s GLN 9 Cb -0.11 -3.39 -0.00 0.00 1.10 0.00 0.00 33.01 30.61 1i3r s GLN 9 CO 0.01 -0.28 -0.23 0.00 -0.55 0.00 0.00 175.29 174.24 1i3r s ALA 10 N 1.60 2.09 0.01 1.58 0.00 0.70 -4.98 121.76 122.77 1i3r s ALA 10 Ca 0.05 -0.95 -0.13 0.00 0.00 0.00 0.00 51.96 50.93 1i3r s ALA 10 Cb -0.16 -0.73 0.02 0.00 0.00 0.00 0.00 23.12 22.25 1i3r s ALA 10 CO 0.04 0.32 0.28 1.14 0.00 0.00 0.00 175.76 177.55 1i3r s GLN 11 N 0.17 0.71 0.24 0.00 -2.07 -1.26 -0.65 119.66 116.80 1i3r s GLN 11 Ca -0.13 -0.38 -0.22 0.00 -1.82 0.00 0.00 55.36 52.82 1i3r s GLN 11 Cb -0.16 0.31 0.03 0.00 -1.09 0.00 0.00 33.01 32.10 1i3r s GLN 11 CO 0.07 -0.21 0.75 -0.59 -1.32 0.00 0.00 175.29 173.98 1i3r s PHE 12 N -1.94 -0.22 -0.02 9.60 -0.12 -0.79 -4.99 117.98 119.51 1i3r s PHE 12 Ca -0.09 -0.18 0.00 0.00 -0.05 0.00 0.00 56.93 56.61 1i3r s PHE 12 Cb -0.03 0.68 0.02 0.00 -0.63 0.00 0.00 43.02 43.05 1i3r s PHE 12 CO 0.00 -1.12 0.00 -0.47 -0.05 0.00 0.00 175.22 173.59 1i3r s TYR 13 N -3.79 0.19 -0.06 3.49 5.04 -1.26 -1.95 117.35 119.01 1i3r s TYR 13 Ca 0.10 0.02 0.05 0.00 -2.44 0.00 0.00 57.07 54.80 1i3r s TYR 13 Cb -0.05 -0.25 -0.01 0.00 0.35 0.00 0.00 41.96 42.01 1i3r s TYR 13 CO 0.04 -0.07 -0.22 -1.17 -1.34 0.00 0.00 175.55 172.79 1i3r s LEU 14 N 0.62 2.01 0.13 6.97 2.96 0.25 -4.96 118.68 126.67 1i3r s LEU 14 Ca -0.06 -0.46 0.09 0.00 -0.22 0.00 0.00 54.13 53.49 1i3r s LEU 14 Cb -0.09 -1.23 -0.04 0.00 0.50 0.00 0.00 46.19 45.34 1i3r s LEU 14 CO -0.01 0.20 -0.21 -0.76 -1.32 0.00 0.00 176.35 174.25 1i3r s LEU 15 N -0.04 2.36 0.00 -0.68 1.43 -1.26 0.13 118.68 120.62 1i3r s LEU 15 Ca -0.05 -0.77 0.26 0.00 -1.03 0.00 0.00 54.13 52.54 1i3r s LEU 15 Cb -0.13 -0.93 1.56 0.00 0.03 0.00 0.00 46.19 46.72 1i3r s LEU 15 CO 0.04 0.05 1.97 -0.81 0.23 0.00 0.00 176.35 177.82 1i3r n PRO 16 N 0.72 0.93 0.18 1.29 -0.04 -1.26 -4.88 135.00 131.95 1i3r n PRO 16 Ca -0.17 0.00 0.05 0.00 -0.04 0.00 0.00 63.50 63.35 1i3r n PRO 16 Cb 0.55 -1.44 0.51 0.00 -0.04 0.00 0.00 33.50 33.08 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 0.00 0.11 -3.49 3.54 5.19 -2.01 -3.46 116.42 116.30 1i3r h ASP 17 Ca 0.00 -0.01 -0.21 0.00 -0.62 0.00 0.00 57.03 56.19 1i3r h ASP 17 Cb 0.00 -0.03 0.07 0.00 0.18 0.00 0.00 39.33 39.55 1i3r h ASP 17 CO 0.00 0.19 -0.35 0.29 -3.12 0.00 0.00 179.24 176.25 1i3r n LYS 18 N -4.40 -4.10 -4.12 3.56 5.02 0.35 -5.02 118.16 109.44 1i3r n LYS 18 Ca -0.02 0.43 -0.35 0.00 -2.02 0.00 0.00 58.31 56.35 1i3r n LYS 18 Cb 0.18 -4.26 -0.08 0.00 -0.02 0.00 0.00 35.03 30.86 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 -5.67 3.18 0.01 1.97 1.81 -0.73 -4.90 118.95 114.62 1i3r s ARG 19 Ca 0.30 -0.32 -0.03 0.00 -1.72 0.00 0.00 55.73 53.96 1i3r s ARG 19 Cb -0.13 -2.96 -0.01 0.00 -0.45 0.00 0.00 34.95 31.39 1i3r s ARG 19 CO 0.37 0.72 0.04 0.20 -0.68 0.00 0.00 175.30 175.96 1i3r s GLY 20 N -1.15 0.15 -0.00 -3.53 0.00 -1.26 0.88 107.32 102.41 1i3r s GLY 20 Ca 0.16 -0.39 -0.12 0.00 0.00 0.00 0.00 44.72 44.37 1i3r s GLY 20 CO 0.06 -0.49 0.25 -0.54 0.00 0.00 0.00 173.10 172.39 1i3r s GLU 21 N -1.41 0.63 -0.03 2.90 2.02 -0.82 -4.55 118.70 117.43 1i3r s GLU 21 Ca -0.15 -0.30 0.00 0.00 0.02 0.00 0.00 54.97 54.54 1i3r s GLU 21 Cb -0.09 0.27 0.03 0.00 0.10 0.00 0.00 34.13 34.44 1i3r s GLU 21 CO 0.00 -0.17 0.01 0.12 0.02 0.00 0.00 175.26 175.25 1i3r s PHE 22 N -1.49 0.21 0.13 1.61 5.36 -1.26 -1.88 117.98 120.66 1i3r s PHE 22 Ca -0.13 0.06 -0.20 0.00 -0.96 0.00 0.00 56.93 55.70 1i3r s PHE 22 Cb -0.05 -0.37 0.05 0.00 -0.34 0.00 0.00 43.02 42.31 1i3r s PHE 22 CO 0.03 -0.13 0.51 0.00 -1.46 0.00 0.00 175.22 174.17 1i3r s MET 23 N 1.17 1.17 0.09 10.12 0.23 0.18 -0.89 119.30 131.36 1i3r s MET 23 Ca -0.08 -0.53 0.06 0.00 -1.03 0.00 0.00 55.69 54.11 1i3r s MET 23 Cb -0.13 0.53 -0.04 0.00 -1.53 0.00 0.00 34.83 33.66 1i3r s MET 23 CO -0.02 -0.48 -0.08 -0.06 -2.03 0.00 0.00 175.02 172.34 1i3r s PHE 24 N -3.60 2.79 -0.04 3.16 0.40 -0.73 -0.21 117.98 119.74 1i3r s PHE 24 Ca 0.01 -0.13 0.02 0.00 -0.60 0.00 0.00 56.93 56.23 1i3r s PHE 24 Cb 0.00 -1.47 0.02 0.00 0.51 0.00 0.00 43.02 42.08 1i3r s PHE 24 CO -0.11 0.42 -0.06 0.34 0.70 0.00 0.00 175.22 176.51 1i3r s ASP 25 N -2.13 1.07 -0.25 1.36 -1.08 0.19 -1.60 116.67 114.23 1i3r s ASP 25 Ca 0.21 -0.16 -0.00 0.00 -0.52 0.00 0.00 52.55 52.08 1i3r s ASP 25 Cb -0.11 -0.45 0.04 0.00 -1.46 0.00 0.00 42.92 40.93 1i3r s ASP 25 CO 0.14 -0.01 -0.08 0.12 0.52 0.00 0.00 175.17 175.86 1i3r s PHE 26 N 0.67 3.11 -1.32 -5.34 5.36 0.12 0.20 117.98 120.77 1i3r s PHE 26 Ca -0.10 -1.78 -0.12 0.00 -0.96 0.00 0.00 56.93 53.98 1i3r s PHE 26 Cb -0.13 -2.02 0.10 0.00 -0.34 0.00 0.00 43.02 40.63 1i3r s PHE 26 CO 0.01 -0.78 0.52 -0.25 -1.46 0.00 0.00 175.22 173.26 1i3r n ASP 27 N 4.61 -3.22 0.00 6.13 8.00 0.28 -1.12 116.55 131.23 1i3r n ASP 27 Ca -0.16 -0.53 0.00 0.00 0.71 0.00 0.00 54.79 54.81 1i3r n ASP 27 Cb 0.46 -2.68 0.00 0.00 -0.02 0.00 0.00 41.12 38.88 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 -1.15 0.52 3.45 0.44 0.00 -1.26 -5.04 105.19 102.15 1i3r n GLY 28 Ca 0.02 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.76 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 -2.72 3.61 0.02 1.61 1.01 -0.28 -5.04 116.67 114.88 1i3r s ASP 29 Ca 0.00 -0.71 -0.30 0.00 0.71 0.00 0.00 52.55 52.25 1i3r s ASP 29 Cb 0.00 -0.38 -0.04 0.00 1.01 0.00 0.00 42.92 43.51 1i3r s ASP 29 CO 0.00 0.16 1.11 -0.70 0.21 0.00 0.00 175.17 175.94 1i3r s GLU 30 N -2.33 4.48 -0.19 8.23 2.12 -1.26 0.16 118.70 129.90 1i3r s GLU 30 Ca 0.18 1.61 -0.23 0.00 0.36 0.00 0.00 54.97 56.89 1i3r s GLU 30 Cb -0.09 -3.41 -0.20 0.00 0.26 0.00 0.00 34.13 30.68 1i3r s GLU 30 CO 0.09 -0.19 0.34 0.82 -0.54 0.00 0.00 175.26 175.78 1i3r h ILE 31 N 4.68 1.10 -2.32 -3.70 2.04 -1.66 -3.40 117.51 114.25 1i3r h ILE 31 Ca -0.40 -2.20 0.15 0.00 1.00 0.00 0.00 64.86 63.41 1i3r h ILE 31 Cb 1.21 2.46 -0.11 0.00 -0.74 0.00 0.00 36.82 39.64 1i3r h ILE 31 CO 0.79 0.37 0.49 0.72 0.00 0.00 0.00 178.15 180.53 1i3r s PHE 32 N -2.33 -0.21 0.08 1.37 -0.71 -1.25 -1.14 117.98 113.79 1i3r s PHE 32 Ca -0.26 -0.03 -0.03 0.00 -1.04 0.00 0.00 56.93 55.56 1i3r s PHE 32 Cb 0.04 0.60 -0.03 0.00 -1.21 0.00 0.00 43.02 42.42 1i3r s PHE 32 CO 0.61 -0.72 0.06 -3.38 -1.34 0.00 0.00 175.22 170.44 1i3r s HIS 33 N -3.22 0.49 -0.13 3.49 -3.43 -0.90 -1.78 115.29 109.82 1i3r s HIS 33 Ca 0.10 -0.97 -0.01 0.00 -0.80 0.00 0.00 55.06 53.38 1i3r s HIS 33 Cb -0.01 -0.31 -0.02 0.00 -1.43 0.00 0.00 32.58 30.81 1i3r s HIS 33 CO -0.02 -0.47 -0.10 0.08 -2.00 0.00 0.00 174.74 172.23 1i3r s VAL 34 N -3.93 3.33 -0.72 -5.38 1.01 -0.07 -1.79 120.40 112.84 1i3r s VAL 34 Ca 0.11 -0.57 -0.27 0.00 0.00 0.00 0.00 61.98 61.25 1i3r s VAL 34 Cb 0.07 -2.41 0.02 0.00 0.00 0.00 0.00 36.38 34.06 1i3r s VAL 34 CO -0.07 0.52 1.44 -0.62 0.00 0.00 0.00 175.10 176.37 1i3r s ASP 35 N 0.23 5.95 0.66 3.32 -1.08 -0.89 -4.24 116.67 120.61 1i3r s ASP 35 Ca -0.07 -0.30 0.28 0.00 -0.52 0.00 0.00 52.55 51.94 1i3r s ASP 35 Cb -0.15 -2.55 1.53 0.00 -1.46 0.00 0.00 42.92 40.29 1i3r s ASP 35 CO 0.04 -1.97 1.87 0.16 0.52 0.00 0.00 175.17 175.80 1i3r h ILE 36 N 6.28 0.03 0.00 4.11 3.07 -1.91 0.33 117.51 129.43 1i3r h ILE 36 Ca -0.25 0.00 -0.08 0.00 1.55 0.00 0.00 64.86 66.08 1i3r h ILE 36 Cb 1.07 0.63 -0.01 0.00 -0.27 0.00 0.00 36.82 38.24 1i3r h ILE 36 CO 1.27 0.00 -0.54 -0.33 -1.05 0.00 0.00 178.15 177.50 1i3r h GLU 37 N 0.00 0.00 -0.20 0.16 4.39 -1.93 -3.37 114.58 113.63 1i3r h GLU 37 Ca 0.02 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.72 1i3r h GLU 37 Cb 0.78 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.43 1i3r h GLU 37 CO -0.00 0.58 0.00 1.63 -1.16 0.00 0.00 179.01 180.06 1i3r n LYS 38 N -4.59 1.59 -4.20 2.33 5.02 -0.77 -4.92 118.16 112.62 1i3r n LYS 38 Ca -0.15 -0.90 -0.35 0.00 -2.02 0.00 0.00 58.31 54.89 1i3r n LYS 38 Cb 0.41 -1.29 -0.06 0.00 -0.02 0.00 0.00 35.03 34.07 1i3r n LYS 38 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1i3r n SER 39 N 0.17 -0.67 -3.94 4.39 2.88 0.11 -4.92 113.62 111.64 1i3r n SER 39 Ca 0.12 -1.25 -0.15 0.00 -1.33 0.00 0.00 58.87 56.27 1i3r n SER 39 Cb 0.25 -1.83 -0.14 0.00 -0.75 0.00 0.00 64.21 61.74 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 -7.27 0.30 -0.18 -1.46 2.12 -1.23 -4.82 118.70 106.15 1i3r s GLU 40 Ca 0.14 -0.15 -0.26 0.00 0.36 0.00 0.00 54.97 55.05 1i3r s GLU 40 Cb -0.08 -0.28 -0.01 0.00 0.26 0.00 0.00 34.13 34.03 1i3r s GLU 40 CO 0.98 0.08 0.89 0.99 -0.54 0.00 0.00 175.26 177.65 1i3r s THR 41 N -0.14 4.82 -0.29 -1.70 2.01 -1.26 -2.10 115.64 116.98 1i3r s THR 41 Ca 0.01 1.75 0.03 0.00 0.31 0.00 0.00 61.69 63.79 1i3r s THR 41 Cb -0.02 -4.19 0.07 0.00 0.01 0.00 0.00 72.50 68.38 1i3r s THR 41 CO -0.00 -0.03 -0.05 -0.63 -0.69 0.00 0.00 174.62 173.22 1i3r s ILE 42 N 2.45 2.23 0.44 1.82 -1.09 -0.74 -5.01 121.20 121.30 1i3r s ILE 42 Ca 0.40 -1.90 -0.23 0.00 -2.23 0.00 0.00 60.65 56.69 1i3r s ILE 42 Cb -0.16 -2.45 -0.08 0.00 -1.58 0.00 0.00 42.46 38.19 1i3r s ILE 42 CO 0.11 -0.25 1.08 0.26 -1.23 0.00 0.00 174.94 174.91 1i3r s TRP 43 N 1.03 3.09 0.12 3.97 0.52 -1.26 -2.11 118.94 124.30 1i3r s TRP 43 Ca -0.01 1.60 -0.14 0.00 0.02 0.00 0.00 56.10 57.56 1i3r s TRP 43 Cb -0.20 -3.18 -0.03 0.00 -1.15 0.00 0.00 33.47 28.91 1i3r s TRP 43 CO -0.06 -0.92 1.53 -0.09 0.02 0.00 0.00 176.95 177.43 1i3r h ARG 44 N 2.13 0.74 -4.96 4.98 9.65 -1.35 -3.40 114.38 122.18 1i3r h ARG 44 Ca -0.49 -0.28 -0.67 0.00 -1.10 0.00 0.00 59.98 57.44 1i3r h ARG 44 Cb 1.23 -0.04 -0.34 0.00 -1.39 0.00 0.00 29.97 29.42 1i3r h ARG 44 CO 0.61 0.88 -0.80 -0.51 2.80 0.00 0.00 179.97 182.95 1i3r s LEU 45 N -9.28 2.85 0.30 3.80 1.43 -1.26 -5.01 118.68 111.52 1i3r s LEU 45 Ca -0.13 -0.87 0.12 0.00 -1.03 0.00 0.00 54.13 52.22 1i3r s LEU 45 Cb 0.10 -1.58 0.99 0.00 0.03 0.00 0.00 46.19 45.73 1i3r s LEU 45 CO 0.81 -0.09 1.38 1.21 0.23 0.00 0.00 176.35 179.89 1i3r n GLU 46 N 4.61 -0.06 0.17 1.70 0.00 -1.26 0.44 120.64 126.23 1i3r n GLU 46 Ca -0.18 1.25 0.11 0.00 0.00 0.00 0.00 57.16 58.34 1i3r n GLU 46 Cb 0.47 -2.14 0.59 0.00 0.00 0.00 0.00 31.44 30.36 1i3r n GLU 46 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.13 176.28 1i3r n GLU 47 N -5.09 0.14 0.20 5.31 0.28 -1.26 -2.05 120.64 118.17 1i3r n GLU 47 Ca 0.28 0.64 0.08 0.00 -0.16 0.00 0.00 57.16 58.01 1i3r n GLU 47 Cb 0.96 -1.97 0.34 0.00 1.43 0.00 0.00 31.44 32.20 1i3r n GLU 47 CO 0.00 0.00 0.00 0.74 -0.16 0.00 0.00 177.13 177.71 1i3r h PHE 48 N 0.00 0.00 0.00 -1.84 0.04 -0.42 -3.21 116.94 111.51 1i3r h PHE 48 Ca 0.00 0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.76 1i3r h PHE 48 Cb 0.02 0.00 -0.00 0.00 2.20 0.00 0.00 35.95 38.17 1i3r h PHE 48 CO 0.00 0.28 -0.07 0.00 -0.60 0.00 0.00 178.31 177.92 1i3r h ALA 49 N 1.72 1.38 0.00 2.45 0.00 -1.59 -1.95 119.26 121.28 1i3r h ALA 49 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 1i3r h ALA 49 Cb 0.91 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.69 1i3r h ALA 49 CO 0.04 0.08 0.00 1.63 0.00 0.00 0.00 179.25 181.00 1i3r n LYS 50 N -3.72 0.23 -0.00 0.00 4.01 -1.21 -3.59 118.16 113.88 1i3r n LYS 50 Ca -0.02 0.03 0.03 0.00 -0.51 0.00 0.00 58.31 57.83 1i3r n LYS 50 Cb 0.17 -1.50 -0.03 0.00 -0.51 0.00 0.00 35.03 33.15 1i3r n LYS 50 CO 0.00 0.00 0.00 1.19 -1.11 0.00 0.00 177.40 177.48 1i3r n PHE 51 N -1.38 0.00 -3.74 2.13 3.72 -0.74 -5.08 117.46 112.38 1i3r n PHE 51 Ca 0.10 0.00 -0.02 0.00 -0.05 0.00 0.00 57.45 57.48 1i3r n PHE 51 Cb 0.26 -0.00 -0.01 0.00 -0.94 0.00 0.00 39.48 38.79 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 -1.55 -1.80 0.21 4.37 0.00 -1.17 -5.16 121.76 116.65 1i3r s ALA 52 Ca 0.02 0.22 -0.02 0.00 0.00 0.00 0.00 51.96 52.18 1i3r s ALA 52 Cb 0.04 0.58 -0.04 0.00 0.00 0.00 0.00 23.12 23.71 1i3r s ALA 52 CO 0.23 -1.05 0.17 -1.54 0.00 0.00 0.00 175.76 173.57 1i3r s SER 53 N -3.00 0.12 -0.28 0.00 1.04 -1.26 -4.57 113.70 105.75 1i3r s SER 53 Ca 0.14 -1.34 -0.16 0.00 0.48 0.00 0.00 55.95 55.08 1i3r s SER 53 Cb 0.00 0.40 0.09 0.00 0.10 0.00 0.00 66.02 66.62 1i3r s SER 53 CO 0.01 -0.88 0.72 0.12 0.98 0.00 0.00 173.24 174.19 1i3r s PHE 54 N -4.14 -1.03 -0.28 5.02 5.36 -1.26 -5.13 117.98 116.51 1i3r s PHE 54 Ca 0.37 2.04 -0.29 0.00 -0.96 0.00 0.00 56.93 58.09 1i3r s PHE 54 Cb 0.06 0.62 0.00 0.00 -0.34 0.00 0.00 43.02 43.36 1i3r s PHE 54 CO 0.12 -0.51 1.23 -1.21 -1.46 0.00 0.00 175.22 173.39 1i3r s GLU 55 N 1.69 4.00 0.25 10.12 2.02 -1.26 -4.77 118.70 130.75 1i3r s GLU 55 Ca -0.10 1.26 -0.05 0.00 0.02 0.00 0.00 54.97 56.10 1i3r s GLU 55 Cb -0.05 -3.82 0.27 0.00 0.10 0.00 0.00 34.13 30.62 1i3r s GLU 55 CO -0.19 -1.00 1.88 0.00 0.02 0.00 0.00 175.26 175.97 1i3r h ALA 56 N 8.80 1.22 -0.86 5.21 0.00 -1.94 -3.06 119.26 128.62 1i3r h ALA 56 Ca -0.25 -0.12 0.07 0.00 0.00 0.00 0.00 54.91 54.62 1i3r h ALA 56 Cb 1.09 -0.35 -0.07 0.00 0.00 0.00 0.00 17.79 18.46 1i3r h ALA 56 CO 1.02 0.64 0.53 1.96 0.00 0.00 0.00 179.25 183.40 1i3r h GLN 57 N 1.22 0.91 -0.33 0.00 1.08 -1.92 0.11 115.11 116.18 1i3r h GLN 57 Ca 0.31 -0.05 0.07 0.00 -1.45 0.00 0.00 58.65 57.53 1i3r h GLN 57 Cb 0.01 -0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 27.22 1i3r h GLN 57 CO -0.05 0.60 0.23 0.78 -0.95 0.00 0.00 178.83 179.44 1i3r h GLY 58 N 0.94 0.16 0.96 3.46 0.00 -1.96 0.36 103.07 106.98 1i3r h GLY 58 Ca 0.39 -0.05 -0.21 0.00 0.00 0.00 0.00 47.33 47.46 1i3r h GLY 58 CO -0.20 0.04 -0.84 0.00 0.00 0.00 0.00 176.54 175.54 1i3r h ALA 59 N 1.83 0.06 -0.23 3.60 0.00 -0.91 -1.83 119.26 121.79 1i3r h ALA 59 Ca 0.15 -0.65 -0.02 0.00 0.00 0.00 0.00 54.91 54.39 1i3r h ALA 59 Cb 0.44 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1i3r h ALA 59 CO -0.02 0.50 0.05 -0.07 0.00 0.00 0.00 179.25 179.71 1i3r h LEU 60 N 0.07 0.28 0.40 0.00 3.38 -0.09 -0.53 115.31 118.82 1i3r h LEU 60 Ca -0.11 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.81 1i3r h LEU 60 Cb 1.54 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 42.22 1i3r h LEU 60 CO 0.16 0.30 -0.19 0.00 0.09 0.00 0.00 178.44 178.80 1i3r h ALA 61 N 1.75 -0.54 -0.78 1.53 0.00 -0.19 -0.83 119.26 120.20 1i3r h ALA 61 Ca 0.08 -0.15 0.13 0.00 0.00 0.00 0.00 54.91 54.97 1i3r h ALA 61 Cb 0.13 0.21 -0.09 0.00 0.00 0.00 0.00 17.79 18.04 1i3r h ALA 61 CO -0.00 -0.74 0.36 -0.91 0.00 0.00 0.00 179.25 177.96 1i3r h ASN 62 N -0.66 0.42 -0.65 0.00 4.21 -0.64 -0.28 115.58 117.97 1i3r h ASN 62 Ca -0.05 0.09 0.02 0.00 1.21 0.00 0.00 56.30 57.57 1i3r h ASN 62 Cb 0.48 0.03 -0.04 0.00 -1.12 0.00 0.00 38.32 37.67 1i3r h ASN 62 CO 0.09 0.19 0.41 0.40 -1.29 0.00 0.00 177.43 177.23 1i3r h ILE 63 N 0.55 1.11 -0.83 2.81 1.08 -0.92 -1.35 117.51 119.97 1i3r h ILE 63 Ca 0.41 -0.28 0.06 0.00 -0.39 0.00 0.00 64.86 64.67 1i3r h ILE 63 Cb 0.57 0.22 -0.06 0.00 -3.07 0.00 0.00 36.82 34.47 1i3r h ILE 63 CO -0.35 0.15 0.51 0.00 -0.69 0.00 0.00 178.15 177.77 1i3r h ALA 64 N 1.26 1.15 -0.76 1.87 0.00 0.40 0.67 119.26 123.86 1i3r h ALA 64 Ca 0.25 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 1i3r h ALA 64 Cb -0.02 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 17.52 1i3r h ALA 64 CO -0.08 0.24 0.45 0.28 0.00 0.00 0.00 179.25 180.13 1i3r h VAL 65 N 0.92 1.22 -0.09 0.00 2.07 -0.34 -1.62 116.25 118.42 1i3r h VAL 65 Ca 0.37 -0.49 -0.06 0.00 0.82 0.00 0.00 66.70 67.34 1i3r h VAL 65 Cb 0.19 0.16 -0.01 0.00 -1.52 0.00 0.00 31.29 30.11 1i3r h VAL 65 CO -0.18 0.23 -0.23 0.78 0.02 0.00 0.00 177.57 178.19 1i3r h ASN 66 N 1.05 0.14 -0.32 0.57 -0.26 -0.10 -1.08 115.58 115.58 1i3r h ASN 66 Ca 0.27 -0.04 -0.09 0.00 -0.56 0.00 0.00 56.30 55.89 1i3r h ASN 66 Cb -0.03 -0.04 -0.01 0.00 -1.06 0.00 0.00 38.32 37.19 1i3r h ASN 66 CO -0.05 0.38 -0.16 0.50 -1.06 0.00 0.00 177.43 177.04 1i3r h LYS 67 N 0.13 0.67 -0.27 0.81 3.64 -0.29 0.11 116.57 121.38 1i3r h LYS 67 Ca 0.02 -0.29 -0.05 0.00 -1.27 0.00 0.00 60.65 59.06 1i3r h LYS 67 Cb 0.49 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.28 1i3r h LYS 67 CO 0.03 0.89 -0.01 0.00 -2.27 0.00 0.00 179.45 178.09 1i3r h ALA 68 N 0.77 0.37 -0.40 5.00 0.00 -1.03 -2.83 119.26 121.13 1i3r h ALA 68 Ca 0.07 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.70 1i3r h ALA 68 Cb 0.69 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.36 1i3r h ALA 68 CO 0.05 0.12 0.08 -0.91 0.00 0.00 0.00 179.25 178.59 1i3r h ASN 69 N 0.27 0.56 -0.91 0.00 2.35 -1.13 -2.40 115.58 114.31 1i3r h ASN 69 Ca 0.08 -0.09 0.02 0.00 -0.55 0.00 0.00 56.30 55.76 1i3r h ASN 69 Cb 0.45 -0.15 -0.05 0.00 0.05 0.00 0.00 38.32 38.62 1i3r h ASN 69 CO 0.02 0.58 0.60 0.25 -1.65 0.00 0.00 177.43 177.23 1i3r h LEU 70 N 0.59 1.02 -0.58 1.61 5.85 -0.53 -0.65 115.31 122.61 1i3r h LEU 70 Ca 0.13 -0.02 -0.06 0.00 0.84 0.00 0.00 57.88 58.77 1i3r h LEU 70 Cb 0.26 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.02 1i3r h LEU 70 CO 0.00 0.72 0.12 0.44 -0.34 0.00 0.00 178.44 179.38 1i3r h ASP 71 N 1.20 0.90 -0.36 1.25 3.32 -1.29 -1.09 116.42 120.36 1i3r h ASP 71 Ca 0.35 -0.25 -0.00 0.00 0.02 0.00 0.00 57.03 57.15 1i3r h ASP 71 Cb -0.07 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 39.22 1i3r h ASP 71 CO -0.09 0.92 0.21 0.58 -1.72 0.00 0.00 179.24 179.14 1i3r h VAL 72 N 0.85 1.13 -0.64 -1.35 2.07 -1.26 -1.82 116.25 115.24 1i3r h VAL 72 Ca 0.18 -0.30 0.00 0.00 0.82 0.00 0.00 66.70 67.40 1i3r h VAL 72 Cb 0.38 0.67 -0.03 0.00 -1.52 0.00 0.00 31.29 30.79 1i3r h VAL 72 CO 0.01 0.13 0.40 0.24 0.02 0.00 0.00 177.57 178.37 1i3r h MET 73 N 0.47 0.85 -0.65 1.57 2.86 -0.89 0.17 114.93 119.30 1i3r h MET 73 Ca 0.13 -0.06 -0.05 0.00 -2.06 0.00 0.00 59.70 57.66 1i3r h MET 73 Cb 0.02 -0.19 -0.03 0.00 0.06 0.00 0.00 31.60 31.46 1i3r h MET 73 CO -0.02 0.57 0.21 0.87 1.06 0.00 0.00 176.91 179.60 1i3r h LYS 74 N 0.87 1.01 -0.13 1.72 1.57 -0.55 -2.11 116.57 118.94 1i3r h LYS 74 Ca 0.23 -0.21 -0.02 0.00 -1.87 0.00 0.00 60.65 58.78 1i3r h LYS 74 Cb -0.07 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.08 1i3r h LYS 74 CO -0.05 0.88 0.02 0.93 -0.57 0.00 0.00 179.45 180.66 1i3r h GLU 75 N 0.94 0.22 0.00 3.15 4.39 -0.52 0.39 114.58 123.16 1i3r h GLU 75 Ca 0.21 -0.06 0.00 0.00 0.34 0.00 0.00 59.36 59.85 1i3r h GLU 75 Cb 0.28 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 28.91 1i3r h GLU 75 CO -0.01 0.41 0.00 -0.09 -1.16 0.00 0.00 179.01 178.16 1i3r h ARG 76 N 0.00 0.00 -0.14 2.33 2.43 -0.54 -2.16 114.38 116.31 1i3r h ARG 76 Ca 0.04 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 1i3r h ARG 76 Cb 0.29 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.84 1i3r h ARG 76 CO 0.00 0.00 0.00 -1.13 -1.51 0.00 0.00 179.97 177.33 1i3r n SER 77 N -3.03 2.25 -3.68 -3.80 3.41 -0.81 -4.99 113.62 102.97 1i3r n SER 77 Ca -0.02 -1.84 -0.23 0.00 -0.26 0.00 0.00 58.87 56.52 1i3r n SER 77 Cb 0.10 -0.09 0.05 0.00 -0.26 0.00 0.00 64.21 64.01 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 0.07 -3.36 -2.61 4.04 5.15 -0.81 -2.24 115.26 115.50 1i3r n ASN 78 Ca 0.05 -0.71 -0.13 0.00 -0.60 0.00 0.00 54.58 53.19 1i3r n ASN 78 Cb 0.30 -4.44 -0.00 0.00 -0.53 0.00 0.00 39.78 35.10 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 -3.01 -3.70 -4.66 1.20 4.13 0.08 -4.91 115.26 104.40 1i3r n ASN 79 Ca -0.15 0.11 -0.43 0.00 1.68 0.00 0.00 54.58 55.80 1i3r n ASN 79 Cb 0.61 -3.13 -0.03 0.00 -1.54 0.00 0.00 39.78 35.69 1i3r n ASN 79 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 1i3r s THR 80 N -2.63 4.74 0.44 3.41 2.01 -0.95 -5.03 115.64 117.63 1i3r s THR 80 Ca 0.07 1.89 0.01 0.00 0.31 0.00 0.00 61.69 63.97 1i3r s THR 80 Cb -0.04 -4.25 -0.00 0.00 0.01 0.00 0.00 72.50 68.22 1i3r s THR 80 CO 0.09 -0.12 0.65 -2.16 -0.69 0.00 0.00 174.62 172.39 1i3r s PRO 81 N 2.92 3.07 0.38 4.92 0.04 -1.26 -5.03 135.00 140.04 1i3r s PRO 81 Ca 0.42 -0.55 0.08 0.00 0.04 0.00 0.00 61.00 60.99 1i3r s PRO 81 Cb -0.15 -2.59 -0.03 0.00 0.04 0.00 0.00 34.50 31.77 1i3r s PRO 81 CO 0.08 -0.23 0.28 -0.51 0.04 0.00 0.00 177.00 176.65 1i3r s ASP 82 N -4.21 4.95 0.42 6.66 1.01 -1.26 -5.11 116.67 119.12 1i3r s ASP 82 Ca 0.48 -0.73 -0.22 0.00 0.71 0.00 0.00 52.55 52.79 1i3r s ASP 82 Cb -0.10 -0.70 -0.10 0.00 1.01 0.00 0.00 42.92 43.03 1i3r s ASP 82 CO 0.37 -0.48 0.97 0.00 0.21 0.00 0.00 175.17 176.24 1i3r s ALA 83 N -2.43 3.05 0.29 5.23 0.00 -1.26 -5.02 121.76 121.61 1i3r s ALA 83 Ca 0.43 0.48 -0.29 0.00 0.00 0.00 0.00 51.96 52.57 1i3r s ALA 83 Cb -0.03 -3.18 -0.10 0.00 0.00 0.00 0.00 23.12 19.81 1i3r s ALA 83 CO 0.26 0.05 1.15 -0.80 0.00 0.00 0.00 175.76 176.41 1i3r s ASN 84 N -2.00 7.15 -0.38 0.00 0.01 -1.26 -4.95 114.94 113.52 1i3r s ASN 84 Ca 0.60 2.36 -0.09 0.00 -0.71 0.00 0.00 52.86 55.03 1i3r s ASN 84 Cb -0.13 -2.63 0.05 0.00 0.41 0.00 0.00 41.25 38.95 1i3r s ASN 84 CO 0.17 -0.24 0.19 -0.69 -1.51 0.00 0.00 177.10 175.03 1i3r s VAL 85 N -1.12 4.22 0.60 1.60 1.01 0.08 -4.73 120.40 122.06 1i3r s VAL 85 Ca 0.46 -1.12 -0.19 0.00 0.00 0.00 0.00 61.98 61.13 1i3r s VAL 85 Cb -0.34 -3.44 -0.03 0.00 0.00 0.00 0.00 36.38 32.57 1i3r s VAL 85 CO 0.44 -0.31 1.21 0.00 0.00 0.00 0.00 175.10 176.44 1i3r s ALA 86 N 1.47 2.51 0.37 5.51 0.00 -1.26 -1.86 121.76 128.50 1i3r s ALA 86 Ca 0.01 1.02 -0.07 0.00 0.00 0.00 0.00 51.96 52.93 1i3r s ALA 86 Cb -0.20 -3.46 -0.05 0.00 0.00 0.00 0.00 23.12 19.40 1i3r s ALA 86 CO 0.04 -1.23 0.68 -1.25 0.00 0.00 0.00 175.76 174.00 1i3r s PRO 87 N -3.36 3.66 -0.06 0.00 0.04 -1.26 -4.50 135.00 129.51 1i3r s PRO 87 Ca 0.78 0.19 -0.16 0.00 0.04 0.00 0.00 61.00 61.85 1i3r s PRO 87 Cb -0.31 -2.50 -0.05 0.00 0.04 0.00 0.00 34.50 31.68 1i3r s PRO 87 CO 0.34 0.03 0.41 -1.21 0.04 0.00 0.00 177.00 176.61 1i3r s GLU 88 N -3.96 4.09 -0.08 4.56 2.02 -0.18 -4.91 118.70 120.25 1i3r s GLU 88 Ca 0.47 0.37 0.05 0.00 0.02 0.00 0.00 54.97 55.88 1i3r s GLU 88 Cb -0.10 -3.32 -0.00 0.00 0.10 0.00 0.00 34.13 30.80 1i3r s GLU 88 CO 0.34 0.46 -0.24 0.08 0.02 0.00 0.00 175.26 175.92 1i3r s VAL 89 N -0.32 2.01 -0.03 2.63 1.01 -1.26 -1.27 120.40 123.16 1i3r s VAL 89 Ca 0.23 -1.02 0.02 0.00 0.00 0.00 0.00 61.98 61.21 1i3r s VAL 89 Cb -0.16 -1.72 0.01 0.00 0.00 0.00 0.00 36.38 34.51 1i3r s VAL 89 CO 0.11 0.55 -0.06 -0.89 0.00 0.00 0.00 175.10 174.81 1i3r s THR 90 N 0.12 0.62 -0.21 3.92 2.01 -0.00 -4.96 115.64 117.14 1i3r s THR 90 Ca -0.12 -0.24 -0.00 0.00 0.31 0.00 0.00 61.69 61.65 1i3r s THR 90 Cb -0.16 -0.59 0.02 0.00 0.01 0.00 0.00 72.50 71.78 1i3r s THR 90 CO 0.06 0.22 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.38 1i3r s VAL 91 N 0.47 2.43 0.11 3.82 1.01 -1.26 0.20 120.40 127.18 1i3r s VAL 91 Ca -0.07 -0.95 0.00 0.00 0.00 0.00 0.00 61.98 60.96 1i3r s VAL 91 Cb -0.10 -2.12 -0.04 0.00 0.00 0.00 0.00 36.38 34.11 1i3r s VAL 91 CO 0.00 0.40 -0.01 -1.48 0.00 0.00 0.00 175.10 174.02 1i3r s LEU 92 N 1.31 2.21 0.29 3.92 2.34 -0.74 -4.96 118.68 123.04 1i3r s LEU 92 Ca 0.03 -1.10 -0.26 0.00 0.06 0.00 0.00 54.13 52.86 1i3r s LEU 92 Cb -0.15 0.11 -0.09 0.00 -0.56 0.00 0.00 46.19 45.50 1i3r s LEU 92 CO -0.09 -0.60 0.90 -0.94 -1.06 0.00 0.00 176.35 174.56 1i3r s SER 93 N -3.04 7.34 0.38 1.48 1.04 -1.26 -0.07 113.70 119.56 1i3r s SER 93 Ca 0.17 1.78 0.14 0.00 0.48 0.00 0.00 55.95 58.52 1i3r s SER 93 Cb 0.07 -2.56 0.75 0.00 0.10 0.00 0.00 66.02 64.39 1i3r s SER 93 CO -0.02 -0.01 1.83 -0.09 0.98 0.00 0.00 173.24 175.93 1i3r h ARG 94 N 3.38 0.00 -3.42 4.02 2.43 -1.05 -3.46 114.38 116.29 1i3r h ARG 94 Ca -0.47 0.00 -0.05 0.00 -0.81 0.00 0.00 59.98 58.66 1i3r h ARG 94 Cb 1.19 0.00 -0.12 0.00 -0.42 0.00 0.00 29.97 30.63 1i3r h ARG 94 CO 0.65 0.36 -0.06 -1.54 -1.51 0.00 0.00 179.97 177.87 1i3r s SER 95 N -6.87 -0.21 0.03 -3.80 1.04 -1.26 -5.05 113.70 97.57 1i3r s SER 95 Ca -0.03 -0.45 -0.37 0.00 0.48 0.00 0.00 55.95 55.59 1i3r s SER 95 Cb 0.14 0.51 -0.19 0.00 0.10 0.00 0.00 66.02 66.59 1i3r s SER 95 CO 0.72 -0.94 0.95 -2.65 0.98 0.00 0.00 173.24 172.29 1i3r n PRO 96 N -0.27 0.00 -3.50 4.02 -0.02 -1.26 -4.90 135.00 129.07 1i3r n PRO 96 Ca -0.13 0.00 -0.37 0.00 -2.02 0.00 0.00 63.50 60.98 1i3r n PRO 96 Cb 0.63 -1.36 -0.08 0.00 -0.02 0.00 0.00 33.50 32.66 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 -0.13 5.27 -0.09 -1.45 1.01 -1.26 -5.04 120.40 118.70 1i3r s VAL 97 Ca 0.83 0.48 0.03 0.00 0.00 0.00 0.00 61.98 63.32 1i3r s VAL 97 Cb -1.17 -3.63 0.01 0.00 0.00 0.00 0.00 36.38 31.59 1i3r s VAL 97 CO 0.54 0.29 -0.17 0.20 0.00 0.00 0.00 175.10 175.96 1i3r s ASN 98 N 1.07 2.42 0.34 3.32 0.01 -1.26 -5.03 114.94 115.79 1i3r s ASN 98 Ca 0.14 -0.43 -0.24 0.00 -0.71 0.00 0.00 52.86 51.62 1i3r s ASN 98 Cb -0.14 -1.10 -0.15 0.00 0.41 0.00 0.00 41.25 40.27 1i3r s ASN 98 CO 0.07 0.07 0.46 0.18 -1.51 0.00 0.00 177.10 176.37 1i3r n LEU 99 N 3.84 -0.98 0.00 0.60 4.77 -1.26 -1.10 117.00 122.86 1i3r n LEU 99 Ca -0.21 0.98 0.00 0.00 -0.03 0.00 0.00 56.01 56.75 1i3r n LEU 99 Cb 0.52 -1.02 0.00 0.00 -2.33 0.00 0.00 43.42 40.59 1i3r n LEU 99 CO 0.26 -3.12 0.00 0.61 -1.33 0.00 0.00 177.39 173.81 1i3r n GLY 100 N 1.94 0.53 3.37 -0.72 0.00 0.42 -4.93 105.19 105.80 1i3r n GLY 100 Ca 0.13 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.72 1i3r n GLY 100 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1i3r s GLU 101 N -0.32 2.90 -0.25 1.61 2.02 -0.26 -4.82 118.70 119.58 1i3r s GLU 101 Ca 0.00 -1.36 -0.42 0.00 0.02 0.00 0.00 54.97 53.21 1i3r s GLU 101 Cb 0.00 -4.05 -0.18 0.00 0.10 0.00 0.00 34.13 30.00 1i3r s GLU 101 CO 0.00 -1.00 1.53 -2.30 0.02 0.00 0.00 175.26 173.50 1i3r n PRO 102 N 5.14 0.59 -1.21 0.39 -0.02 -1.26 -4.29 135.00 134.34 1i3r n PRO 102 Ca -0.12 0.21 0.00 0.00 -2.02 0.00 0.00 63.50 61.58 1i3r n PRO 102 Cb 0.44 -1.80 0.00 0.00 -0.02 0.00 0.00 33.50 32.11 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 3.86 0.90 -3.88 2.55 2.85 -0.49 -4.98 115.26 116.07 1i3r n ASN 103 Ca 0.26 -0.61 -0.18 0.00 -0.11 0.00 0.00 54.58 53.94 1i3r n ASN 103 Cb 0.07 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 40.93 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 -0.98 0.36 -0.07 -1.44 1.01 -1.26 -1.54 121.20 117.27 1i3r s ILE 104 Ca 0.00 -0.07 -0.13 0.00 0.00 0.00 0.00 60.65 60.45 1i3r s ILE 104 Cb 0.00 -0.39 -0.05 0.00 0.01 0.00 0.00 42.46 42.03 1i3r s ILE 104 CO 0.00 0.16 0.31 -0.76 0.00 0.00 0.00 174.94 174.65 1i3r s LEU 105 N 0.64 4.39 -0.19 2.97 1.43 0.30 -0.37 118.68 127.85 1i3r s LEU 105 Ca -0.07 0.72 -0.04 0.00 -1.03 0.00 0.00 54.13 53.71 1i3r s LEU 105 Cb -0.11 -2.41 -0.02 0.00 0.03 0.00 0.00 46.19 43.69 1i3r s LEU 105 CO -0.01 0.28 -0.03 -0.63 0.23 0.00 0.00 176.35 176.20 1i3r s ILE 106 N -0.64 3.73 -0.45 -0.59 1.01 0.89 -1.38 121.20 123.78 1i3r s ILE 106 Ca 0.20 -0.39 -0.08 0.00 0.00 0.00 0.00 60.65 60.37 1i3r s ILE 106 Cb -0.15 -2.67 0.11 0.00 0.01 0.00 0.00 42.46 39.77 1i3r s ILE 106 CO 0.09 0.45 0.30 0.00 0.00 0.00 0.00 174.94 175.78 1i3r s PHE 108 N 1.34 3.20 -0.28 0.00 5.36 0.13 -1.69 117.98 126.04 1i3r s PHE 108 Ca 0.05 0.70 -0.06 0.00 -0.96 0.00 0.00 56.93 56.66 1i3r s PHE 108 Cb -0.25 -3.14 0.01 0.00 -0.34 0.00 0.00 43.02 39.30 1i3r s PHE 108 CO -0.01 -0.54 0.04 0.42 -1.46 0.00 0.00 175.22 173.67 1i3r s ILE 109 N 2.83 3.74 0.19 3.12 1.01 0.09 -0.82 121.20 131.35 1i3r s ILE 109 Ca 0.29 -0.71 0.07 0.00 0.00 0.00 0.00 60.65 60.30 1i3r s ILE 109 Cb -0.14 -2.90 -0.05 0.00 0.01 0.00 0.00 42.46 39.38 1i3r s ILE 109 CO 0.13 0.14 -0.14 -0.62 0.00 0.00 0.00 174.94 174.45 1i3r s ASP 110 N 1.47 2.38 -1.26 3.58 2.15 -0.40 0.12 116.67 124.72 1i3r s ASP 110 Ca 0.03 -1.01 -0.10 0.00 0.43 0.00 0.00 52.55 51.90 1i3r s ASP 110 Cb -0.17 -0.11 -0.01 0.00 -0.30 0.00 0.00 42.92 42.34 1i3r s ASP 110 CO 0.01 -0.20 0.65 0.29 -0.17 0.00 0.00 175.17 175.74 1i3r n LYS 111 N -0.30 -2.63 -4.33 4.34 5.02 -0.88 -1.01 118.16 118.37 1i3r n LYS 111 Ca -0.09 0.47 -0.17 0.00 -2.02 0.00 0.00 58.31 56.50 1i3r n LYS 111 Cb 0.60 -4.48 -0.10 0.00 -0.02 0.00 0.00 35.03 31.03 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 -3.68 1.57 -0.27 2.13 -0.71 -1.11 -4.32 117.98 111.59 1i3r s PHE 112 Ca 0.22 -1.20 -0.27 0.00 -1.04 0.00 0.00 56.93 54.64 1i3r s PHE 112 Cb -0.08 -0.92 0.17 0.00 -1.21 0.00 0.00 43.02 40.99 1i3r s PHE 112 CO 0.86 -0.35 1.29 0.45 -1.34 0.00 0.00 175.22 176.13 1i3r s SER 113 N -3.34 -0.16 1.01 1.98 0.15 -0.78 -0.83 113.70 111.74 1i3r s SER 113 Ca 0.37 0.27 -0.12 0.00 0.70 0.00 0.00 55.95 57.17 1i3r s SER 113 Cb 0.07 0.25 0.19 0.00 -1.71 0.00 0.00 66.02 64.83 1i3r s SER 113 CO 0.14 -0.09 1.08 -2.16 1.20 0.00 0.00 173.24 173.41 1i3r s PRO 114 N -0.36 0.33 -1.32 5.44 0.04 -1.26 -0.75 135.00 137.12 1i3r s PRO 114 Ca 0.06 0.81 -0.16 0.00 0.04 0.00 0.00 61.00 61.75 1i3r s PRO 114 Cb -0.03 -1.70 0.00 0.00 0.04 0.00 0.00 34.50 32.81 1i3r s PRO 114 CO -0.10 -2.87 2.17 -0.35 0.04 0.00 0.00 177.00 175.89 1i3r n PRO 115 N -4.32 2.58 -3.71 0.56 -0.04 -1.26 -4.79 135.00 124.02 1i3r n PRO 115 Ca 0.06 -2.45 -0.11 0.00 -0.04 0.00 0.00 63.50 60.95 1i3r n PRO 115 Cb 0.55 -3.22 -0.11 0.00 -0.04 0.00 0.00 33.50 30.68 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 3.58 -0.02 0.02 0.52 -7.23 -1.26 -5.01 120.40 110.99 1i3r s VAL 116 Ca 0.49 0.09 -0.24 0.00 -1.81 0.00 0.00 61.98 60.51 1i3r s VAL 116 Cb 0.14 -0.57 0.06 0.00 0.56 0.00 0.00 36.38 36.56 1i3r s VAL 116 CO -0.05 0.04 0.55 0.68 -0.31 0.00 0.00 175.10 176.01 1i3r s VAL 117 N 1.24 0.02 -0.20 1.32 -7.23 -1.26 -4.74 120.40 109.54 1i3r s VAL 117 Ca -0.08 -0.18 -0.03 0.00 -1.81 0.00 0.00 61.98 59.88 1i3r s VAL 117 Cb -0.08 -0.95 -0.01 0.00 0.56 0.00 0.00 36.38 35.90 1i3r s VAL 117 CO -0.11 -0.10 -0.07 0.20 -0.31 0.00 0.00 175.10 174.72 1i3r s ASN 118 N -1.74 4.18 -0.10 4.85 0.01 -0.62 -4.98 114.94 116.54 1i3r s ASN 118 Ca -0.07 -0.39 0.04 0.00 -0.71 0.00 0.00 52.86 51.72 1i3r s ASN 118 Cb -0.01 -1.70 -0.00 0.00 0.41 0.00 0.00 41.25 39.95 1i3r s ASN 118 CO 0.02 0.02 -0.23 -0.69 -1.51 0.00 0.00 177.10 174.70 1i3r s VAL 119 N 1.25 2.16 -0.12 1.60 1.01 -1.26 -0.12 120.40 124.92 1i3r s VAL 119 Ca 0.03 -0.99 0.00 0.00 0.00 0.00 0.00 61.98 61.02 1i3r s VAL 119 Cb -0.14 -1.83 0.02 0.00 0.00 0.00 0.00 36.38 34.43 1i3r s VAL 119 CO -0.03 0.56 -0.11 -0.89 0.00 0.00 0.00 175.10 174.63 1i3r s THR 120 N 0.32 1.26 0.05 3.92 2.01 0.14 -4.98 115.64 118.36 1i3r s THR 120 Ca -0.18 -0.45 -0.22 0.00 0.31 0.00 0.00 61.69 61.16 1i3r s THR 120 Cb -0.18 -1.22 -0.06 0.00 0.01 0.00 0.00 72.50 71.05 1i3r s THR 120 CO 0.08 0.40 0.64 0.26 -0.69 0.00 0.00 174.62 175.32 1i3r s TRP 121 N 1.48 3.76 -0.08 4.92 0.52 -1.26 0.39 118.94 128.66 1i3r s TRP 121 Ca 0.02 1.33 0.01 0.00 0.02 0.00 0.00 56.10 57.48 1i3r s TRP 121 Cb -0.13 -2.63 0.02 0.00 -1.15 0.00 0.00 33.47 29.58 1i3r s TRP 121 CO -0.07 0.44 -0.11 -0.51 0.02 0.00 0.00 176.95 176.71 1i3r s LEU 122 N -0.59 1.52 -0.20 2.99 1.43 0.14 -1.35 118.68 122.63 1i3r s LEU 122 Ca 0.32 -0.32 -0.03 0.00 -1.03 0.00 0.00 54.13 53.08 1i3r s LEU 122 Cb -0.20 -0.86 -0.00 0.00 0.03 0.00 0.00 46.19 45.16 1i3r s LEU 122 CO 0.20 -0.01 -0.08 -0.60 0.23 0.00 0.00 176.35 176.08 1i3r s ARG 123 N 1.01 3.30 -1.57 1.70 3.52 -0.10 -0.26 118.95 126.55 1i3r s ARG 123 Ca -0.08 -0.67 -0.13 0.00 -0.13 0.00 0.00 55.73 54.72 1i3r s ARG 123 Cb -0.15 -2.89 0.10 0.00 -1.56 0.00 0.00 34.95 30.45 1i3r s ARG 123 CO -0.01 -0.16 0.81 0.09 -0.81 0.00 0.00 175.30 175.23 1i3r n ASN 124 N 4.64 -3.39 -0.37 -2.12 3.02 0.13 0.09 115.26 117.26 1i3r n ASN 124 Ca -0.19 -0.90 -0.05 0.00 -0.03 0.00 0.00 54.58 53.41 1i3r n ASN 124 Cb 0.51 -3.34 -0.02 0.00 -0.61 0.00 0.00 39.78 36.32 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 -1.61 0.67 3.26 7.41 0.00 -1.26 -5.00 105.19 108.66 1i3r n GLY 125 Ca -0.01 -0.24 -0.32 0.00 0.00 0.00 0.00 46.02 45.45 1i3r n GLY 125 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1i3r s ARG 126 N -1.87 2.90 0.23 1.61 3.52 0.11 -5.07 118.95 120.39 1i3r s ARG 126 Ca 0.00 -0.86 -0.31 0.00 -0.13 0.00 0.00 55.73 54.43 1i3r s ARG 126 Cb 0.00 -2.29 -0.14 0.00 -1.56 0.00 0.00 34.95 30.96 1i3r s ARG 126 CO 0.00 0.27 1.38 -2.30 -0.81 0.00 0.00 175.30 173.84 1i3r n PRO 127 N 3.28 1.95 -5.19 5.12 -0.02 -1.26 -0.92 135.00 137.96 1i3r n PRO 127 Ca -0.18 0.70 -0.31 0.00 -2.02 0.00 0.00 63.50 61.68 1i3r n PRO 127 Cb 0.53 -2.34 -0.17 0.00 -0.02 0.00 0.00 33.50 31.50 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 -0.07 1.98 0.00 -1.45 1.01 -0.45 -4.86 120.40 116.55 1i3r s VAL 128 Ca 0.69 -1.00 0.00 0.00 0.00 0.00 0.00 61.98 61.67 1i3r s VAL 128 Cb -0.67 -1.69 0.00 0.00 0.00 0.00 0.00 36.38 34.02 1i3r s VAL 128 CO 0.50 0.55 0.00 0.35 0.00 0.00 0.00 175.10 176.50 1i3r n THR 129 N 3.24 0.00 -3.15 3.92 -2.24 -1.26 -4.51 114.28 110.29 1i3r n THR 129 Ca -0.18 -0.22 -0.39 0.00 -2.27 0.00 0.00 64.05 60.98 1i3r n THR 129 Cb 0.52 0.72 -0.05 0.00 -2.10 0.00 0.00 70.33 69.43 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 -1.46 4.39 -0.17 -0.78 0.41 -1.26 -4.07 118.70 115.77 1i3r s GLU 130 Ca 0.00 0.74 0.00 0.00 -0.41 0.00 0.00 54.97 55.30 1i3r s GLU 130 Cb 0.00 -3.43 0.00 0.00 -1.78 0.00 0.00 34.13 28.92 1i3r s GLU 130 CO 0.00 0.14 0.00 0.41 -0.49 0.00 0.00 175.26 175.32 1i3r n GLY 131 N 3.05 0.52 3.93 -1.39 0.00 -1.26 -4.78 105.19 105.25 1i3r n GLY 131 Ca -0.04 -0.44 -0.28 0.00 0.00 0.00 0.00 46.02 45.27 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 -1.98 5.22 0.36 1.61 -7.23 -1.26 -2.03 120.40 115.10 1i3r s VAL 132 Ca 0.00 -0.36 -0.09 0.00 -1.81 0.00 0.00 61.98 59.72 1i3r s VAL 132 Cb 0.00 -3.72 0.03 0.00 0.56 0.00 0.00 36.38 33.24 1i3r s VAL 132 CO 0.00 -0.14 0.62 -0.94 -0.31 0.00 0.00 175.10 174.33 1i3r s SER 133 N -3.09 0.46 -0.01 4.85 1.04 -0.70 -4.98 113.70 111.26 1i3r s SER 133 Ca 0.38 -1.30 -0.29 0.00 0.48 0.00 0.00 55.95 55.22 1i3r s SER 133 Cb -0.11 0.75 0.10 0.00 0.10 0.00 0.00 66.02 66.86 1i3r s SER 133 CO 0.29 -1.47 0.93 -1.83 0.98 0.00 0.00 173.24 172.13 1i3r s GLU 134 N -2.77 0.80 0.52 4.02 -1.05 -1.26 -1.36 118.70 117.59 1i3r s GLU 134 Ca 0.23 -0.31 0.08 0.00 -0.15 0.00 0.00 54.97 54.83 1i3r s GLU 134 Cb -0.03 0.36 0.05 0.00 -0.44 0.00 0.00 34.13 34.07 1i3r s GLU 134 CO 0.16 -0.35 0.64 0.95 0.95 0.00 0.00 175.26 177.61 1i3r s THR 135 N -3.06 2.30 0.61 1.83 -4.23 -0.72 -5.01 115.64 107.36 1i3r s THR 135 Ca 0.06 -1.11 -0.04 0.00 -1.18 0.00 0.00 61.69 59.41 1i3r s THR 135 Cb -0.01 -2.42 0.13 0.00 1.34 0.00 0.00 72.50 71.54 1i3r s THR 135 CO -0.08 0.00 0.83 1.33 -0.54 0.00 0.00 174.62 176.17 1i3r n VAL 136 N -2.01 0.00 -2.26 2.29 0.24 -1.26 -4.73 118.33 110.60 1i3r n VAL 136 Ca 0.10 -1.03 -0.43 0.00 -2.04 0.00 0.00 64.34 60.94 1i3r n VAL 136 Cb 0.61 -1.23 -0.02 0.00 -1.47 0.00 0.00 33.84 31.74 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 -2.57 2.46 0.28 6.34 0.08 -1.26 -4.69 117.98 118.63 1i3r s PHE 137 Ca 0.52 0.69 -0.01 0.00 0.12 0.00 0.00 56.93 58.25 1i3r s PHE 137 Cb -0.02 -3.74 -0.04 0.00 -0.57 0.00 0.00 43.02 38.65 1i3r s PHE 137 CO 0.35 -2.50 0.49 -0.51 -0.10 0.00 0.00 175.22 172.95 1i3r s LEU 138 N 4.03 4.11 0.49 -0.37 1.43 0.42 -4.93 118.68 123.86 1i3r s LEU 138 Ca 0.63 0.46 -0.08 0.00 -1.03 0.00 0.00 54.13 54.10 1i3r s LEU 138 Cb -0.25 -3.28 -0.05 0.00 0.03 0.00 0.00 46.19 42.65 1i3r s LEU 138 CO 0.22 -0.18 0.84 -2.16 0.23 0.00 0.00 176.35 175.30 1i3r s PRO 139 N -3.84 3.63 0.00 1.29 0.04 -1.26 -1.89 135.00 132.98 1i3r s PRO 139 Ca 0.40 0.42 0.00 0.00 0.04 0.00 0.00 61.00 61.86 1i3r s PRO 139 Cb -0.10 -2.31 0.00 0.00 0.04 0.00 0.00 34.50 32.13 1i3r s PRO 139 CO 0.32 -0.24 0.00 0.54 0.04 0.00 0.00 177.00 177.66 1i3r n ARG 140 N -2.08 1.73 0.14 4.56 1.74 -1.24 -4.75 116.66 116.75 1i3r n ARG 140 Ca 0.02 0.00 0.13 0.00 -0.77 0.00 0.00 57.85 57.23 1i3r n ARG 140 Cb 0.55 0.00 0.32 0.00 -1.02 0.00 0.00 32.46 32.31 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 0.00 0.00 0.00 0.55 3.32 -1.99 -3.46 116.42 114.84 1i3r h ASP 141 Ca 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.04 1i3r h ASP 141 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1i3r h ASP 141 CO 0.00 0.00 0.00 -0.90 -1.72 0.00 0.00 179.24 176.62 1i3r n ASP 142 N -2.52 0.00 -0.33 6.45 5.68 -1.26 -5.03 116.55 119.54 1i3r n ASP 142 Ca 0.05 0.00 0.10 0.00 -0.50 0.00 0.00 54.79 54.44 1i3r n ASP 142 Cb 0.46 0.00 -0.03 0.00 -1.14 0.00 0.00 41.12 40.41 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 -2.40 2.11 1.44 -1.26 -4.99 115.22 110.12 1i3r n HIS 143 Ca 0.00 0.00 -0.24 0.00 -2.01 0.00 0.00 57.72 55.47 1i3r n HIS 143 Cb 0.00 0.00 0.06 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 -2.49 3.00 0.33 2.39 1.43 -1.26 -4.98 118.68 117.10 1i3r s LEU 144 Ca 0.14 0.19 0.10 0.00 -1.03 0.00 0.00 54.13 53.53 1i3r s LEU 144 Cb 0.16 -2.87 -0.06 0.00 0.03 0.00 0.00 46.19 43.45 1i3r s LEU 144 CO 0.59 -1.49 -0.09 -0.36 0.23 0.00 0.00 176.35 175.23 1i3r s PHE 145 N -3.07 2.41 0.10 0.29 0.40 -0.01 -3.71 117.98 114.39 1i3r s PHE 145 Ca 0.60 -0.46 0.02 0.00 -0.60 0.00 0.00 56.93 56.49 1i3r s PHE 145 Cb -0.10 -1.34 -0.04 0.00 0.51 0.00 0.00 43.02 42.05 1i3r s PHE 145 CO 0.43 0.59 -0.07 -0.98 0.70 0.00 0.00 175.22 175.88 1i3r s ARG 146 N -3.61 0.86 -0.08 0.44 1.70 -0.79 -2.07 118.95 115.40 1i3r s ARG 146 Ca 0.32 -1.33 -0.30 0.00 -0.47 0.00 0.00 55.73 53.95 1i3r s ARG 146 Cb 0.01 -0.28 0.07 0.00 -0.57 0.00 0.00 34.95 34.18 1i3r s ARG 146 CO 0.17 0.00 0.69 0.21 -1.08 0.00 0.00 175.30 175.29 1i3r s LYS 147 N -3.72 1.03 -0.01 3.89 2.20 0.12 -0.44 119.74 122.81 1i3r s LYS 147 Ca 0.12 0.34 0.07 0.00 -0.36 0.00 0.00 55.97 56.13 1i3r s LYS 147 Cb 0.04 0.49 -0.03 0.00 -1.51 0.00 0.00 37.83 36.82 1i3r s LYS 147 CO -0.04 -0.30 -0.21 -0.06 -0.36 0.00 0.00 175.35 174.38 1i3r s PHE 148 N -1.02 2.49 0.07 4.03 0.40 -1.26 -0.73 117.98 121.96 1i3r s PHE 148 Ca -0.10 -0.31 0.07 0.00 -0.60 0.00 0.00 56.93 55.99 1i3r s PHE 148 Cb -0.01 -1.52 -0.03 0.00 0.51 0.00 0.00 43.02 41.98 1i3r s PHE 148 CO 0.09 0.11 -0.18 -1.01 0.70 0.00 0.00 175.22 174.92 1i3r s HIS 149 N -0.74 1.59 0.06 0.36 3.76 -0.68 -1.76 115.29 117.89 1i3r s HIS 149 Ca 0.12 -0.40 0.05 0.00 -0.15 0.00 0.00 55.06 54.67 1i3r s HIS 149 Cb -0.10 -0.90 -0.03 0.00 1.11 0.00 0.00 32.58 32.66 1i3r s HIS 149 CO 0.01 0.12 -0.15 0.71 -0.85 0.00 0.00 174.74 174.59 1i3r s TYR 150 N -1.04 1.26 -0.13 1.40 2.02 -0.47 -0.16 117.35 120.22 1i3r s TYR 150 Ca 0.04 -0.43 -0.04 0.00 -0.37 0.00 0.00 57.07 56.27 1i3r s TYR 150 Cb -0.09 -0.72 0.05 0.00 -0.40 0.00 0.00 41.96 40.81 1i3r s TYR 150 CO 0.03 0.06 0.11 -1.17 -1.57 0.00 0.00 175.55 173.00 1i3r s LEU 151 N -1.59 0.19 0.18 -1.29 2.96 -0.48 -1.73 118.68 116.92 1i3r s LEU 151 Ca -0.01 -0.29 -0.30 0.00 -0.22 0.00 0.00 54.13 53.32 1i3r s LEU 151 Cb -0.09 -0.09 -0.08 0.00 0.50 0.00 0.00 46.19 46.43 1i3r s LEU 151 CO 0.02 -0.31 1.12 0.42 -1.32 0.00 0.00 176.35 176.29 1i3r s THR 152 N 2.19 3.79 0.09 3.68 -4.23 -0.86 -0.54 115.64 119.75 1i3r s THR 152 Ca 0.03 1.54 -0.12 0.00 -1.18 0.00 0.00 61.69 61.96 1i3r s THR 152 Cb -0.15 -3.98 0.02 0.00 1.34 0.00 0.00 72.50 69.73 1i3r s THR 152 CO -0.07 0.26 0.28 0.72 -0.54 0.00 0.00 174.62 175.27 1i3r s PHE 153 N -0.20 -0.02 -0.39 3.99 -0.71 -0.59 -4.93 117.98 115.12 1i3r s PHE 153 Ca 0.50 -0.30 -0.16 0.00 -1.04 0.00 0.00 56.93 55.94 1i3r s PHE 153 Cb -0.30 0.08 0.01 0.00 -1.21 0.00 0.00 43.02 41.60 1i3r s PHE 153 CO 0.35 -0.58 0.35 -1.17 -1.34 0.00 0.00 175.22 172.83 1i3r s LEU 154 N -2.63 4.84 -0.17 -1.99 2.96 -1.26 -1.40 118.68 119.03 1i3r s LEU 154 Ca 0.02 -0.65 -0.34 0.00 -0.22 0.00 0.00 54.13 52.93 1i3r s LEU 154 Cb 0.02 -2.26 -0.11 0.00 0.50 0.00 0.00 46.19 44.34 1i3r s LEU 154 CO -0.09 -0.45 1.97 -2.65 -1.32 0.00 0.00 176.35 173.81 1i3r n PRO 155 N 5.34 1.85 -3.90 0.98 -0.02 -1.26 -4.85 135.00 133.14 1i3r n PRO 155 Ca -0.10 0.64 -0.10 0.00 -2.02 0.00 0.00 63.50 61.93 1i3r n PRO 155 Cb 0.48 -2.63 -0.09 0.00 -0.02 0.00 0.00 33.50 31.24 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 5.13 0.12 0.42 2.55 0.15 -1.26 -0.43 113.70 120.37 1i3r s SER 156 Ca 0.97 -0.45 0.23 0.00 0.70 0.00 0.00 55.95 57.40 1i3r s SER 156 Cb -0.72 0.24 0.52 0.00 -1.71 0.00 0.00 66.02 64.35 1i3r s SER 156 CO 0.51 -0.51 1.66 0.71 1.20 0.00 0.00 173.24 176.81 1i3r h THR 157 N 3.67 0.31 0.00 6.45 1.35 -1.94 -3.39 112.91 119.37 1i3r h THR 157 Ca -0.32 -1.26 0.00 0.00 -0.55 0.00 0.00 66.41 64.28 1i3r h THR 157 Cb 1.19 2.00 0.00 0.00 -1.73 0.00 0.00 68.15 69.60 1i3r h THR 157 CO 0.49 0.16 0.00 -0.67 -0.25 0.00 0.00 175.52 175.25 1i3r n ASP 158 N -3.18 0.00 -4.47 5.36 -0.08 -1.26 -4.92 116.55 108.01 1i3r n ASP 158 Ca 0.02 0.19 -0.35 0.00 -1.51 0.00 0.00 54.79 53.15 1i3r n ASP 158 Cb 0.53 0.00 0.08 0.00 2.34 0.00 0.00 41.12 44.08 1i3r n ASP 158 CO 0.00 0.00 0.00 -0.90 0.12 0.00 0.00 177.20 176.42 1i3r n ASP 159 N -0.30 -1.28 -4.03 1.67 5.75 -1.26 -5.04 116.55 112.06 1i3r n ASP 159 Ca 0.00 0.53 -0.13 0.00 -0.01 0.00 0.00 54.79 55.18 1i3r n ASP 159 Cb 0.00 -1.23 -0.12 0.00 -1.03 0.00 0.00 41.12 38.74 1i3r n ASP 159 CO 0.00 0.00 0.00 0.72 -0.11 0.00 0.00 177.20 177.81 1i3r s PHE 160 N -2.03 0.59 0.21 2.11 -0.71 -1.26 -4.58 117.98 112.30 1i3r s PHE 160 Ca 0.64 -0.43 0.10 0.00 -1.04 0.00 0.00 56.93 56.19 1i3r s PHE 160 Cb -0.31 -0.36 -0.05 0.00 -1.21 0.00 0.00 43.02 41.10 1i3r s PHE 160 CO 0.60 -0.08 -0.19 0.71 -1.34 0.00 0.00 175.22 174.92 1i3r s TYR 161 N -1.18 2.00 -0.05 3.49 1.51 0.17 0.19 117.35 123.48 1i3r s TYR 161 Ca -0.09 -0.44 -0.03 0.00 -1.01 0.00 0.00 57.07 55.51 1i3r s TYR 161 Cb -0.09 -0.94 0.03 0.00 -0.11 0.00 0.00 41.96 40.85 1i3r s TYR 161 CO 0.00 0.47 0.12 -0.51 -1.11 0.00 0.00 175.55 174.52 1i3r s ASP 162 N -3.04 -0.08 -0.34 2.29 1.01 0.64 -0.01 116.67 117.14 1i3r s ASP 162 Ca 0.22 0.24 -0.11 0.00 0.71 0.00 0.00 52.55 53.60 1i3r s ASP 162 Cb -0.05 0.15 0.00 0.00 1.01 0.00 0.00 42.92 44.04 1i3r s ASP 162 CO 0.09 -0.11 0.19 0.00 0.21 0.00 0.00 175.17 175.55 1i3r s GLU 164 N 1.62 3.68 -0.19 0.00 2.12 0.16 -1.58 118.70 124.51 1i3r s GLU 164 Ca 0.04 -0.50 -0.02 0.00 0.36 0.00 0.00 54.97 54.86 1i3r s GLU 164 Cb -0.18 -3.75 0.00 0.00 0.26 0.00 0.00 34.13 30.46 1i3r s GLU 164 CO 0.07 -0.34 -0.11 0.08 -0.54 0.00 0.00 175.26 174.42 1i3r s VAL 165 N 1.76 2.86 -0.12 3.70 1.01 0.14 0.23 120.40 129.97 1i3r s VAL 165 Ca 0.07 -0.68 -0.01 0.00 0.00 0.00 0.00 61.98 61.36 1i3r s VAL 165 Cb -0.17 -2.26 -0.02 0.00 0.00 0.00 0.00 36.38 33.93 1i3r s VAL 165 CO 0.11 0.48 -0.09 -0.62 0.00 0.00 0.00 175.10 174.98 1i3r s ASP 166 N 1.26 4.38 -0.02 3.32 2.15 0.83 -0.90 116.67 127.70 1i3r s ASP 166 Ca 0.03 -0.20 -0.06 0.00 0.43 0.00 0.00 52.55 52.75 1i3r s ASP 166 Cb -0.14 -1.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.95 1i3r s ASP 166 CO -0.05 0.21 0.13 -2.28 -0.17 0.00 0.00 175.17 173.01 1i3r s HIS 167 N 0.07 -0.02 0.66 -5.34 5.65 -1.26 -1.59 115.29 113.47 1i3r s HIS 167 Ca -0.03 0.05 0.28 0.00 0.25 0.00 0.00 55.06 55.61 1i3r s HIS 167 Cb -0.14 -0.02 1.54 0.00 -1.18 0.00 0.00 32.58 32.78 1i3r s HIS 167 CO 0.04 -0.19 1.87 -1.49 -0.65 0.00 0.00 174.74 174.31 1i3r h TRP 168 N 4.97 0.00 -0.00 3.88 4.06 -1.95 0.39 115.95 127.30 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 1.20 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.36 1i3r h TRP 168 CO 0.52 0.00 -0.30 0.41 -3.56 0.00 0.00 178.44 175.51 1i3r n GLY 169 N -1.24 -0.98 3.75 1.49 0.00 -1.26 -4.85 105.19 102.10 1i3r n GLY 169 Ca -0.02 -0.33 -0.36 0.00 0.00 0.00 0.00 46.02 45.31 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 -2.72 4.25 0.09 0.99 1.43 0.14 -4.50 118.68 118.36 1i3r s LEU 170 Ca 0.19 0.35 -0.31 0.00 -1.03 0.00 0.00 54.13 53.33 1i3r s LEU 170 Cb 0.19 -2.17 -0.15 0.00 0.03 0.00 0.00 46.19 44.09 1i3r s LEU 170 CO 0.58 0.19 1.63 -0.33 0.23 0.00 0.00 176.35 178.64 1i3r h GLU 171 N 6.42 -0.71 -5.65 1.70 5.08 -1.89 -3.44 114.58 116.11 1i3r h GLU 171 Ca -0.43 0.05 -0.51 0.00 -1.00 0.00 0.00 59.36 57.47 1i3r h GLU 171 Cb 1.16 0.16 -0.26 0.00 0.50 0.00 0.00 28.75 30.32 1i3r h GLU 171 CO 0.73 -0.47 -0.82 -1.83 -1.00 0.00 0.00 179.01 175.63 1i3r s GLU 172 N -6.04 1.17 0.37 2.33 -1.05 -1.26 -5.11 118.70 109.11 1i3r s GLU 172 Ca -0.17 -0.80 -0.23 0.00 -0.15 0.00 0.00 54.97 53.62 1i3r s GLU 172 Cb 0.05 -1.21 -0.14 0.00 -0.44 0.00 0.00 34.13 32.38 1i3r s GLU 172 CO 0.63 0.31 0.41 -2.30 0.95 0.00 0.00 175.26 175.26 1i3r n PRO 173 N 2.01 0.32 -3.88 -4.83 -0.02 -1.26 -4.93 135.00 122.42 1i3r n PRO 173 Ca -0.17 0.12 -0.36 0.00 -2.02 0.00 0.00 63.50 61.06 1i3r n PRO 173 Cb 0.54 -1.27 -0.07 0.00 -0.02 0.00 0.00 33.50 32.68 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 2.77 4.27 -0.11 2.45 2.96 -0.08 -4.94 118.68 126.00 1i3r s LEU 174 Ca 0.62 0.37 -0.01 0.00 -0.22 0.00 0.00 54.13 54.89 1i3r s LEU 174 Cb -0.68 -2.06 0.03 0.00 0.50 0.00 0.00 46.19 43.99 1i3r s LEU 174 CO 0.59 0.34 -0.04 -0.60 -1.32 0.00 0.00 176.35 175.32 1i3r s ARG 175 N -0.61 1.17 -0.15 1.98 3.52 -1.26 0.25 118.95 123.84 1i3r s ARG 175 Ca 0.13 -0.18 -0.07 0.00 -0.13 0.00 0.00 55.73 55.47 1i3r s ARG 175 Cb -0.12 -1.47 -0.04 0.00 -1.56 0.00 0.00 34.95 31.76 1i3r s ARG 175 CO 0.02 -0.32 0.11 0.15 -0.81 0.00 0.00 175.30 174.45 1i3r s LYS 176 N 1.79 3.72 0.16 5.12 -0.14 -0.61 -4.90 119.74 124.88 1i3r s LYS 176 Ca 0.04 -0.23 0.02 0.00 -1.36 0.00 0.00 55.97 54.44 1i3r s LYS 176 Cb -0.13 -3.22 -0.04 0.00 -1.68 0.00 0.00 37.83 32.76 1i3r s LYS 176 CO -0.07 0.53 0.31 -1.58 -0.76 0.00 0.00 175.35 173.77 1i3r s HIS 177 N -0.32 3.49 -0.25 3.18 5.65 -1.26 -0.58 115.29 125.19 1i3r s HIS 177 Ca 0.10 0.16 -0.17 0.00 0.25 0.00 0.00 55.06 55.41 1i3r s HIS 177 Cb -0.12 -1.71 0.07 0.00 -1.18 0.00 0.00 32.58 29.65 1i3r s HIS 177 CO 0.01 0.48 0.63 -0.46 -0.65 0.00 0.00 174.74 174.75 1i3r s TRP 178 N -1.77 -0.86 0.17 3.88 -0.00 0.99 -4.90 118.94 116.44 1i3r s TRP 178 Ca 0.35 1.85 -0.06 0.00 -0.00 0.00 0.00 56.10 58.24 1i3r s TRP 178 Cb -0.11 0.43 -0.02 0.00 -0.00 0.00 0.00 33.47 33.77 1i3r s TRP 178 CO 0.29 -0.43 0.22 -1.83 -0.00 0.00 0.00 176.95 175.19 1i3r s GLU 179 N 1.12 1.15 0.30 5.86 -1.05 -1.26 0.42 118.70 125.24 1i3r s GLU 179 Ca -0.06 -1.35 -0.23 0.00 -0.15 0.00 0.00 54.97 53.18 1i3r s GLU 179 Cb -0.05 0.33 -0.09 0.00 -0.44 0.00 0.00 34.13 33.87 1i3r s GLU 179 CO -0.11 -0.40 0.87 0.12 0.95 0.00 0.00 175.26 176.69 1i3r s PHE 180 N -4.03 3.65 -0.36 4.83 5.36 -1.26 -5.04 117.98 121.12 1i3r s PHE 180 Ca 0.24 1.63 0.02 0.00 -0.96 0.00 0.00 56.93 57.86 1i3r s PHE 180 Cb 0.05 -2.81 0.15 0.00 -0.34 0.00 0.00 43.02 40.06 1i3r s PHE 180 CO 0.04 0.23 0.31 -1.83 -1.46 0.00 0.00 175.22 172.51 1i3r s GLU 181 N -2.11 0.58 0.00 10.12 4.04 -1.26 -4.99 118.70 125.08 1i3r s GLU 181 Ca 0.49 -0.99 0.00 0.00 0.04 0.00 0.00 54.97 54.50 1i3r s GLU 181 Cb -0.17 -0.93 0.00 0.00 0.02 0.00 0.00 34.13 33.05 1i3r s GLU 181 CO 0.22 -1.19 0.35 0.39 -1.84 0.00 0.00 175.26 173.19