#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i3r n LYS 2 N 0.00 0.46 -1.60 0.38 4.01 -1.26 -4.60 118.16 115.56 1i3r n LYS 2 Ca 0.00 0.16 -0.14 0.00 -0.51 0.00 0.00 58.31 57.82 1i3r n LYS 2 Cb 0.00 -1.41 -0.09 0.00 -0.51 0.00 0.00 35.03 33.02 1i3r n LYS 2 CO 0.00 0.00 0.00 -1.21 -1.11 0.00 0.00 177.40 175.08 1i3r s GLU 3 N -0.80 1.38 -0.23 1.97 0.41 -1.26 -4.87 118.70 115.31 1i3r s GLU 3 Ca 0.70 0.01 -0.08 0.00 -0.41 0.00 0.00 54.97 55.19 1i3r s GLU 3 Cb -0.93 -4.89 -0.04 0.00 -1.78 0.00 0.00 34.13 26.49 1i3r s GLU 3 CO 0.56 -4.99 0.08 -1.21 -0.49 0.00 0.00 175.26 169.21 1i3r s GLU 4 N 8.66 3.79 0.10 1.61 2.02 -1.26 -5.09 118.70 128.53 1i3r s GLU 4 Ca 0.87 -0.42 -0.04 0.00 0.02 0.00 0.00 54.97 55.40 1i3r s GLU 4 Cb -0.09 -3.33 -0.03 0.00 0.10 0.00 0.00 34.13 30.79 1i3r s GLU 4 CO 0.13 -0.04 0.10 -1.01 0.02 0.00 0.00 175.26 174.46 1i3r s HIS 5 N 1.23 0.53 -0.01 1.61 3.76 -1.26 -5.09 115.29 116.05 1i3r s HIS 5 Ca 0.05 -0.96 0.03 0.00 -0.15 0.00 0.00 55.06 54.03 1i3r s HIS 5 Cb -0.14 -0.29 -0.01 0.00 1.11 0.00 0.00 32.58 33.25 1i3r s HIS 5 CO 0.04 -0.52 -0.11 0.99 -0.85 0.00 0.00 174.74 174.29 1i3r s THR 6 N -3.96 0.89 -0.08 1.30 2.01 -1.26 -5.01 115.64 109.53 1i3r s THR 6 Ca 0.14 -0.47 0.02 0.00 0.31 0.00 0.00 61.69 61.69 1i3r s THR 6 Cb 0.06 -0.75 0.02 0.00 0.01 0.00 0.00 72.50 71.84 1i3r s THR 6 CO -0.05 0.25 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.40 1i3r s ILE 7 N -0.18 1.11 -0.02 1.82 1.01 -1.26 -0.89 121.20 122.80 1i3r s ILE 7 Ca 0.03 -0.44 0.03 0.00 0.00 0.00 0.00 60.65 60.27 1i3r s ILE 7 Cb -0.05 -1.04 -0.00 0.00 0.01 0.00 0.00 42.46 41.37 1i3r s ILE 7 CO -0.00 0.36 -0.12 -0.63 0.00 0.00 0.00 174.94 174.54 1i3r s ILE 8 N 0.88 0.98 -0.29 2.92 1.01 0.10 -4.94 121.20 121.86 1i3r s ILE 8 Ca -0.11 -0.51 -0.08 0.00 0.00 0.00 0.00 60.65 59.96 1i3r s ILE 8 Cb -0.15 -0.84 -0.01 0.00 0.01 0.00 0.00 42.46 41.47 1i3r s ILE 8 CO 0.01 0.29 0.10 -1.58 0.00 0.00 0.00 174.94 173.76 1i3r s GLN 9 N -0.10 3.32 -0.10 2.79 0.74 -1.26 0.23 119.66 125.27 1i3r s GLN 9 Ca 0.01 -0.71 0.04 0.00 0.05 0.00 0.00 55.36 54.75 1i3r s GLN 9 Cb -0.07 -3.42 -0.00 0.00 1.10 0.00 0.00 33.01 30.62 1i3r s GLN 9 CO 0.00 -0.37 -0.23 0.00 -0.55 0.00 0.00 175.29 174.14 1i3r s ALA 10 N 1.57 2.19 0.04 1.58 0.00 0.00 -4.98 121.76 122.16 1i3r s ALA 10 Ca 0.04 -0.97 -0.11 0.00 0.00 0.00 0.00 51.96 50.93 1i3r s ALA 10 Cb -0.17 -0.84 0.01 0.00 0.00 0.00 0.00 23.12 22.13 1i3r s ALA 10 CO 0.04 0.28 0.22 1.14 0.00 0.00 0.00 175.76 177.44 1i3r s GLN 11 N 0.36 0.71 0.17 0.00 -2.07 -1.26 -0.90 119.66 116.68 1i3r s GLN 11 Ca -0.18 -0.58 -0.24 0.00 -1.82 0.00 0.00 55.36 52.54 1i3r s GLN 11 Cb -0.18 0.30 0.06 0.00 -1.09 0.00 0.00 33.01 32.10 1i3r s GLN 11 CO 0.08 -0.21 0.88 -0.59 -1.32 0.00 0.00 175.29 174.13 1i3r s PHE 12 N -2.48 -0.18 -0.03 9.60 -0.12 -0.73 -5.00 117.98 119.04 1i3r s PHE 12 Ca -0.06 -0.15 -0.01 0.00 -0.05 0.00 0.00 56.93 56.67 1i3r s PHE 12 Cb -0.01 0.65 0.03 0.00 -0.63 0.00 0.00 43.02 43.05 1i3r s PHE 12 CO -0.03 -0.91 0.05 -0.47 -0.05 0.00 0.00 175.22 173.81 1i3r s TYR 13 N -3.45 -0.01 -0.05 3.49 5.04 -1.26 -1.79 117.35 119.31 1i3r s TYR 13 Ca 0.11 0.20 0.06 0.00 -2.44 0.00 0.00 57.07 54.99 1i3r s TYR 13 Cb -0.03 -0.20 -0.01 0.00 0.35 0.00 0.00 41.96 42.08 1i3r s TYR 13 CO 0.02 -0.10 -0.22 -1.17 -1.34 0.00 0.00 175.55 172.74 1i3r s LEU 14 N 1.06 2.01 0.21 6.97 2.96 0.27 -4.98 118.68 127.19 1i3r s LEU 14 Ca -0.09 -0.45 0.10 0.00 -0.22 0.00 0.00 54.13 53.48 1i3r s LEU 14 Cb -0.12 -1.21 -0.04 0.00 0.50 0.00 0.00 46.19 45.31 1i3r s LEU 14 CO -0.04 0.21 -0.14 -0.76 -1.32 0.00 0.00 176.35 174.31 1i3r s LEU 15 N -0.11 2.80 0.00 -0.68 1.43 -1.26 -0.04 118.68 120.81 1i3r s LEU 15 Ca -0.03 -0.74 0.29 0.00 -1.03 0.00 0.00 54.13 52.62 1i3r s LEU 15 Cb -0.13 -1.45 1.59 0.00 0.03 0.00 0.00 46.19 46.24 1i3r s LEU 15 CO 0.03 0.08 2.04 -0.81 0.23 0.00 0.00 176.35 177.92 1i3r n PRO 16 N -0.15 1.14 0.32 1.29 -0.04 -1.26 -4.86 135.00 131.44 1i3r n PRO 16 Ca -0.10 -0.21 0.19 0.00 -0.04 0.00 0.00 63.50 63.35 1i3r n PRO 16 Cb 0.57 -1.46 1.05 0.00 -0.04 0.00 0.00 33.50 33.61 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 0.49 0.00 -5.83 3.54 5.19 -2.02 -3.46 116.42 114.34 1i3r h ASP 17 Ca 0.00 0.00 -0.39 0.00 -0.62 0.00 0.00 57.03 56.02 1i3r h ASP 17 Cb 0.11 0.00 0.14 0.00 0.18 0.00 0.00 39.33 39.76 1i3r h ASP 17 CO 0.00 0.01 -0.70 0.29 -3.12 0.00 0.00 179.24 175.73 1i3r n LYS 18 N -3.32 -7.70 -4.15 3.56 5.02 0.94 -5.00 118.16 107.52 1i3r n LYS 18 Ca -0.02 0.83 -0.34 0.00 -2.02 0.00 0.00 58.31 56.75 1i3r n LYS 18 Cb 0.12 -5.87 -0.08 0.00 -0.02 0.00 0.00 35.03 29.18 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 -6.16 3.08 0.01 1.97 1.81 -0.91 -4.93 118.95 113.82 1i3r s ARG 19 Ca 0.49 -0.43 0.01 0.00 -1.72 0.00 0.00 55.73 54.08 1i3r s ARG 19 Cb -0.21 -2.87 -0.01 0.00 -0.45 0.00 0.00 34.95 31.40 1i3r s ARG 19 CO 0.73 0.68 -0.02 0.20 -0.68 0.00 0.00 175.30 176.21 1i3r s GLY 20 N -1.41 0.14 0.02 -3.53 0.00 -1.26 -0.56 107.32 100.72 1i3r s GLY 20 Ca 0.19 -0.22 -0.03 0.00 0.00 0.00 0.00 44.72 44.66 1i3r s GLY 20 CO 0.09 -0.22 0.04 -0.54 0.00 0.00 0.00 173.10 172.47 1i3r s GLU 21 N -0.41 0.45 -0.07 2.90 2.02 -0.74 -4.34 118.70 118.50 1i3r s GLU 21 Ca -0.03 -0.66 -0.03 0.00 0.02 0.00 0.00 54.97 54.27 1i3r s GLU 21 Cb -0.03 0.17 0.04 0.00 0.10 0.00 0.00 34.13 34.41 1i3r s GLU 21 CO -0.00 -0.09 0.16 0.12 0.02 0.00 0.00 175.26 175.46 1i3r s PHE 22 N -1.95 -0.18 0.16 1.61 5.36 -1.26 -1.78 117.98 119.94 1i3r s PHE 22 Ca -0.11 0.55 -0.11 0.00 -0.96 0.00 0.00 56.93 56.30 1i3r s PHE 22 Cb -0.06 -0.14 0.00 0.00 -0.34 0.00 0.00 43.02 42.48 1i3r s PHE 22 CO -0.02 -0.21 0.32 0.00 -1.46 0.00 0.00 175.22 173.85 1i3r s MET 23 N 1.60 1.15 -0.02 10.12 0.23 -0.08 -0.79 119.30 131.52 1i3r s MET 23 Ca -0.05 -1.06 0.07 0.00 -1.03 0.00 0.00 55.69 53.62 1i3r s MET 23 Cb -0.12 0.40 -0.02 0.00 -1.53 0.00 0.00 34.83 33.56 1i3r s MET 23 CO -0.06 -0.43 -0.23 -0.06 -2.03 0.00 0.00 175.02 172.21 1i3r s PHE 24 N -3.93 2.43 -0.03 3.16 0.40 -0.80 -0.82 117.98 118.39 1i3r s PHE 24 Ca 0.13 -0.36 0.04 0.00 -0.60 0.00 0.00 56.93 56.14 1i3r s PHE 24 Cb 0.03 -1.52 -0.01 0.00 0.51 0.00 0.00 43.02 42.03 1i3r s PHE 24 CO -0.03 0.05 -0.15 0.34 0.70 0.00 0.00 175.22 176.13 1i3r s ASP 25 N -0.75 1.84 -0.18 1.36 -1.08 0.13 -0.82 116.67 117.18 1i3r s ASP 25 Ca 0.11 -0.29 0.01 0.00 -0.52 0.00 0.00 52.55 51.85 1i3r s ASP 25 Cb -0.10 -0.39 0.04 0.00 -1.46 0.00 0.00 42.92 41.00 1i3r s ASP 25 CO -0.00 0.15 -0.11 0.12 0.52 0.00 0.00 175.17 175.85 1i3r s PHE 26 N -0.08 2.28 -1.07 -5.34 5.36 0.17 0.02 117.98 119.31 1i3r s PHE 26 Ca 0.00 -1.42 -0.04 0.00 -0.96 0.00 0.00 56.93 54.51 1i3r s PHE 26 Cb -0.09 -1.60 0.03 0.00 -0.34 0.00 0.00 43.02 41.02 1i3r s PHE 26 CO 0.01 -0.71 0.22 -0.25 -1.46 0.00 0.00 175.22 173.03 1i3r n ASP 27 N 4.73 -3.62 0.00 6.13 8.00 -0.07 -1.08 116.55 130.64 1i3r n ASP 27 Ca -0.15 -0.04 0.00 0.00 0.71 0.00 0.00 54.79 55.31 1i3r n ASP 27 Cb 0.48 -3.05 0.00 0.00 -0.02 0.00 0.00 41.12 38.53 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 -0.95 0.11 3.59 0.44 0.00 -1.26 -5.04 105.19 102.08 1i3r n GLY 28 Ca -0.08 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.64 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 -1.98 4.48 0.11 1.61 1.01 -0.24 -5.01 116.67 116.65 1i3r s ASP 29 Ca 0.00 -0.30 -0.30 0.00 0.71 0.00 0.00 52.55 52.65 1i3r s ASP 29 Cb 0.00 -0.92 -0.06 0.00 1.01 0.00 0.00 42.92 42.95 1i3r s ASP 29 CO 0.00 0.21 1.06 -0.70 0.21 0.00 0.00 175.17 175.95 1i3r s GLU 30 N -1.96 4.59 -0.17 8.23 2.12 -1.26 0.45 118.70 130.70 1i3r s GLU 30 Ca 0.20 1.60 -0.20 0.00 0.36 0.00 0.00 54.97 56.93 1i3r s GLU 30 Cb -0.11 -3.35 -0.23 0.00 0.26 0.00 0.00 34.13 30.70 1i3r s GLU 30 CO 0.12 0.04 0.39 0.82 -0.54 0.00 0.00 175.26 176.09 1i3r h ILE 31 N 4.13 1.04 -2.42 -3.70 2.04 -1.33 -3.41 117.51 113.85 1i3r h ILE 31 Ca -0.43 -2.27 0.17 0.00 1.00 0.00 0.00 64.86 63.33 1i3r h ILE 31 Cb 1.21 2.53 -0.05 0.00 -0.74 0.00 0.00 36.82 39.77 1i3r h ILE 31 CO 0.74 0.49 0.55 0.72 0.00 0.00 0.00 178.15 180.66 1i3r s PHE 32 N -2.39 -0.01 0.18 1.37 -0.71 -1.25 -1.22 117.98 113.96 1i3r s PHE 32 Ca -0.25 -0.35 -0.16 0.00 -1.04 0.00 0.00 56.93 55.13 1i3r s PHE 32 Cb 0.04 0.68 0.03 0.00 -1.21 0.00 0.00 43.02 42.55 1i3r s PHE 32 CO 0.66 -0.88 0.47 -3.38 -1.34 0.00 0.00 175.22 170.76 1i3r s HIS 33 N -2.60 -0.08 -0.12 3.49 -3.43 -0.75 -1.91 115.29 109.90 1i3r s HIS 33 Ca 0.18 -0.26 0.02 0.00 -0.80 0.00 0.00 55.06 54.19 1i3r s HIS 33 Cb -0.02 0.31 -0.01 0.00 -1.43 0.00 0.00 32.58 31.44 1i3r s HIS 33 CO 0.04 -0.85 -0.17 0.08 -2.00 0.00 0.00 174.74 171.84 1i3r s VAL 34 N -3.87 2.70 -0.42 -5.38 1.01 0.03 -1.38 120.40 113.10 1i3r s VAL 34 Ca 0.09 -0.79 -0.29 0.00 0.00 0.00 0.00 61.98 60.99 1i3r s VAL 34 Cb 0.00 -2.10 0.02 0.00 0.00 0.00 0.00 36.38 34.30 1i3r s VAL 34 CO -0.04 0.54 1.22 -0.62 0.00 0.00 0.00 175.10 176.20 1i3r s ASP 35 N 0.29 6.59 0.60 3.32 2.15 -1.04 -4.08 116.67 124.50 1i3r s ASP 35 Ca -0.13 0.71 0.39 0.00 0.43 0.00 0.00 52.55 53.96 1i3r s ASP 35 Cb -0.16 -2.55 1.95 0.00 -0.30 0.00 0.00 42.92 41.86 1i3r s ASP 35 CO 0.07 -1.24 2.18 0.40 -0.17 0.00 0.00 175.17 176.40 1i3r h ILE 36 N 6.21 0.00 0.00 4.11 1.08 -1.92 0.21 117.51 127.20 1i3r h ILE 36 Ca -0.24 -0.19 -0.25 0.00 -0.39 0.00 0.00 64.86 63.79 1i3r h ILE 36 Cb 1.08 1.15 -0.04 0.00 -3.07 0.00 0.00 36.82 35.93 1i3r h ILE 36 CO 1.10 0.00 -1.89 -0.62 -0.69 0.00 0.00 178.15 176.05 1i3r n GLU 37 N -3.01 0.65 0.01 2.37 1.02 -1.26 -4.40 120.64 116.03 1i3r n GLU 37 Ca -0.01 0.11 0.11 0.00 -0.02 0.00 0.00 57.16 57.34 1i3r n GLU 37 Cb 0.16 -1.67 -0.09 0.00 -0.02 0.00 0.00 31.44 29.82 1i3r n GLU 37 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1i3r n LYS 38 N -2.80 0.43 -3.64 3.49 5.02 -0.97 -5.00 118.16 114.68 1i3r n LYS 38 Ca -0.19 -0.07 -0.21 0.00 -2.02 0.00 0.00 58.31 55.82 1i3r n LYS 38 Cb 0.97 -1.57 0.05 0.00 -0.02 0.00 0.00 35.03 34.46 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 -2.08 -1.72 -3.98 4.39 2.88 0.71 -4.99 113.62 108.82 1i3r n SER 39 Ca -0.00 -0.76 -0.16 0.00 -1.33 0.00 0.00 58.87 56.61 1i3r n SER 39 Cb 0.49 -4.35 -0.14 0.00 -0.75 0.00 0.00 64.21 59.46 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 -5.87 0.50 -0.24 -1.46 2.12 -1.24 -4.82 118.70 107.69 1i3r s GLU 40 Ca 0.05 -0.27 -0.23 0.00 0.36 0.00 0.00 54.97 54.89 1i3r s GLU 40 Cb -0.03 -0.47 -0.01 0.00 0.26 0.00 0.00 34.13 33.88 1i3r s GLU 40 CO 0.79 0.13 0.75 0.99 -0.54 0.00 0.00 175.26 177.38 1i3r s THR 41 N -0.25 4.90 -0.21 -1.70 2.01 -1.26 -2.49 115.64 116.63 1i3r s THR 41 Ca 0.01 1.40 -0.05 0.00 0.31 0.00 0.00 61.69 63.36 1i3r s THR 41 Cb -0.03 -4.04 -0.02 0.00 0.01 0.00 0.00 72.50 68.42 1i3r s THR 41 CO -0.00 -0.03 -0.01 -0.63 -0.69 0.00 0.00 174.62 173.26 1i3r s ILE 42 N 2.68 3.79 0.01 1.82 -1.09 -0.48 -4.99 121.20 122.94 1i3r s ILE 42 Ca 0.32 -0.36 -0.18 0.00 -2.23 0.00 0.00 60.65 58.19 1i3r s ILE 42 Cb -0.15 -2.72 -0.06 0.00 -1.58 0.00 0.00 42.46 37.94 1i3r s ILE 42 CO 0.08 0.41 0.53 0.26 -1.23 0.00 0.00 174.94 174.99 1i3r s TRP 43 N 1.27 3.71 0.42 3.97 0.52 -1.26 -1.80 118.94 125.78 1i3r s TRP 43 Ca 0.04 1.13 0.13 0.00 0.02 0.00 0.00 56.10 57.42 1i3r s TRP 43 Cb -0.15 -2.49 1.00 0.00 -1.15 0.00 0.00 33.47 30.69 1i3r s TRP 43 CO 0.00 0.47 1.96 -0.09 0.02 0.00 0.00 176.95 179.32 1i3r h ARG 44 N 5.22 0.44 -4.29 4.98 9.65 -1.40 -3.38 114.38 125.59 1i3r h ARG 44 Ca -0.47 -0.03 -0.47 0.00 -1.10 0.00 0.00 59.98 57.91 1i3r h ARG 44 Cb 1.21 -0.10 -0.34 0.00 -1.39 0.00 0.00 29.97 29.35 1i3r h ARG 44 CO 0.67 0.29 -0.79 -0.51 2.80 0.00 0.00 179.97 182.42 1i3r s LEU 45 N -9.39 1.47 0.27 3.80 1.43 -1.26 -5.04 118.68 109.95 1i3r s LEU 45 Ca -0.08 -0.22 -0.01 0.00 -1.03 0.00 0.00 54.13 52.79 1i3r s LEU 45 Cb 0.20 -0.66 0.61 0.00 0.03 0.00 0.00 46.19 46.37 1i3r s LEU 45 CO 0.75 -0.02 1.67 -0.08 0.23 0.00 0.00 176.35 178.91 1i3r h GLU 46 N 7.15 0.25 -0.35 1.70 4.81 -1.99 -1.05 114.58 125.11 1i3r h GLU 46 Ca -0.34 -0.02 0.04 0.00 -0.13 0.00 0.00 59.36 58.92 1i3r h GLU 46 Cb 1.17 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 30.47 1i3r h GLU 46 CO 0.47 0.17 0.23 1.05 -0.73 0.00 0.00 179.01 180.20 1i3r h GLU 47 N 0.26 0.31 -0.99 1.92 4.11 -1.96 -2.23 114.58 116.00 1i3r h GLU 47 Ca 0.50 -0.02 0.24 0.00 0.07 0.00 0.00 59.36 60.14 1i3r h GLU 47 Cb 0.93 -0.07 -0.08 0.00 0.50 0.00 0.00 28.75 30.03 1i3r h GLU 47 CO -0.58 0.20 0.64 0.74 0.07 0.00 0.00 179.01 180.08 1i3r h PHE 48 N 0.32 0.66 -0.51 2.06 0.04 -1.59 -2.14 116.94 115.77 1i3r h PHE 48 Ca 0.14 0.02 0.13 0.00 2.80 0.00 0.00 57.97 61.07 1i3r h PHE 48 Cb 0.18 -0.19 -0.02 0.00 2.20 0.00 0.00 35.95 38.11 1i3r h PHE 48 CO -0.00 0.11 0.36 0.00 -0.60 0.00 0.00 178.31 178.18 1i3r h ALA 49 N 1.61 2.38 0.00 2.45 0.00 -1.55 -1.31 119.26 122.84 1i3r h ALA 49 Ca 0.55 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.44 1i3r h ALA 49 Cb 1.33 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.13 1i3r h ALA 49 CO -0.26 -0.52 0.00 0.36 0.00 0.00 0.00 179.25 178.84 1i3r n LYS 50 N -4.41 0.31 -0.00 0.00 2.85 -0.80 -3.44 118.16 112.66 1i3r n LYS 50 Ca 0.09 0.00 0.07 0.00 -1.05 0.00 0.00 58.31 57.42 1i3r n LYS 50 Cb 0.53 -1.50 -0.10 0.00 -0.65 0.00 0.00 35.03 33.31 1i3r n LYS 50 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 177.40 178.54 1i3r n PHE 51 N -1.34 0.00 -3.86 5.58 3.72 -0.51 -5.05 117.46 116.00 1i3r n PHE 51 Ca 0.12 0.00 -0.08 0.00 -0.05 0.00 0.00 57.45 57.45 1i3r n PHE 51 Cb 0.26 -0.13 -0.03 0.00 -0.94 0.00 0.00 39.48 38.65 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 -2.63 -1.05 0.03 4.37 0.00 -1.15 -5.16 121.76 116.17 1i3r s ALA 52 Ca 0.02 -0.38 -0.05 0.00 0.00 0.00 0.00 51.96 51.55 1i3r s ALA 52 Cb 0.11 0.89 -0.01 0.00 0.00 0.00 0.00 23.12 24.11 1i3r s ALA 52 CO 0.61 -0.99 0.09 -1.54 0.00 0.00 0.00 175.76 173.94 1i3r s SER 53 N -2.93 0.16 -0.15 0.00 1.04 -1.26 -4.65 113.70 105.91 1i3r s SER 53 Ca 0.13 -0.49 -0.06 0.00 0.48 0.00 0.00 55.95 56.01 1i3r s SER 53 Cb -0.05 0.22 0.07 0.00 0.10 0.00 0.00 66.02 66.36 1i3r s SER 53 CO 0.06 -0.48 0.33 0.12 0.98 0.00 0.00 173.24 174.25 1i3r s PHE 54 N -2.38 -0.56 -0.28 5.02 5.36 -1.26 -5.11 117.98 118.77 1i3r s PHE 54 Ca -0.07 1.18 -0.29 0.00 -0.96 0.00 0.00 56.93 56.79 1i3r s PHE 54 Cb -0.02 0.12 -0.02 0.00 -0.34 0.00 0.00 43.02 42.75 1i3r s PHE 54 CO -0.04 -0.39 1.59 -1.21 -1.46 0.00 0.00 175.22 173.72 1i3r s GLU 55 N 2.31 3.69 0.38 10.12 2.02 -1.26 -4.76 118.70 131.19 1i3r s GLU 55 Ca -0.02 1.48 0.13 0.00 0.02 0.00 0.00 54.97 56.58 1i3r s GLU 55 Cb -0.12 -4.05 0.95 0.00 0.10 0.00 0.00 34.13 31.02 1i3r s GLU 55 CO -0.10 -1.42 1.83 0.00 0.02 0.00 0.00 175.26 175.59 1i3r h ALA 56 N 10.99 2.02 -0.32 5.21 0.00 -1.94 -1.27 119.26 133.94 1i3r h ALA 56 Ca -0.32 0.03 0.09 0.00 0.00 0.00 0.00 54.91 54.72 1i3r h ALA 56 Cb 1.14 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.87 1i3r h ALA 56 CO 1.02 -0.32 0.26 1.96 0.00 0.00 0.00 179.25 182.16 1i3r h GLN 57 N 0.54 0.00 -0.14 0.00 1.08 -1.89 -0.13 115.11 114.57 1i3r h GLN 57 Ca 0.50 0.00 -0.09 0.00 -1.45 0.00 0.00 58.65 57.62 1i3r h GLN 57 Cb 1.05 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.47 1i3r h GLN 57 CO -0.24 0.00 -0.29 0.78 -0.95 0.00 0.00 178.83 178.13 1i3r h GLY 58 N 0.00 0.29 1.33 3.46 0.00 -1.63 -1.32 103.07 105.20 1i3r h GLY 58 Ca 0.15 -0.23 -0.29 0.00 0.00 0.00 0.00 47.33 46.95 1i3r h GLY 58 CO -0.00 0.21 -1.24 0.00 0.00 0.00 0.00 176.54 175.52 1i3r h ALA 59 N 1.46 0.03 -0.38 3.60 0.00 -1.17 -2.69 119.26 120.12 1i3r h ALA 59 Ca 0.03 -0.79 -0.08 0.00 0.00 0.00 0.00 54.91 54.08 1i3r h ALA 59 Cb 0.65 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.51 1i3r h ALA 59 CO 0.05 0.74 -0.09 -0.07 0.00 0.00 0.00 179.25 179.88 1i3r h LEU 60 N 0.24 0.63 -0.76 0.00 3.38 -1.22 0.29 115.31 117.87 1i3r h LEU 60 Ca -0.18 -0.17 -0.10 0.00 0.09 0.00 0.00 57.88 57.52 1i3r h LEU 60 Cb 1.91 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 42.48 1i3r h LEU 60 CO 0.23 0.76 -0.15 0.00 0.09 0.00 0.00 178.44 179.37 1i3r h ALA 61 N 1.30 0.94 -0.32 1.53 0.00 -1.28 -1.56 119.26 119.88 1i3r h ALA 61 Ca 0.11 -0.34 -0.09 0.00 0.00 0.00 0.00 54.91 54.59 1i3r h ALA 61 Cb 0.51 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1i3r h ALA 61 CO 0.03 0.61 -0.14 -0.91 0.00 0.00 0.00 179.25 178.84 1i3r h ASN 62 N 0.70 0.67 -0.97 0.00 4.21 -1.02 -2.64 115.58 116.53 1i3r h ASN 62 Ca 0.11 -0.40 0.02 0.00 1.21 0.00 0.00 56.30 57.24 1i3r h ASN 62 Cb 0.65 -0.19 -0.05 0.00 -1.12 0.00 0.00 38.32 37.61 1i3r h ASN 62 CO 0.05 0.92 0.64 0.40 -1.29 0.00 0.00 177.43 178.15 1i3r h ILE 63 N 0.42 1.21 -0.97 2.81 1.08 -0.83 -1.45 117.51 119.78 1i3r h ILE 63 Ca 0.07 -0.44 0.05 0.00 -0.39 0.00 0.00 64.86 64.16 1i3r h ILE 63 Cb 0.66 -0.18 -0.06 0.00 -3.07 0.00 0.00 36.82 34.17 1i3r h ILE 63 CO 0.04 0.23 0.63 0.00 -0.69 0.00 0.00 178.15 178.37 1i3r h ALA 64 N 1.38 1.41 -0.42 1.87 0.00 -1.06 0.14 119.26 122.58 1i3r h ALA 64 Ca 0.37 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 55.17 1i3r h ALA 64 Cb -0.07 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.38 1i3r h ALA 64 CO -0.10 0.47 -0.05 0.28 0.00 0.00 0.00 179.25 179.84 1i3r h VAL 65 N 1.17 1.27 -0.12 0.00 2.07 -0.97 -1.91 116.25 117.76 1i3r h VAL 65 Ca 0.40 -1.12 -0.03 0.00 0.82 0.00 0.00 66.70 66.77 1i3r h VAL 65 Cb 0.10 1.15 -0.01 0.00 -1.52 0.00 0.00 31.29 31.02 1i3r h VAL 65 CO -0.14 0.38 -0.07 0.78 0.02 0.00 0.00 177.57 178.53 1i3r h ASN 66 N 0.60 0.16 -0.32 0.57 -0.26 -0.25 0.66 115.58 116.75 1i3r h ASN 66 Ca 0.11 -0.02 -0.06 0.00 -0.56 0.00 0.00 56.30 55.77 1i3r h ASN 66 Cb 0.57 -0.04 -0.01 0.00 -1.06 0.00 0.00 38.32 37.77 1i3r h ASN 66 CO 0.03 0.27 -0.03 0.50 -1.06 0.00 0.00 177.43 177.14 1i3r h LYS 67 N 0.17 0.58 -0.21 0.81 3.64 -0.36 -0.08 116.57 121.12 1i3r h LYS 67 Ca 0.04 -0.20 -0.16 0.00 -1.27 0.00 0.00 60.65 59.06 1i3r h LYS 67 Cb 0.25 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1i3r h LYS 67 CO 0.01 0.74 -0.48 0.00 -2.27 0.00 0.00 179.45 177.45 1i3r h ALA 68 N 0.82 0.34 -0.25 5.00 0.00 -0.85 -3.03 119.26 121.29 1i3r h ALA 68 Ca 0.09 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 1i3r h ALA 68 Cb 0.50 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1i3r h ALA 68 CO 0.02 0.50 0.13 -0.91 0.00 0.00 0.00 179.25 178.99 1i3r h ASN 69 N 0.40 0.30 -0.28 0.00 2.35 -0.80 -2.77 115.58 114.79 1i3r h ASN 69 Ca -0.00 -0.02 0.00 0.00 -0.55 0.00 0.00 56.30 55.73 1i3r h ASN 69 Cb 1.09 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 39.37 1i3r h ASN 69 CO 0.11 0.26 0.17 0.25 -1.65 0.00 0.00 177.43 176.57 1i3r h LEU 70 N 0.35 0.33 -0.61 1.61 5.85 -0.88 -0.15 115.31 121.81 1i3r h LEU 70 Ca 0.09 -0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.79 1i3r h LEU 70 Cb 0.03 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 40.95 1i3r h LEU 70 CO -0.01 0.27 0.40 0.44 -0.34 0.00 0.00 178.44 179.19 1i3r h ASP 71 N 0.36 0.69 -0.88 1.25 3.32 -1.52 0.13 116.42 119.78 1i3r h ASP 71 Ca 0.10 -0.01 0.03 0.00 0.02 0.00 0.00 57.03 57.17 1i3r h ASP 71 Cb -0.01 -0.17 -0.05 0.00 0.22 0.00 0.00 39.33 39.32 1i3r h ASP 71 CO -0.02 0.50 0.57 0.58 -1.72 0.00 0.00 179.24 179.15 1i3r h VAL 72 N 0.82 1.15 -0.10 -1.35 2.07 -1.31 -0.92 116.25 116.61 1i3r h VAL 72 Ca 0.23 -0.38 -0.10 0.00 0.82 0.00 0.00 66.70 67.27 1i3r h VAL 72 Cb -0.08 -0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 29.62 1i3r h VAL 72 CO -0.06 0.20 -0.38 0.24 0.02 0.00 0.00 177.57 177.59 1i3r h MET 73 N 1.11 0.21 -0.27 1.57 2.86 -0.08 -0.41 114.93 119.93 1i3r h MET 73 Ca 0.35 -0.09 -0.03 0.00 -2.06 0.00 0.00 59.70 57.86 1i3r h MET 73 Cb -0.01 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 31.63 1i3r h MET 73 CO -0.11 0.57 0.05 0.87 1.06 0.00 0.00 176.91 179.34 1i3r h LYS 74 N 0.18 0.45 0.38 1.72 1.57 0.46 -2.18 116.57 119.15 1i3r h LYS 74 Ca 0.02 -0.12 -0.02 0.00 -1.87 0.00 0.00 60.65 58.66 1i3r h LYS 74 Cb 0.76 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.02 1i3r h LYS 74 CO 0.06 0.56 -0.18 0.93 -0.57 0.00 0.00 179.45 180.24 1i3r h GLU 75 N 0.26 -0.49 -0.82 3.15 4.39 -1.11 0.35 114.58 120.32 1i3r h GLU 75 Ca 0.08 0.03 0.24 0.00 0.34 0.00 0.00 59.36 60.05 1i3r h GLU 75 Cb 0.33 0.11 -0.03 0.00 -0.10 0.00 0.00 28.75 29.06 1i3r h GLU 75 CO 0.00 -0.28 0.69 -0.09 -1.16 0.00 0.00 179.01 178.17 1i3r h ARG 76 N -0.59 0.00 -0.33 2.33 2.43 -0.98 0.27 114.38 117.51 1i3r h ARG 76 Ca -0.05 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 1i3r h ARG 76 Cb 0.44 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.99 1i3r h ARG 76 CO 0.09 0.00 0.00 -1.13 -1.51 0.00 0.00 179.97 177.42 1i3r n SER 77 N -3.95 3.35 -3.89 -3.80 3.41 -0.83 -4.97 113.62 102.94 1i3r n SER 77 Ca 0.17 -2.38 -0.29 0.00 -0.26 0.00 0.00 58.87 56.11 1i3r n SER 77 Cb 0.98 -0.36 0.03 0.00 -0.26 0.00 0.00 64.21 64.59 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 0.18 -4.17 -3.21 4.04 5.15 0.96 -2.03 115.26 116.18 1i3r n ASN 78 Ca 0.16 -0.79 -0.22 0.00 -0.60 0.00 0.00 54.58 53.13 1i3r n ASN 78 Cb 0.61 -3.88 0.00 0.00 -0.53 0.00 0.00 39.78 35.99 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 -4.07 -4.74 1.20 3.02 0.12 -4.94 115.26 102.99 1i3r n ASN 79 Ca -0.01 -0.30 -0.41 0.00 -0.03 0.00 0.00 54.58 53.82 1i3r n ASN 79 Cb 0.55 -3.36 -0.05 0.00 -0.61 0.00 0.00 39.78 36.31 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 -2.93 4.29 0.22 3.41 2.01 -0.86 -5.04 115.64 116.73 1i3r s THR 80 Ca 0.34 2.05 0.07 0.00 0.31 0.00 0.00 61.69 64.45 1i3r s THR 80 Cb -0.17 -4.31 -0.04 0.00 0.01 0.00 0.00 72.50 67.99 1i3r s THR 80 CO 0.42 0.39 0.13 -2.16 -0.69 0.00 0.00 174.62 172.71 1i3r s PRO 81 N -0.50 2.79 0.29 4.92 0.04 -1.26 -5.04 135.00 136.25 1i3r s PRO 81 Ca 0.45 -1.05 0.08 0.00 0.04 0.00 0.00 61.00 60.52 1i3r s PRO 81 Cb -0.25 -2.52 -0.04 0.00 0.04 0.00 0.00 34.50 31.73 1i3r s PRO 81 CO 0.31 0.43 0.15 -0.51 0.04 0.00 0.00 177.00 177.42 1i3r s ASP 82 N -3.50 5.05 0.94 6.66 1.01 -1.26 -5.11 116.67 120.45 1i3r s ASP 82 Ca 0.32 -0.51 -0.11 0.00 0.71 0.00 0.00 52.55 52.95 1i3r s ASP 82 Cb -0.08 -1.03 0.16 0.00 1.01 0.00 0.00 42.92 42.97 1i3r s ASP 82 CO 0.23 -0.15 1.10 0.00 0.21 0.00 0.00 175.17 176.56 1i3r s ALA 83 N -2.28 1.21 -0.10 5.23 0.00 -1.26 -4.99 121.76 119.56 1i3r s ALA 83 Ca 0.35 0.20 -0.19 0.00 0.00 0.00 0.00 51.96 52.32 1i3r s ALA 83 Cb -0.06 -3.31 -0.04 0.00 0.00 0.00 0.00 23.12 19.71 1i3r s ALA 83 CO 0.23 -2.72 0.51 -0.80 0.00 0.00 0.00 175.76 172.99 1i3r s ASN 84 N -2.97 6.75 -0.35 0.00 0.01 -1.26 -4.84 114.94 112.28 1i3r s ASN 84 Ca 0.65 0.89 -0.13 0.00 -0.71 0.00 0.00 52.86 53.57 1i3r s ASN 84 Cb -0.21 -2.31 -0.01 0.00 0.41 0.00 0.00 41.25 39.14 1i3r s ASN 84 CO 0.59 0.01 0.24 -0.69 -1.51 0.00 0.00 177.10 175.73 1i3r s VAL 85 N 0.52 5.15 0.66 1.60 1.01 0.12 -4.60 120.40 124.85 1i3r s VAL 85 Ca 0.28 -0.36 -0.16 0.00 0.00 0.00 0.00 61.98 61.73 1i3r s VAL 85 Cb -0.16 -3.69 0.00 0.00 0.00 0.00 0.00 36.38 32.53 1i3r s VAL 85 CO 0.12 -0.07 1.18 0.00 0.00 0.00 0.00 175.10 176.33 1i3r s ALA 86 N 1.69 2.36 0.52 5.51 0.00 -1.26 -1.92 121.76 128.66 1i3r s ALA 86 Ca 0.05 0.84 -0.06 0.00 0.00 0.00 0.00 51.96 52.79 1i3r s ALA 86 Cb -0.18 -3.42 -0.02 0.00 0.00 0.00 0.00 23.12 19.50 1i3r s ALA 86 CO 0.10 -1.46 0.83 -1.25 0.00 0.00 0.00 175.76 173.98 1i3r s PRO 87 N -3.75 3.32 -0.16 0.00 0.04 -1.26 -4.50 135.00 128.69 1i3r s PRO 87 Ca 0.73 0.14 -0.06 0.00 0.04 0.00 0.00 61.00 61.85 1i3r s PRO 87 Cb -0.27 -2.33 -0.04 0.00 0.04 0.00 0.00 34.50 31.90 1i3r s PRO 87 CO 0.40 -0.39 0.06 -2.00 0.04 0.00 0.00 177.00 175.10 1i3r s GLU 88 N -4.84 3.76 -0.04 4.56 2.12 0.73 -4.91 118.70 120.08 1i3r s GLU 88 Ca 0.50 -0.33 0.07 0.00 0.36 0.00 0.00 54.97 55.56 1i3r s GLU 88 Cb -0.10 -3.14 -0.01 0.00 0.26 0.00 0.00 34.13 31.13 1i3r s GLU 88 CO 0.45 0.39 -0.25 0.08 -0.54 0.00 0.00 175.26 175.40 1i3r s VAL 89 N 0.02 1.99 -0.02 3.70 1.01 -1.26 -0.43 120.40 125.41 1i3r s VAL 89 Ca 0.06 -1.05 0.00 0.00 0.00 0.00 0.00 61.98 60.98 1i3r s VAL 89 Cb -0.12 -1.67 0.03 0.00 0.00 0.00 0.00 36.38 34.61 1i3r s VAL 89 CO 0.01 0.56 0.01 -0.89 0.00 0.00 0.00 175.10 174.79 1i3r s THR 90 N -0.35 0.05 -0.12 3.92 2.01 -0.70 -4.99 115.64 115.46 1i3r s THR 90 Ca 0.02 0.14 -0.00 0.00 0.31 0.00 0.00 61.69 62.16 1i3r s THR 90 Cb -0.12 -0.15 -0.02 0.00 0.01 0.00 0.00 72.50 72.22 1i3r s THR 90 CO 0.01 0.10 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.25 1i3r s VAL 91 N 0.92 3.33 0.24 3.82 1.01 -1.26 -0.54 120.40 127.92 1i3r s VAL 91 Ca -0.08 -0.58 -0.18 0.00 0.00 0.00 0.00 61.98 61.14 1i3r s VAL 91 Cb -0.12 -2.40 0.02 0.00 0.00 0.00 0.00 36.38 33.88 1i3r s VAL 91 CO -0.02 0.54 0.58 -1.48 0.00 0.00 0.00 175.10 174.72 1i3r s LEU 92 N 0.04 0.01 0.14 3.92 2.34 -0.29 -4.99 118.68 119.85 1i3r s LEU 92 Ca -0.03 -0.64 -0.11 0.00 0.06 0.00 0.00 54.13 53.41 1i3r s LEU 92 Cb -0.14 2.26 -0.06 0.00 -0.56 0.00 0.00 46.19 47.68 1i3r s LEU 92 CO 0.04 -1.18 0.48 -0.94 -1.06 0.00 0.00 176.35 173.68 1i3r s SER 93 N -2.93 6.67 0.25 1.48 1.04 -1.26 0.14 113.70 119.09 1i3r s SER 93 Ca 0.13 0.88 -0.04 0.00 0.48 0.00 0.00 55.95 57.41 1i3r s SER 93 Cb -0.03 -2.21 0.29 0.00 0.10 0.00 0.00 66.02 64.17 1i3r s SER 93 CO 0.04 0.08 1.80 -0.09 0.98 0.00 0.00 173.24 176.05 1i3r h ARG 94 N 3.28 0.99 -4.24 4.02 2.43 -1.28 -3.46 114.38 116.12 1i3r h ARG 94 Ca -0.48 -0.20 -0.17 0.00 -0.81 0.00 0.00 59.98 58.33 1i3r h ARG 94 Cb 1.18 -0.15 -0.13 0.00 -0.42 0.00 0.00 29.97 30.45 1i3r h ARG 94 CO 0.68 0.85 -0.47 -1.54 -1.51 0.00 0.00 179.97 177.97 1i3r s SER 95 N -6.49 0.11 0.16 -3.80 1.04 -1.26 -5.07 113.70 98.40 1i3r s SER 95 Ca -0.11 -1.16 -0.33 0.00 0.48 0.00 0.00 55.95 54.83 1i3r s SER 95 Cb 0.15 0.41 -0.16 0.00 0.10 0.00 0.00 66.02 66.53 1i3r s SER 95 CO 0.82 -0.89 1.17 -2.65 0.98 0.00 0.00 173.24 172.67 1i3r n PRO 96 N -0.24 1.13 -3.24 4.02 -0.02 -1.26 -4.92 135.00 130.46 1i3r n PRO 96 Ca -0.02 0.40 -0.39 0.00 -2.02 0.00 0.00 63.50 61.48 1i3r n PRO 96 Cb 0.64 -1.91 -0.06 0.00 -0.02 0.00 0.00 33.50 32.16 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 -0.14 4.75 -0.03 -1.45 1.01 -1.26 -5.08 120.40 118.19 1i3r s VAL 97 Ca 0.74 1.25 0.01 0.00 0.00 0.00 0.00 61.98 63.98 1i3r s VAL 97 Cb -0.87 -3.92 0.02 0.00 0.00 0.00 0.00 36.38 31.61 1i3r s VAL 97 CO 0.52 0.53 -0.02 0.20 0.00 0.00 0.00 175.10 176.33 1i3r s ASN 98 N -0.94 0.56 0.10 3.32 0.01 -1.26 -5.04 114.94 111.68 1i3r s ASN 98 Ca 0.30 -0.06 -0.35 0.00 -0.71 0.00 0.00 52.86 52.03 1i3r s ASN 98 Cb -0.19 -0.27 -0.15 0.00 0.41 0.00 0.00 41.25 41.04 1i3r s ASN 98 CO 0.19 -0.07 1.48 0.18 -1.51 0.00 0.00 177.10 177.37 1i3r n LEU 99 N 3.99 2.38 0.00 0.60 4.77 -1.26 -1.83 117.00 125.65 1i3r n LEU 99 Ca -0.25 1.10 0.00 0.00 -0.03 0.00 0.00 56.01 56.82 1i3r n LEU 99 Cb 0.51 -1.30 0.00 0.00 -2.33 0.00 0.00 43.42 40.30 1i3r n LEU 99 CO 0.23 -0.65 0.00 0.61 -1.33 0.00 0.00 177.39 176.25 1i3r n GLY 100 N 3.04 0.67 3.33 -0.72 0.00 -0.92 -5.00 105.19 105.59 1i3r n GLY 100 Ca 0.18 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.16 3.38 0.24 1.61 2.12 -0.76 -4.95 118.70 120.18 1i3r s GLU 101 Ca 0.00 -0.63 -0.29 0.00 0.36 0.00 0.00 54.97 54.41 1i3r s GLU 101 Cb 0.00 -3.10 -0.15 0.00 0.26 0.00 0.00 34.13 31.14 1i3r s GLU 101 CO 0.00 -0.22 0.92 -2.30 -0.54 0.00 0.00 175.26 173.11 1i3r n PRO 102 N 4.82 0.95 -1.08 4.30 -0.02 -1.26 -4.27 135.00 138.43 1i3r n PRO 102 Ca -0.17 0.33 0.00 0.00 -2.02 0.00 0.00 63.50 61.64 1i3r n PRO 102 Cb 0.51 -1.64 0.00 0.00 -0.02 0.00 0.00 33.50 32.35 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 1.57 0.00 -3.78 2.55 2.85 -0.56 -5.01 115.26 112.89 1i3r n ASN 103 Ca 0.13 -0.69 -0.13 0.00 -0.11 0.00 0.00 54.58 53.78 1i3r n ASN 103 Cb 0.28 0.00 -0.12 0.00 1.24 0.00 0.00 39.78 41.18 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 -2.25 -0.01 -0.20 -1.44 1.01 -1.26 -2.32 121.20 114.72 1i3r s ILE 104 Ca 0.00 0.05 -0.10 0.00 0.00 0.00 0.00 60.65 60.59 1i3r s ILE 104 Cb 0.00 -0.32 -0.05 0.00 0.01 0.00 0.00 42.46 42.10 1i3r s ILE 104 CO 0.00 0.02 0.14 -0.76 0.00 0.00 0.00 174.94 174.34 1i3r s LEU 105 N 0.46 4.21 -0.23 2.97 1.43 0.15 -0.72 118.68 126.95 1i3r s LEU 105 Ca -0.03 0.24 -0.07 0.00 -1.03 0.00 0.00 54.13 53.25 1i3r s LEU 105 Cb -0.04 -2.11 -0.03 0.00 0.03 0.00 0.00 46.19 44.04 1i3r s LEU 105 CO -0.02 0.17 0.05 -0.63 0.23 0.00 0.00 176.35 176.14 1i3r s ILE 106 N 0.42 4.23 -0.44 -0.59 1.01 0.36 -1.55 121.20 124.64 1i3r s ILE 106 Ca 0.09 -0.21 -0.10 0.00 0.00 0.00 0.00 60.65 60.42 1i3r s ILE 106 Cb -0.11 -2.95 0.08 0.00 0.01 0.00 0.00 42.46 39.49 1i3r s ILE 106 CO -0.01 0.38 0.30 0.00 0.00 0.00 0.00 174.94 175.60 1i3r s PHE 108 N 1.45 3.13 -0.32 0.00 5.36 0.30 -1.06 117.98 126.84 1i3r s PHE 108 Ca 0.04 -0.09 -0.10 0.00 -0.96 0.00 0.00 56.93 55.82 1i3r s PHE 108 Cb -0.24 -3.07 0.00 0.00 -0.34 0.00 0.00 43.02 39.38 1i3r s PHE 108 CO 0.02 -0.71 0.16 0.42 -1.46 0.00 0.00 175.22 173.65 1i3r s ILE 109 N 2.46 4.56 0.21 3.12 1.01 -0.15 -1.72 121.20 130.70 1i3r s ILE 109 Ca 0.18 -0.52 0.09 0.00 0.00 0.00 0.00 60.65 60.40 1i3r s ILE 109 Cb -0.15 -3.37 -0.05 0.00 0.01 0.00 0.00 42.46 38.90 1i3r s ILE 109 CO 0.15 0.01 -0.16 -0.62 0.00 0.00 0.00 174.94 174.32 1i3r s ASP 110 N 1.60 2.81 -1.03 3.58 2.15 0.43 -0.49 116.67 125.72 1i3r s ASP 110 Ca 0.04 -0.99 -0.13 0.00 0.43 0.00 0.00 52.55 51.90 1i3r s ASP 110 Cb -0.17 -0.18 -0.02 0.00 -0.30 0.00 0.00 42.92 42.25 1i3r s ASP 110 CO 0.06 -0.10 0.79 0.29 -0.17 0.00 0.00 175.17 176.04 1i3r n LYS 111 N -0.31 -1.45 -4.14 4.34 5.02 -0.71 -0.19 118.16 120.71 1i3r n LYS 111 Ca -0.08 0.72 -0.09 0.00 -2.02 0.00 0.00 58.31 56.84 1i3r n LYS 111 Cb 0.60 -4.52 -0.10 0.00 -0.02 0.00 0.00 35.03 30.99 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 -3.33 0.81 -0.23 2.13 -0.71 -1.04 -4.30 117.98 111.30 1i3r s PHE 112 Ca 0.36 -1.19 -0.28 0.00 -1.04 0.00 0.00 56.93 54.78 1i3r s PHE 112 Cb -0.11 -0.47 0.14 0.00 -1.21 0.00 0.00 43.02 41.37 1i3r s PHE 112 CO 0.82 -0.47 1.10 0.45 -1.34 0.00 0.00 175.22 175.78 1i3r s SER 113 N -3.03 -0.32 1.16 1.98 0.15 -0.81 -0.71 113.70 112.12 1i3r s SER 113 Ca 0.20 0.47 -0.13 0.00 0.70 0.00 0.00 55.95 57.20 1i3r s SER 113 Cb 0.07 0.43 0.28 0.00 -1.71 0.00 0.00 66.02 65.09 1i3r s SER 113 CO -0.01 -0.21 1.03 -2.16 1.20 0.00 0.00 173.24 173.09 1i3r s PRO 114 N -0.56 -0.88 -1.34 5.44 0.04 -1.26 0.11 135.00 136.54 1i3r s PRO 114 Ca 0.02 0.72 -0.14 0.00 0.04 0.00 0.00 61.00 61.64 1i3r s PRO 114 Cb -0.02 -1.57 0.09 0.00 0.04 0.00 0.00 34.50 33.04 1i3r s PRO 114 CO -0.04 -3.67 1.91 -0.35 0.04 0.00 0.00 177.00 174.89 1i3r n PRO 115 N -4.86 3.18 -3.66 0.56 -0.04 -1.26 -4.86 135.00 124.05 1i3r n PRO 115 Ca 0.03 -3.15 -0.10 0.00 -0.04 0.00 0.00 63.50 60.23 1i3r n PRO 115 Cb 0.55 -3.24 -0.08 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 2.72 -0.01 0.21 0.52 -7.23 -1.26 -5.03 120.40 110.33 1i3r s VAL 116 Ca 0.47 0.02 -0.15 0.00 -1.81 0.00 0.00 61.98 60.51 1i3r s VAL 116 Cb 0.08 -0.85 0.01 0.00 0.56 0.00 0.00 36.38 36.18 1i3r s VAL 116 CO -0.01 0.01 0.50 0.68 -0.31 0.00 0.00 175.10 175.97 1i3r s VAL 117 N 1.05 0.02 -0.18 1.32 -7.23 -1.26 -4.73 120.40 109.39 1i3r s VAL 117 Ca -0.06 -1.04 -0.00 0.00 -1.81 0.00 0.00 61.98 59.07 1i3r s VAL 117 Cb -0.05 -1.81 0.04 0.00 0.56 0.00 0.00 36.38 35.12 1i3r s VAL 117 CO -0.10 -0.10 -0.07 0.20 -0.31 0.00 0.00 175.10 174.72 1i3r s ASN 118 N -2.93 3.04 -0.14 4.85 0.01 -0.77 -4.99 114.94 114.00 1i3r s ASN 118 Ca 0.14 -0.75 -0.01 0.00 -0.71 0.00 0.00 52.86 51.52 1i3r s ASN 118 Cb -0.01 -1.02 -0.02 0.00 0.41 0.00 0.00 41.25 40.62 1i3r s ASN 118 CO 0.01 -0.18 -0.10 -0.69 -1.51 0.00 0.00 177.10 174.63 1i3r s VAL 119 N 1.56 3.27 -0.08 1.60 1.01 -1.26 -0.51 120.40 125.98 1i3r s VAL 119 Ca -0.00 -0.58 0.02 0.00 0.00 0.00 0.00 61.98 61.42 1i3r s VAL 119 Cb -0.16 -2.40 0.01 0.00 0.00 0.00 0.00 36.38 33.84 1i3r s VAL 119 CO -0.08 0.51 -0.14 -0.89 0.00 0.00 0.00 175.10 174.50 1i3r s THR 120 N 0.40 1.32 0.01 3.92 2.01 0.82 -4.98 115.64 119.15 1i3r s THR 120 Ca -0.09 -0.57 -0.13 0.00 0.31 0.00 0.00 61.69 61.21 1i3r s THR 120 Cb -0.15 -1.20 -0.06 0.00 0.01 0.00 0.00 72.50 71.10 1i3r s THR 120 CO 0.05 0.40 0.38 0.26 -0.69 0.00 0.00 174.62 175.02 1i3r s TRP 121 N 0.73 3.68 -0.06 4.92 0.52 -1.26 0.32 118.94 127.78 1i3r s TRP 121 Ca -0.13 0.90 -0.00 0.00 0.02 0.00 0.00 56.10 56.88 1i3r s TRP 121 Cb -0.16 -2.22 0.03 0.00 -1.15 0.00 0.00 33.47 29.97 1i3r s TRP 121 CO 0.03 0.62 -0.01 -0.51 0.02 0.00 0.00 176.95 177.09 1i3r s LEU 122 N -1.32 0.90 -0.24 2.99 1.43 0.13 -1.93 118.68 120.64 1i3r s LEU 122 Ca 0.26 -0.09 -0.05 0.00 -1.03 0.00 0.00 54.13 53.22 1i3r s LEU 122 Cb -0.15 -0.40 -0.01 0.00 0.03 0.00 0.00 46.19 45.65 1i3r s LEU 122 CO 0.14 -0.14 -0.00 -0.60 0.23 0.00 0.00 176.35 175.98 1i3r s ARG 123 N 1.50 3.37 0.00 1.70 3.52 -0.07 0.16 118.95 129.13 1i3r s ARG 123 Ca -0.02 -0.64 0.00 0.00 -0.13 0.00 0.00 55.73 54.93 1i3r s ARG 123 Cb -0.13 -3.12 0.00 0.00 -1.56 0.00 0.00 34.95 30.14 1i3r s ARG 123 CO -0.03 -0.24 0.00 0.09 -0.81 0.00 0.00 175.30 174.31 1i3r n ASN 124 N 4.83 -5.16 0.00 -2.12 3.02 0.14 -1.34 115.26 114.63 1i3r n ASN 124 Ca -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.38 1i3r n ASN 124 Cb 0.50 -3.10 0.00 0.00 -0.61 0.00 0.00 39.78 36.58 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 0.34 0.71 3.49 7.41 0.00 -1.26 -5.00 105.19 110.88 1i3r n GLY 125 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.72 2.27 0.64 1.61 3.52 -0.45 -5.05 118.95 120.76 1i3r s ARG 126 Ca 0.00 -0.87 -0.18 0.00 -0.13 0.00 0.00 55.73 54.56 1i3r s ARG 126 Cb 0.00 -2.29 -0.02 0.00 -1.56 0.00 0.00 34.95 31.08 1i3r s ARG 126 CO 0.00 0.57 1.10 -2.30 -0.81 0.00 0.00 175.30 173.86 1i3r n PRO 127 N 1.73 0.93 -3.83 5.12 -0.02 -1.26 -0.89 135.00 136.77 1i3r n PRO 127 Ca -0.16 0.37 -0.27 0.00 -2.02 0.00 0.00 63.50 61.41 1i3r n PRO 127 Cb 0.52 -2.33 -0.17 0.00 -0.02 0.00 0.00 33.50 31.51 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 -1.50 0.85 -0.77 -1.45 1.01 -0.81 -4.76 120.40 112.97 1i3r s VAL 128 Ca 0.79 -0.51 0.07 0.00 0.00 0.00 0.00 61.98 62.32 1i3r s VAL 128 Cb -0.39 -1.12 0.10 0.00 0.00 0.00 0.00 36.38 34.97 1i3r s VAL 128 CO 0.44 0.05 0.86 0.35 0.00 0.00 0.00 175.10 176.80 1i3r n THR 129 N 4.96 0.32 -4.32 3.92 -2.24 -1.26 -4.53 114.28 111.13 1i3r n THR 129 Ca -0.10 -0.66 -0.34 0.00 -2.27 0.00 0.00 64.05 60.68 1i3r n THR 129 Cb 0.48 0.94 -0.11 0.00 -2.10 0.00 0.00 70.33 69.53 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 -0.71 3.68 -0.00 -0.78 0.41 -1.26 -4.48 118.70 115.56 1i3r s GLU 130 Ca 0.10 -0.48 0.00 0.00 -0.41 0.00 0.00 54.97 54.19 1i3r s GLU 130 Cb 0.06 -2.96 0.00 0.00 -1.78 0.00 0.00 34.13 29.45 1i3r s GLU 130 CO 0.09 0.29 0.00 0.41 -0.49 0.00 0.00 175.26 175.56 1i3r n GLY 131 N 3.41 0.37 3.57 -1.39 0.00 -1.26 -4.83 105.19 105.07 1i3r n GLY 131 Ca -0.17 -0.98 -0.30 0.00 0.00 0.00 0.00 46.02 44.57 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 -2.00 3.34 0.23 1.61 -7.23 -1.26 -0.97 120.40 114.13 1i3r s VAL 132 Ca 0.00 -1.26 -0.15 0.00 -1.81 0.00 0.00 61.98 58.76 1i3r s VAL 132 Cb 0.00 -2.56 0.01 0.00 0.56 0.00 0.00 36.38 34.39 1i3r s VAL 132 CO 0.00 0.13 0.51 -0.94 -0.31 0.00 0.00 175.10 174.49 1i3r s SER 133 N -2.16 -0.16 0.20 4.85 1.04 -0.49 -4.98 113.70 112.01 1i3r s SER 133 Ca 0.21 -0.74 -0.16 0.00 0.48 0.00 0.00 55.95 55.74 1i3r s SER 133 Cb -0.11 0.59 0.02 0.00 0.10 0.00 0.00 66.02 66.62 1i3r s SER 133 CO 0.13 -1.12 0.48 -1.83 0.98 0.00 0.00 173.24 171.88 1i3r s GLU 134 N -3.95 1.38 0.42 4.02 -1.05 -1.26 0.35 118.70 118.60 1i3r s GLU 134 Ca 0.16 -0.97 0.08 0.00 -0.15 0.00 0.00 54.97 54.09 1i3r s GLU 134 Cb -0.01 0.49 0.00 0.00 -0.44 0.00 0.00 34.13 34.17 1i3r s GLU 134 CO 0.04 -0.57 0.52 0.95 0.95 0.00 0.00 175.26 177.15 1i3r s THR 135 N -3.91 2.87 0.06 1.83 -4.23 -0.77 -5.03 115.64 106.47 1i3r s THR 135 Ca 0.12 -1.10 -0.01 0.00 -1.18 0.00 0.00 61.69 59.52 1i3r s THR 135 Cb -0.00 -2.97 0.01 0.00 1.34 0.00 0.00 72.50 70.87 1i3r s THR 135 CO -0.01 0.00 0.08 1.33 -0.54 0.00 0.00 174.62 175.48 1i3r n VAL 136 N -1.77 0.00 -2.57 2.29 0.24 -1.26 -4.73 118.33 110.52 1i3r n VAL 136 Ca 0.07 -0.09 -0.43 0.00 -2.04 0.00 0.00 64.34 61.85 1i3r n VAL 136 Cb 0.60 -1.65 -0.02 0.00 -1.47 0.00 0.00 33.84 31.30 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 -0.57 2.89 0.36 6.34 0.08 -1.26 -4.71 117.98 121.10 1i3r s PHE 137 Ca 0.05 0.90 -0.14 0.00 0.12 0.00 0.00 56.93 57.86 1i3r s PHE 137 Cb -0.00 -4.11 -0.08 0.00 -0.57 0.00 0.00 43.02 38.26 1i3r s PHE 137 CO 0.03 -1.20 0.77 -0.51 -0.10 0.00 0.00 175.22 174.21 1i3r s LEU 138 N 4.24 3.98 0.50 -0.37 1.43 0.43 -4.90 118.68 123.99 1i3r s LEU 138 Ca 0.49 1.27 -0.12 0.00 -1.03 0.00 0.00 54.13 54.74 1i3r s LEU 138 Cb -0.10 -4.11 -0.06 0.00 0.03 0.00 0.00 46.19 41.95 1i3r s LEU 138 CO 0.25 -0.28 0.90 -2.16 0.23 0.00 0.00 176.35 175.29 1i3r s PRO 139 N -3.27 3.78 0.36 1.29 0.04 -1.26 -1.67 135.00 134.27 1i3r s PRO 139 Ca 0.54 0.67 0.00 0.00 0.04 0.00 0.00 61.00 62.25 1i3r s PRO 139 Cb -0.10 -2.24 -0.00 0.00 0.04 0.00 0.00 34.50 32.20 1i3r s PRO 139 CO 0.21 -0.25 0.02 0.54 0.04 0.00 0.00 177.00 177.56 1i3r n ARG 140 N -1.80 1.04 0.10 4.56 1.74 -1.23 -4.77 116.66 116.30 1i3r n ARG 140 Ca 0.04 -2.68 -0.05 0.00 -0.77 0.00 0.00 57.85 54.40 1i3r n ARG 140 Cb 0.54 0.82 0.08 0.00 -1.02 0.00 0.00 32.46 32.88 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 0.93 0.14 0.00 0.55 3.32 -1.99 -3.45 116.42 115.92 1i3r h ASP 141 Ca -0.30 -0.10 0.00 0.00 0.02 0.00 0.00 57.03 56.66 1i3r h ASP 141 Cb 0.93 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 40.43 1i3r h ASP 141 CO 0.49 0.81 0.00 -0.90 -1.72 0.00 0.00 179.24 177.92 1i3r n ASP 142 N -3.74 0.00 -0.39 6.45 5.68 -1.26 -5.00 116.55 118.30 1i3r n ASP 142 Ca -0.02 0.00 0.07 0.00 -0.50 0.00 0.00 54.79 54.34 1i3r n ASP 142 Cb 0.70 0.00 0.01 0.00 -1.14 0.00 0.00 41.12 40.69 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 -2.44 2.11 1.44 -1.26 -5.02 115.22 110.05 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 0.07 0.00 0.12 0.00 0.00 29.99 30.18 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 -1.85 3.03 0.34 2.39 1.43 -1.26 -4.98 118.68 117.79 1i3r s LEU 144 Ca 0.13 0.11 0.09 0.00 -1.03 0.00 0.00 54.13 53.43 1i3r s LEU 144 Cb 0.12 -2.78 -0.06 0.00 0.03 0.00 0.00 46.19 43.50 1i3r s LEU 144 CO 0.35 -1.49 -0.00 -0.36 0.23 0.00 0.00 176.35 175.07 1i3r s PHE 145 N -3.05 2.52 0.04 0.29 0.40 0.11 -3.48 117.98 114.83 1i3r s PHE 145 Ca 0.60 -0.46 -0.02 0.00 -0.60 0.00 0.00 56.93 56.46 1i3r s PHE 145 Cb -0.09 -1.49 -0.03 0.00 0.51 0.00 0.00 43.02 41.92 1i3r s PHE 145 CO 0.42 0.49 -0.00 -0.98 0.70 0.00 0.00 175.22 175.85 1i3r s ARG 146 N -3.70 0.55 0.03 0.44 1.70 -0.67 -1.74 118.95 115.56 1i3r s ARG 146 Ca 0.35 -1.01 -0.22 0.00 -0.47 0.00 0.00 55.73 54.38 1i3r s ARG 146 Cb 0.01 0.20 0.05 0.00 -0.57 0.00 0.00 34.95 34.63 1i3r s ARG 146 CO 0.19 -0.11 0.51 0.21 -1.08 0.00 0.00 175.30 175.02 1i3r s LYS 147 N -3.18 1.00 -0.05 3.89 2.20 0.36 -0.43 119.74 123.54 1i3r s LYS 147 Ca 0.00 -0.19 0.05 0.00 -0.36 0.00 0.00 55.97 55.47 1i3r s LYS 147 Cb 0.02 0.46 -0.01 0.00 -1.51 0.00 0.00 37.83 36.79 1i3r s LYS 147 CO -0.07 -0.35 -0.21 -0.06 -0.36 0.00 0.00 175.35 174.30 1i3r s PHE 148 N -2.24 2.05 0.17 4.03 0.40 -1.26 -0.97 117.98 120.15 1i3r s PHE 148 Ca -0.06 -0.58 0.09 0.00 -0.60 0.00 0.00 56.93 55.78 1i3r s PHE 148 Cb -0.01 -1.35 -0.04 0.00 0.51 0.00 0.00 43.02 42.12 1i3r s PHE 148 CO -0.00 -0.17 -0.15 -1.01 0.70 0.00 0.00 175.22 174.59 1i3r s HIS 149 N -0.11 2.54 0.04 0.36 3.76 -0.22 -1.84 115.29 119.81 1i3r s HIS 149 Ca -0.02 -0.26 0.02 0.00 -0.15 0.00 0.00 55.06 54.65 1i3r s HIS 149 Cb -0.12 -1.27 -0.02 0.00 1.11 0.00 0.00 32.58 32.27 1i3r s HIS 149 CO 0.02 0.48 -0.07 0.71 -0.85 0.00 0.00 174.74 175.03 1i3r s TYR 150 N -1.55 0.64 -0.11 1.40 2.02 0.15 -1.00 117.35 118.91 1i3r s TYR 150 Ca 0.22 -0.46 -0.03 0.00 -0.37 0.00 0.00 57.07 56.43 1i3r s TYR 150 Cb -0.09 -0.39 0.05 0.00 -0.40 0.00 0.00 41.96 41.13 1i3r s TYR 150 CO 0.13 -0.08 0.13 -1.17 -1.57 0.00 0.00 175.55 172.99 1i3r s LEU 151 N -1.42 0.06 0.15 -1.29 2.96 -0.60 -1.40 118.68 117.14 1i3r s LEU 151 Ca -0.09 0.00 -0.30 0.00 -0.22 0.00 0.00 54.13 53.52 1i3r s LEU 151 Cb -0.09 0.08 -0.07 0.00 0.50 0.00 0.00 46.19 46.61 1i3r s LEU 151 CO 0.00 -0.28 1.12 0.42 -1.32 0.00 0.00 176.35 176.30 1i3r s THR 152 N 2.24 3.90 0.22 3.68 -4.23 -0.14 -0.67 115.64 120.64 1i3r s THR 152 Ca 0.04 1.57 -0.10 0.00 -1.18 0.00 0.00 61.69 62.02 1i3r s THR 152 Cb -0.13 -4.01 -0.01 0.00 1.34 0.00 0.00 72.50 69.69 1i3r s THR 152 CO -0.07 0.24 0.38 0.72 -0.54 0.00 0.00 174.62 175.35 1i3r s PHE 153 N 0.05 0.52 -0.33 3.99 -0.71 -0.98 -4.91 117.98 115.60 1i3r s PHE 153 Ca 0.51 -0.85 0.02 0.00 -1.04 0.00 0.00 56.93 55.58 1i3r s PHE 153 Cb -0.29 0.00 0.09 0.00 -1.21 0.00 0.00 43.02 41.61 1i3r s PHE 153 CO 0.34 -0.88 0.03 -1.17 -1.34 0.00 0.00 175.22 172.20 1i3r s LEU 154 N -3.04 4.46 0.12 -1.99 2.96 -1.26 -1.49 118.68 118.45 1i3r s LEU 154 Ca 0.25 -1.90 -0.34 0.00 -0.22 0.00 0.00 54.13 51.91 1i3r s LEU 154 Cb 0.01 -1.64 -0.17 0.00 0.50 0.00 0.00 46.19 44.89 1i3r s LEU 154 CO 0.08 -0.35 1.06 -2.65 -1.32 0.00 0.00 176.35 173.17 1i3r n PRO 155 N 4.36 0.69 -3.69 0.98 -0.02 -1.26 -4.82 135.00 131.24 1i3r n PRO 155 Ca -0.02 0.24 -0.15 0.00 -2.02 0.00 0.00 63.50 61.56 1i3r n PRO 155 Cb 0.42 -1.69 -0.08 0.00 -0.02 0.00 0.00 33.50 32.13 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 -0.10 -0.38 0.17 2.55 0.15 -1.26 -2.16 113.70 112.68 1i3r s SER 156 Ca 0.78 0.43 0.25 0.00 0.70 0.00 0.00 55.95 58.11 1i3r s SER 156 Cb -0.98 0.51 0.91 0.00 -1.71 0.00 0.00 66.02 64.75 1i3r s SER 156 CO 0.53 -0.43 1.75 0.35 1.20 0.00 0.00 173.24 176.65 1i3r n THR 157 N 1.52 0.60 0.05 6.45 -2.24 -1.26 -3.68 114.28 115.72 1i3r n THR 157 Ca -0.19 -0.05 -0.02 0.00 -2.27 0.00 0.00 64.05 61.52 1i3r n THR 157 Cb 0.56 -0.77 -0.08 0.00 -2.10 0.00 0.00 70.33 67.94 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 0.00 -2.21 3.42 3.32 -1.99 -3.48 116.42 115.47 1i3r h ASP 158 Ca 0.00 0.00 -0.48 0.00 0.02 0.00 0.00 57.03 56.57 1i3r h ASP 158 Cb 0.55 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 40.08 1i3r h ASP 158 CO 0.00 0.72 -0.46 -1.81 -1.72 0.00 0.00 179.24 175.97 1i3r s ASP 159 N -6.17 6.09 0.01 6.45 1.01 -1.24 -5.04 116.67 117.79 1i3r s ASP 159 Ca -0.01 -0.02 0.00 0.00 0.71 0.00 0.00 52.55 53.24 1i3r s ASP 159 Cb 0.08 -1.73 -0.01 0.00 1.01 0.00 0.00 42.92 42.27 1i3r s ASP 159 CO 0.80 -0.05 -0.03 0.72 0.21 0.00 0.00 175.17 176.82 1i3r s PHE 160 N -2.01 0.22 0.22 4.23 -0.71 -1.26 -4.45 117.98 114.22 1i3r s PHE 160 Ca 0.34 -0.33 0.10 0.00 -1.04 0.00 0.00 56.93 56.00 1i3r s PHE 160 Cb -0.09 -0.15 -0.05 0.00 -1.21 0.00 0.00 43.02 41.52 1i3r s PHE 160 CO 0.28 -0.11 -0.19 0.71 -1.34 0.00 0.00 175.22 174.57 1i3r s TYR 161 N -0.90 2.06 -0.04 3.49 1.51 0.37 0.28 117.35 124.12 1i3r s TYR 161 Ca -0.09 -0.42 -0.02 0.00 -1.01 0.00 0.00 57.07 55.53 1i3r s TYR 161 Cb -0.06 -0.96 0.03 0.00 -0.11 0.00 0.00 41.96 40.85 1i3r s TYR 161 CO -0.01 0.50 0.09 -0.51 -1.11 0.00 0.00 175.55 174.52 1i3r s ASP 162 N -3.06 -0.05 -0.45 2.29 1.01 0.12 0.76 116.67 117.30 1i3r s ASP 162 Ca 0.23 0.19 -0.11 0.00 0.71 0.00 0.00 52.55 53.56 1i3r s ASP 162 Cb -0.05 0.10 0.09 0.00 1.01 0.00 0.00 42.92 44.07 1i3r s ASP 162 CO 0.10 -0.11 0.32 0.00 0.21 0.00 0.00 175.17 175.69 1i3r s GLU 164 N 1.47 3.70 -0.11 0.00 2.12 0.15 -1.87 118.70 124.15 1i3r s GLU 164 Ca 0.04 -0.08 -0.00 0.00 0.36 0.00 0.00 54.97 55.29 1i3r s GLU 164 Cb -0.24 -3.78 -0.02 0.00 0.26 0.00 0.00 34.13 30.34 1i3r s GLU 164 CO 0.03 -0.59 -0.11 0.08 -0.54 0.00 0.00 175.26 174.13 1i3r s VAL 165 N 2.38 3.31 -0.12 3.70 1.01 0.42 -0.13 120.40 130.98 1i3r s VAL 165 Ca 0.19 -0.59 0.02 0.00 0.00 0.00 0.00 61.98 61.60 1i3r s VAL 165 Cb -0.15 -2.38 0.02 0.00 0.00 0.00 0.00 36.38 33.86 1i3r s VAL 165 CO 0.13 0.54 -0.16 -0.62 0.00 0.00 0.00 175.10 174.98 1i3r s ASP 166 N 0.04 2.58 0.05 3.32 2.15 0.33 0.62 116.67 125.76 1i3r s ASP 166 Ca -0.03 -0.46 0.05 0.00 0.43 0.00 0.00 52.55 52.53 1i3r s ASP 166 Cb -0.14 -1.16 -0.02 0.00 -0.30 0.00 0.00 42.92 41.30 1i3r s ASP 166 CO 0.04 0.01 -0.13 -2.28 -0.17 0.00 0.00 175.17 172.64 1i3r s HIS 167 N 1.04 1.12 0.59 -5.34 5.65 -1.26 -1.86 115.29 115.23 1i3r s HIS 167 Ca -0.05 -0.41 0.29 0.00 0.25 0.00 0.00 55.06 55.14 1i3r s HIS 167 Cb -0.15 -0.65 1.49 0.00 -1.18 0.00 0.00 32.58 32.09 1i3r s HIS 167 CO -0.03 0.03 1.90 -1.49 -0.65 0.00 0.00 174.74 174.50 1i3r h TRP 168 N 4.61 0.00 -0.09 3.88 4.06 -1.96 0.37 115.95 126.84 1i3r h TRP 168 Ca -0.39 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.56 1i3r h TRP 168 Cb 1.19 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.35 1i3r h TRP 168 CO 0.59 0.00 0.00 0.41 -3.56 0.00 0.00 178.44 175.88 1i3r n GLY 169 N -1.48 -0.20 3.73 1.49 0.00 -1.26 -4.80 105.19 102.66 1i3r n GLY 169 Ca 0.07 -0.32 -0.35 0.00 0.00 0.00 0.00 46.02 45.42 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 -1.67 3.95 0.07 0.99 1.43 0.13 -4.33 118.68 119.26 1i3r s LEU 170 Ca 0.33 0.23 -0.19 0.00 -1.03 0.00 0.00 54.13 53.47 1i3r s LEU 170 Cb 0.17 -1.96 -0.10 0.00 0.03 0.00 0.00 46.19 44.33 1i3r s LEU 170 CO 0.27 0.31 1.50 -0.08 0.23 0.00 0.00 176.35 178.58 1i3r h GLU 171 N 5.68 0.38 -4.72 1.70 4.81 -1.87 -3.45 114.58 117.10 1i3r h GLU 171 Ca -0.47 -0.12 -0.26 0.00 -0.13 0.00 0.00 59.36 58.37 1i3r h GLU 171 Cb 1.19 -0.03 -0.17 0.00 0.63 0.00 0.00 28.75 30.37 1i3r h GLU 171 CO 0.62 0.57 -0.72 -2.00 -0.73 0.00 0.00 179.01 176.76 1i3r s GLU 172 N -4.96 0.76 0.50 1.92 2.12 -1.26 -5.12 118.70 112.65 1i3r s GLU 172 Ca -0.14 -1.14 -0.21 0.00 0.36 0.00 0.00 54.97 53.84 1i3r s GLU 172 Cb 0.07 -0.32 -0.09 0.00 0.26 0.00 0.00 34.13 34.05 1i3r s GLU 172 CO 0.74 0.03 0.88 -2.30 -0.54 0.00 0.00 175.26 174.06 1i3r n PRO 173 N 0.50 1.03 -3.73 4.30 -0.02 -1.26 -4.93 135.00 130.89 1i3r n PRO 173 Ca -0.16 0.38 -0.36 0.00 -2.02 0.00 0.00 63.50 61.34 1i3r n PRO 173 Cb 0.58 -1.98 -0.09 0.00 -0.02 0.00 0.00 33.50 31.99 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 -0.57 4.12 -0.21 2.45 2.96 0.20 -4.92 118.68 122.71 1i3r s LEU 174 Ca 0.68 0.15 0.01 0.00 -0.22 0.00 0.00 54.13 54.75 1i3r s LEU 174 Cb -0.50 -2.08 0.05 0.00 0.50 0.00 0.00 46.19 44.15 1i3r s LEU 174 CO 0.54 0.12 -0.09 -0.60 -1.32 0.00 0.00 176.35 175.00 1i3r s ARG 175 N 0.70 1.90 -0.06 1.98 3.52 -1.26 0.16 118.95 125.88 1i3r s ARG 175 Ca 0.07 -0.88 -0.09 0.00 -0.13 0.00 0.00 55.73 54.70 1i3r s ARG 175 Cb -0.12 -2.45 -0.05 0.00 -1.56 0.00 0.00 34.95 30.77 1i3r s ARG 175 CO 0.01 -0.48 0.24 0.15 -0.81 0.00 0.00 175.30 174.41 1i3r s LYS 176 N 1.40 3.60 0.05 5.12 -0.14 -0.78 -4.91 119.74 124.07 1i3r s LYS 176 Ca -0.03 0.03 0.02 0.00 -1.36 0.00 0.00 55.97 54.63 1i3r s LYS 176 Cb -0.17 -3.18 -0.04 0.00 -1.68 0.00 0.00 37.83 32.76 1i3r s LYS 176 CO -0.07 0.73 0.10 -1.58 -0.76 0.00 0.00 175.35 173.77 1i3r s HIS 177 N -1.09 3.26 -0.15 3.18 5.65 -1.26 -0.65 115.29 124.23 1i3r s HIS 177 Ca 0.20 0.14 -0.09 0.00 0.25 0.00 0.00 55.06 55.56 1i3r s HIS 177 Cb -0.14 -1.67 0.05 0.00 -1.18 0.00 0.00 32.58 29.65 1i3r s HIS 177 CO 0.09 0.54 0.37 -0.46 -0.65 0.00 0.00 174.74 174.63 1i3r s TRP 178 N -1.35 -0.53 0.05 3.88 -0.00 0.23 -4.90 118.94 116.32 1i3r s TRP 178 Ca 0.28 1.15 -0.14 0.00 -0.00 0.00 0.00 56.10 57.39 1i3r s TRP 178 Cb -0.12 0.21 0.02 0.00 -0.00 0.00 0.00 33.47 33.58 1i3r s TRP 178 CO 0.21 -0.31 0.31 -1.83 -0.00 0.00 0.00 176.95 175.33 1i3r s GLU 179 N 1.27 0.83 0.74 5.86 -1.05 -1.26 0.14 118.70 125.23 1i3r s GLU 179 Ca -0.09 -0.51 -0.15 0.00 -0.15 0.00 0.00 54.97 54.07 1i3r s GLU 179 Cb -0.08 0.36 0.05 0.00 -0.44 0.00 0.00 34.13 34.01 1i3r s GLU 179 CO -0.11 -0.27 1.22 0.12 0.95 0.00 0.00 175.26 177.17 1i3r s PHE 180 N -2.62 1.98 -0.29 4.83 5.36 -1.26 -5.05 117.98 120.93 1i3r s PHE 180 Ca -0.04 1.60 -0.18 0.00 -0.96 0.00 0.00 56.93 57.35 1i3r s PHE 180 Cb -0.01 -3.51 0.16 0.00 -0.34 0.00 0.00 43.02 39.33 1i3r s PHE 180 CO -0.04 -2.73 1.08 -1.21 -1.46 0.00 0.00 175.22 170.86 1i3r s GLU 181 N -3.90 0.30 0.00 10.12 8.01 -1.26 -5.05 118.70 126.91 1i3r s GLU 181 Ca 0.75 0.48 0.00 0.00 0.01 0.00 0.00 54.97 56.21 1i3r s GLU 181 Cb -0.30 0.08 0.00 0.00 -4.31 0.00 0.00 34.13 29.60 1i3r s GLU 181 CO 0.46 -0.06 0.00 -1.91 0.01 0.00 0.00 175.26 173.76