#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i1j n PRO 2 N 0.00 -0.16 -1.94 1.61 -0.02 -1.26 -4.86 135.00 128.38 1i1j n PRO 2 Ca 0.00 0.02 -0.42 0.00 -2.02 0.00 0.00 63.50 61.08 1i1j n PRO 2 Cb 0.00 -2.26 -0.03 0.00 -0.02 0.00 0.00 33.50 31.20 1i1j n PRO 2 CO 0.00 0.00 0.00 1.41 1.98 0.00 0.00 175.50 178.89 1i1j s MET 3 N -4.13 4.01 0.47 -0.52 -2.45 -1.26 -4.95 119.30 110.48 1i1j s MET 3 Ca 0.67 2.14 -0.24 0.00 -1.25 0.00 0.00 55.69 57.02 1i1j s MET 3 Cb -0.26 -4.06 -0.07 0.00 1.25 0.00 0.00 34.83 31.70 1i1j s MET 3 CO 0.57 -1.05 1.30 -2.14 1.05 0.00 0.00 175.02 174.75 1i1j s PRO 4 N 4.42 3.60 0.59 4.11 0.02 -1.26 -4.95 135.00 141.53 1i1j s PRO 4 Ca 0.78 2.12 -0.19 0.00 0.02 0.00 0.00 61.00 63.73 1i1j s PRO 4 Cb -0.33 -2.49 -0.05 0.00 0.02 0.00 0.00 34.50 31.65 1i1j s PRO 4 CO 0.32 -0.78 1.04 1.63 -0.33 0.00 0.00 177.00 178.88 1i1j n LYS 5 N -0.45 1.04 0.19 5.54 5.02 -1.26 -4.89 118.16 123.35 1i1j n LYS 5 Ca 0.07 0.40 0.03 0.00 -2.02 0.00 0.00 58.31 56.79 1i1j n LYS 5 Cb 0.45 -2.24 0.37 0.00 -0.02 0.00 0.00 35.03 33.59 1i1j n LYS 5 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1i1j h LEU 6 N 0.68 0.00 -7.20 -0.35 3.38 -1.98 -3.45 115.31 106.39 1i1j h LEU 6 Ca -0.49 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.46 1i1j h LEU 6 Cb 1.35 0.00 -0.12 0.00 0.09 0.00 0.00 40.66 41.98 1i1j h LEU 6 CO 0.52 0.36 0.12 0.00 0.09 0.00 0.00 178.44 179.53 1i1j s ALA 7 N -4.13 -1.34 -0.09 1.53 0.00 -1.26 -2.73 121.76 113.74 1i1j s ALA 7 Ca -0.03 0.25 0.15 0.00 0.00 0.00 0.00 51.96 52.34 1i1j s ALA 7 Cb 0.14 0.83 -0.20 0.00 0.00 0.00 0.00 23.12 23.89 1i1j s ALA 7 CO 0.72 -0.75 0.64 -0.25 0.00 0.00 0.00 175.76 176.12 1i1j n ASP 8 N -0.34 0.73 -4.15 0.00 8.00 -1.26 -4.68 116.55 114.86 1i1j n ASP 8 Ca -0.16 0.34 -0.10 0.00 0.71 0.00 0.00 54.79 55.59 1i1j n ASP 8 Cb 0.64 0.21 -0.10 0.00 -0.02 0.00 0.00 41.12 41.85 1i1j n ASP 8 CO 0.00 0.00 0.00 -0.13 -0.39 0.00 0.00 177.20 176.68 1i1j s ARG 9 N -2.72 0.79 0.13 -1.24 0.52 -1.26 -1.13 118.95 114.04 1i1j s ARG 9 Ca -0.05 -1.33 -0.10 0.00 -0.52 0.00 0.00 55.73 53.74 1i1j s ARG 9 Cb 0.08 -0.03 -0.00 0.00 0.52 0.00 0.00 34.95 35.52 1i1j s ARG 9 CO 0.82 -0.08 0.26 -1.59 0.02 0.00 0.00 175.30 174.73 1i1j s LYS 10 N -3.89 1.03 -0.15 3.54 -2.85 0.23 -1.30 119.74 116.34 1i1j s LYS 10 Ca 0.13 -1.04 -0.05 0.00 -1.00 0.00 0.00 55.97 54.01 1i1j s LYS 10 Cb 0.07 0.37 -0.03 0.00 -2.06 0.00 0.00 37.83 36.18 1i1j s LYS 10 CO -0.05 -0.36 0.01 -0.51 0.10 0.00 0.00 175.35 174.54 1i1j s LEU 11 N -2.91 3.55 0.32 2.77 1.43 0.67 -1.41 118.68 123.10 1i1j s LEU 11 Ca 0.11 0.02 0.03 0.00 -1.03 0.00 0.00 54.13 53.26 1i1j s LEU 11 Cb 0.04 -1.86 -0.05 0.00 0.03 0.00 0.00 46.19 44.35 1i1j s LEU 11 CO -0.06 0.22 0.10 0.00 0.23 0.00 0.00 176.35 176.84 1i1j h ALA 13 N 2.14 0.96 -2.83 0.00 0.00 -1.76 -0.83 119.26 116.93 1i1j h ALA 13 Ca -0.38 0.00 0.04 0.00 0.00 0.00 0.00 54.91 54.57 1i1j h ALA 13 Cb 1.25 0.00 -0.10 0.00 0.00 0.00 0.00 17.79 18.94 1i1j h ALA 13 CO 0.62 0.00 0.29 0.16 0.00 0.00 0.00 179.25 180.31 1i1j s ASP 14 N -5.69 -0.41 0.42 0.00 -4.77 -1.26 -4.77 116.67 100.18 1i1j s ASP 14 Ca 0.07 -0.21 0.19 0.00 -3.30 0.00 0.00 52.55 49.31 1i1j s ASP 14 Cb 0.07 0.59 1.13 0.00 -1.09 0.00 0.00 42.92 43.62 1i1j s ASP 14 CO 0.66 -1.02 1.83 1.56 0.70 0.00 0.00 175.17 178.91 1i1j h GLN 15 N 2.00 0.35 -0.00 2.11 1.08 -1.92 0.86 115.11 119.59 1i1j h GLN 15 Ca -0.27 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 56.91 1i1j h GLN 15 Cb 1.28 -0.08 0.00 0.00 -0.05 0.00 0.00 27.48 28.63 1i1j h GLN 15 CO 0.32 0.23 -0.33 0.39 -0.95 0.00 0.00 178.83 178.49 1i1j n GLU 16 N -4.51 0.48 -3.78 1.46 -0.58 -1.26 -4.95 120.64 107.49 1i1j n GLU 16 Ca 0.21 -0.26 -0.28 0.00 -0.42 0.00 0.00 57.16 56.40 1i1j n GLU 16 Cb 0.78 -1.49 0.04 0.00 -0.57 0.00 0.00 31.44 30.19 1i1j n GLU 16 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1i1j n SER 18 N -2.85 0.33 -4.88 0.00 3.41 -1.26 -4.88 113.62 103.48 1i1j n SER 18 Ca 0.03 -0.23 -0.36 0.00 -0.26 0.00 0.00 58.87 58.05 1i1j n SER 18 Cb 0.54 1.57 -0.06 0.00 -0.26 0.00 0.00 64.21 66.00 1i1j n SER 18 CO 0.00 0.00 0.00 -1.00 -0.16 0.00 0.00 175.04 173.88 1i1j s HIS 19 N -3.36 3.57 0.41 7.33 3.76 -1.26 -5.08 115.29 120.65 1i1j s HIS 19 Ca -0.03 0.46 -0.25 0.00 -0.15 0.00 0.00 55.06 55.09 1i1j s HIS 19 Cb 0.14 -1.89 -0.08 0.00 1.11 0.00 0.00 32.58 31.85 1i1j s HIS 19 CO 0.88 0.70 1.13 -1.25 -0.85 0.00 0.00 174.74 175.35 1i1j s PRO 20 N -1.35 4.05 -0.07 8.40 0.04 -1.26 -4.36 135.00 140.46 1i1j s PRO 20 Ca 0.19 1.73 -0.25 0.00 0.04 0.00 0.00 61.00 62.71 1i1j s PRO 20 Cb -0.12 -2.61 -0.24 0.00 0.04 0.00 0.00 34.50 31.57 1i1j s PRO 20 CO 0.09 -0.29 1.00 0.82 0.04 0.00 0.00 177.00 178.66 1i1j h ILE 21 N 2.23 1.58 -3.37 0.56 2.04 -0.75 -3.34 117.51 116.47 1i1j h ILE 21 Ca -0.49 -1.96 -0.04 0.00 1.00 0.00 0.00 64.86 63.38 1i1j h ILE 21 Cb 1.23 2.84 -0.11 0.00 -0.74 0.00 0.00 36.82 40.04 1i1j h ILE 21 CO 0.62 0.53 -0.03 -0.94 0.00 0.00 0.00 178.15 178.33 1i1j s SER 22 N -6.25 -0.24 -0.16 1.72 1.04 -1.14 0.26 113.70 108.93 1i1j s SER 22 Ca -0.16 -0.42 -0.05 0.00 0.48 0.00 0.00 55.95 55.79 1i1j s SER 22 Cb 0.00 0.53 -0.04 0.00 0.10 0.00 0.00 66.02 66.62 1i1j s SER 22 CO 0.73 -0.96 0.02 -0.32 0.98 0.00 0.00 173.24 173.68 1i1j s MET 23 N -3.85 3.75 0.10 4.02 1.75 -0.58 -1.08 119.30 123.42 1i1j s MET 23 Ca 0.07 -0.41 0.02 0.00 -1.25 0.00 0.00 55.69 54.12 1i1j s MET 23 Cb 0.00 -3.06 -0.04 0.00 2.84 0.00 0.00 34.83 34.57 1i1j s MET 23 CO -0.07 0.32 -0.07 0.00 -0.65 0.00 0.00 175.02 174.55 1i1j s ALA 24 N 0.20 1.03 -0.09 4.11 0.00 0.15 -0.47 121.76 126.70 1i1j s ALA 24 Ca 0.02 -1.33 0.03 0.00 0.00 0.00 0.00 51.96 50.68 1i1j s ALA 24 Cb -0.13 0.13 -0.01 0.00 0.00 0.00 0.00 23.12 23.11 1i1j s ALA 24 CO 0.01 -0.19 -0.18 0.08 0.00 0.00 0.00 175.76 175.48 1i1j s VAL 25 N -3.40 2.62 0.19 0.00 1.01 -0.32 -0.98 120.40 119.52 1i1j s VAL 25 Ca 0.11 -0.85 -0.30 0.00 0.00 0.00 0.00 61.98 60.94 1i1j s VAL 25 Cb 0.04 -2.03 -0.08 0.00 0.00 0.00 0.00 36.38 34.30 1i1j s VAL 25 CO -0.04 0.56 1.25 0.00 0.00 0.00 0.00 175.10 176.87 1i1j s ALA 26 N -0.06 3.47 -0.34 5.51 0.00 0.53 -0.68 121.76 130.21 1i1j s ALA 26 Ca -0.05 1.02 0.19 0.00 0.00 0.00 0.00 51.96 53.13 1i1j s ALA 26 Cb -0.14 -3.45 -0.27 0.00 0.00 0.00 0.00 23.12 19.26 1i1j s ALA 26 CO 0.04 -0.45 0.57 1.28 0.00 0.00 0.00 175.76 177.20 1i1j n LEU 27 N 2.60 0.32 -4.08 0.00 4.77 0.10 -0.47 117.00 120.23 1i1j n LEU 27 Ca 0.05 -0.18 -0.09 0.00 -0.03 0.00 0.00 56.01 55.77 1i1j n LEU 27 Cb 0.44 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.43 1i1j n LEU 27 CO 0.57 0.08 -0.37 -1.10 -1.33 0.00 0.00 177.39 175.24 1i1j s GLN 28 N -3.17 0.59 0.43 3.23 -1.52 -1.15 -4.86 119.66 113.22 1i1j s GLN 28 Ca -0.02 -1.08 -0.15 0.00 -1.95 0.00 0.00 55.36 52.16 1i1j s GLN 28 Cb 0.13 0.06 -0.08 0.00 -0.22 0.00 0.00 33.01 32.90 1i1j s GLN 28 CO 0.81 -0.06 0.87 -0.51 -0.25 0.00 0.00 175.29 176.14 1i1j s ASP 29 N -2.53 6.67 -0.21 5.90 1.01 -1.26 -4.07 116.67 122.18 1i1j s ASP 29 Ca 0.02 1.41 -0.06 0.00 0.71 0.00 0.00 52.55 54.63 1i1j s ASP 29 Cb 0.02 -2.44 0.10 0.00 1.01 0.00 0.00 42.92 41.62 1i1j s ASP 29 CO -0.06 -0.43 0.40 -0.47 0.21 0.00 0.00 175.17 174.83 1i1j s TYR 30 N -2.36 -0.80 -0.20 4.23 5.04 0.23 -4.99 117.35 118.49 1i1j s TYR 30 Ca 0.56 1.32 -0.10 0.00 -2.44 0.00 0.00 57.07 56.41 1i1j s TYR 30 Cb -0.10 0.22 -0.05 0.00 0.35 0.00 0.00 41.96 42.38 1i1j s TYR 30 CO 0.26 -0.55 0.14 1.41 -1.34 0.00 0.00 175.55 175.47 1i1j s MET 31 N 2.59 4.19 0.19 4.97 -2.45 -1.26 -0.58 119.30 126.95 1i1j s MET 31 Ca 0.03 -0.20 -0.33 0.00 -1.25 0.00 0.00 55.69 53.94 1i1j s MET 31 Cb -0.13 -3.42 -0.13 0.00 1.25 0.00 0.00 34.83 32.40 1i1j s MET 31 CO -0.14 0.30 1.64 0.00 1.05 0.00 0.00 175.02 177.87 1i1j n ALA 32 N 3.52 2.10 0.17 4.11 0.00 -1.26 -4.88 120.51 124.27 1i1j n ALA 32 Ca -0.16 0.42 0.08 0.00 0.00 0.00 0.00 53.44 53.79 1i1j n ALA 32 Cb 0.52 -2.43 0.09 0.00 0.00 0.00 0.00 19.45 17.63 1i1j n ALA 32 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 1i1j h PRO 33 N 6.21 0.00 -3.71 0.00 0.11 -1.94 -3.47 132.00 129.21 1i1j h PRO 33 Ca -0.44 0.00 -0.18 0.00 0.11 0.00 0.00 66.00 65.49 1i1j h PRO 33 Cb 1.23 0.00 -0.05 0.00 0.11 0.00 0.00 31.00 32.29 1i1j h PRO 33 CO 0.91 0.16 -0.01 0.16 -0.21 0.00 0.00 178.00 179.01 1i1j s ASP 34 N -6.17 0.60 0.28 -2.05 1.47 -1.26 -5.04 116.67 104.50 1i1j s ASP 34 Ca 0.05 -1.37 0.21 0.00 1.18 0.00 0.00 52.55 52.62 1i1j s ASP 34 Cb 0.06 0.74 1.04 0.00 -0.34 0.00 0.00 42.92 44.42 1i1j s ASP 34 CO 0.71 -1.45 1.65 0.00 0.68 0.00 0.00 175.17 176.76 1i1j h ARG 36 N 0.00 0.00 -6.17 0.00 3.08 -1.96 -3.46 114.38 105.87 1i1j h ARG 36 Ca 0.00 0.00 -0.52 0.00 0.07 0.00 0.00 59.98 59.53 1i1j h ARG 36 Cb 0.15 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.16 1i1j h ARG 36 CO 0.00 0.04 -0.51 -0.06 -1.07 0.00 0.00 179.97 178.37 1i1j s PHE 37 N -3.52 3.24 -0.08 3.04 0.08 -0.72 -1.48 117.98 118.54 1i1j s PHE 37 Ca 0.03 -0.03 -0.12 0.00 0.12 0.00 0.00 56.93 56.93 1i1j s PHE 37 Cb 0.08 -1.51 -0.05 0.00 -0.57 0.00 0.00 43.02 40.97 1i1j s PHE 37 CO 0.60 0.51 0.30 -0.51 -0.10 0.00 0.00 175.22 176.01 1i1j s LEU 38 N -3.53 4.38 -0.16 -0.37 1.43 0.12 -4.65 118.68 115.89 1i1j s LEU 38 Ca 0.33 0.69 -0.19 0.00 -1.03 0.00 0.00 54.13 53.92 1i1j s LEU 38 Cb -0.09 -2.38 -0.03 0.00 0.03 0.00 0.00 46.19 43.71 1i1j s LEU 38 CO 0.26 0.28 0.55 -0.89 0.23 0.00 0.00 176.35 176.78 1i1j s THR 39 N -0.59 5.10 0.06 5.49 2.01 -1.26 -4.25 115.64 122.20 1i1j s THR 39 Ca 0.19 1.07 0.04 0.00 0.31 0.00 0.00 61.69 63.30 1i1j s THR 39 Cb -0.14 -3.88 -0.03 0.00 0.01 0.00 0.00 72.50 68.46 1i1j s THR 39 CO 0.08 0.22 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.48 1i1j s ILE 40 N 1.29 0.85 0.11 1.82 1.01 0.25 -4.97 121.20 121.57 1i1j s ILE 40 Ca 0.27 -1.20 0.07 0.00 0.00 0.00 0.00 60.65 59.80 1i1j s ILE 40 Cb -0.16 -0.86 -0.04 0.00 0.01 0.00 0.00 42.46 41.42 1i1j s ILE 40 CO 0.11 -0.29 -0.17 -1.00 0.00 0.00 0.00 174.94 173.58 1i1j s HIS 41 N -1.32 1.59 0.10 3.97 3.76 -1.26 -0.60 115.29 121.53 1i1j s HIS 41 Ca -0.06 -0.47 -0.36 0.00 -0.15 0.00 0.00 55.06 54.03 1i1j s HIS 41 Cb -0.10 -0.85 -0.17 0.00 1.11 0.00 0.00 32.58 32.57 1i1j s HIS 41 CO 0.01 0.19 1.20 0.54 -0.85 0.00 0.00 174.74 175.83 1i1j n ARG 42 N 0.83 0.88 0.00 1.40 1.74 -1.26 -1.91 116.66 118.34 1i1j n ARG 42 Ca -0.18 0.32 0.00 0.00 -0.77 0.00 0.00 57.85 57.22 1i1j n ARG 42 Cb 0.55 -1.86 0.00 0.00 -1.02 0.00 0.00 32.46 30.13 1i1j n ARG 42 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1i1j n GLY 43 N 2.15 3.13 3.74 -0.13 0.00 0.38 -4.97 105.19 109.48 1i1j n GLY 43 Ca 0.18 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.83 1i1j n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1i1j s GLN 44 N -0.37 2.74 -0.11 1.61 -0.21 -0.81 -4.61 119.66 117.90 1i1j s GLN 44 Ca 0.00 1.98 -0.14 0.00 0.02 0.00 0.00 55.36 57.22 1i1j s GLN 44 Cb 0.00 -1.89 -0.05 0.00 1.00 0.00 0.00 33.01 32.07 1i1j s GLN 44 CO 0.00 -1.43 0.32 0.08 -2.12 0.00 0.00 175.29 172.14 1i1j s VAL 45 N -1.47 5.25 -0.09 1.09 1.01 -1.26 -0.34 120.40 124.59 1i1j s VAL 45 Ca 0.80 0.62 0.03 0.00 0.00 0.00 0.00 61.98 63.44 1i1j s VAL 45 Cb -0.35 -3.64 0.01 0.00 0.00 0.00 0.00 36.38 32.40 1i1j s VAL 45 CO 0.37 0.46 -0.19 -0.69 0.00 0.00 0.00 175.10 175.05 1i1j s VAL 46 N -0.11 1.69 -0.33 2.92 1.01 -0.15 -0.56 120.40 124.86 1i1j s VAL 46 Ca 0.19 -0.80 -0.16 0.00 0.00 0.00 0.00 61.98 61.21 1i1j s VAL 46 Cb -0.14 -1.48 -0.01 0.00 0.00 0.00 0.00 36.38 34.75 1i1j s VAL 46 CO 0.07 0.48 0.41 -0.31 0.00 0.00 0.00 175.10 175.74 1i1j s TYR 47 N 0.48 3.21 -0.21 5.22 1.51 -0.32 -0.68 117.35 126.56 1i1j s TYR 47 Ca -0.17 0.10 -0.24 0.00 -1.01 0.00 0.00 57.07 55.75 1i1j s TYR 47 Cb -0.17 -2.73 -0.01 0.00 -0.11 0.00 0.00 41.96 38.94 1i1j s TYR 47 CO 0.07 -0.43 0.78 0.08 -1.11 0.00 0.00 175.55 174.93 1i1j s VAL 48 N 2.13 4.90 -0.04 0.71 1.01 -0.24 -1.53 120.40 127.35 1i1j s VAL 48 Ca 0.14 1.48 0.11 0.00 0.00 0.00 0.00 61.98 63.72 1i1j s VAL 48 Cb -0.16 -4.08 -0.17 0.00 0.00 0.00 0.00 36.38 31.97 1i1j s VAL 48 CO 0.12 0.00 0.26 0.49 0.00 0.00 0.00 175.10 175.97 1i1j n PHE 49 N 5.54 0.00 -3.73 5.22 3.01 0.62 -0.10 117.46 128.01 1i1j n PHE 49 Ca 0.03 0.00 -0.13 0.00 1.01 0.00 0.00 57.45 58.36 1i1j n PHE 49 Cb 0.48 -0.25 -0.08 0.00 -0.01 0.00 0.00 39.48 39.62 1i1j n PHE 49 CO 0.00 0.00 0.00 -1.54 1.01 0.00 0.00 176.76 176.23 1i1j s SER 50 N -3.26 -0.23 -0.20 4.37 1.04 -0.84 -4.38 113.70 110.20 1i1j s SER 50 Ca -0.04 0.09 0.01 0.00 0.48 0.00 0.00 55.95 56.49 1i1j s SER 50 Cb 0.07 0.35 0.05 0.00 0.10 0.00 0.00 66.02 66.59 1i1j s SER 50 CO 0.47 -0.50 -0.08 -0.54 0.98 0.00 0.00 173.24 173.57 1i1j s LYS 51 N -1.60 1.82 0.61 4.02 1.02 -0.35 -0.66 119.74 124.60 1i1j s LYS 51 Ca -0.11 -0.82 -0.17 0.00 0.02 0.00 0.00 55.97 54.88 1i1j s LYS 51 Cb -0.04 -2.39 -0.03 0.00 -0.52 0.00 0.00 37.83 34.86 1i1j s LYS 51 CO 0.03 -0.47 1.13 -0.51 -0.92 0.00 0.00 175.35 174.60 1i1j s LEU 52 N 1.44 3.55 0.46 3.17 1.43 -0.72 -0.24 118.68 127.77 1i1j s LEU 52 Ca -0.02 2.11 0.07 0.00 -1.03 0.00 0.00 54.13 55.26 1i1j s LEU 52 Cb -0.17 -4.57 0.00 0.00 0.03 0.00 0.00 46.19 41.49 1i1j s LEU 52 CO -0.08 -1.47 0.43 -0.54 0.23 0.00 0.00 176.35 174.92 1i1j s LYS 53 N -3.70 2.46 4.98 1.70 1.02 -0.42 -3.91 119.74 121.87 1i1j s LYS 53 Ca 0.70 -1.63 0.00 0.00 0.02 0.00 0.00 55.97 55.06 1i1j s LYS 53 Cb -0.23 -2.36 0.00 0.00 -0.52 0.00 0.00 37.83 34.72 1i1j s LYS 53 CO 0.35 -0.34 0.00 0.41 -0.92 0.00 0.00 175.35 174.85 1i1j n GLY 54 N -1.67 3.51 0.30 -3.33 0.00 -1.26 -1.97 105.19 100.78 1i1j n GLY 54 Ca 0.04 0.20 0.19 0.00 0.00 0.00 0.00 46.02 46.45 1i1j n GLY 54 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1i1j h ARG 55 N 0.00 0.00 -0.44 1.61 3.08 -1.95 -2.12 114.38 114.56 1i1j h ARG 55 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1i1j h ARG 55 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.05 1i1j h ARG 55 CO 0.00 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.31 1i1j n GLY 56 N -0.48 3.32 0.04 0.04 0.00 -0.83 -4.74 105.19 102.55 1i1j n GLY 56 Ca -0.01 -0.88 0.06 0.00 0.00 0.00 0.00 46.02 45.19 1i1j n GLY 56 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1i1j n ARG 57 N 0.28 0.05 0.20 1.61 1.85 -0.80 -1.07 116.66 118.78 1i1j n ARG 57 Ca 0.22 0.41 0.14 0.00 -1.00 0.00 0.00 57.85 57.63 1i1j n ARG 57 Cb 0.89 -1.62 0.58 0.00 -1.05 0.00 0.00 32.46 31.26 1i1j n ARG 57 CO 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 177.63 177.55 1i1j h LEU 58 N 0.00 0.00 -9.09 2.89 3.38 -1.85 -3.45 115.31 107.20 1i1j h LEU 58 Ca 0.00 0.00 -0.68 0.00 0.09 0.00 0.00 57.88 57.29 1i1j h LEU 58 Cb 0.15 0.00 -0.19 0.00 0.09 0.00 0.00 40.66 40.71 1i1j h LEU 58 CO 0.00 0.00 -0.76 -0.36 0.09 0.00 0.00 178.44 177.41 1i1j s PHE 59 N -3.47 2.71 0.24 1.13 0.40 -0.23 -0.66 117.98 118.10 1i1j s PHE 59 Ca 0.03 -0.16 0.11 0.00 -0.60 0.00 0.00 56.93 56.31 1i1j s PHE 59 Cb 0.09 -1.52 -0.05 0.00 0.51 0.00 0.00 43.02 42.06 1i1j s PHE 59 CO 0.47 0.32 -0.15 -1.58 0.70 0.00 0.00 175.22 174.97 1i1j s TRP 60 N -0.99 2.43 -0.00 0.36 0.51 0.14 -1.76 118.94 119.62 1i1j s TRP 60 Ca 0.16 -0.30 0.06 0.00 -2.12 0.00 0.00 56.10 53.91 1i1j s TRP 60 Cb -0.11 -1.11 -0.03 0.00 -0.81 0.00 0.00 33.47 31.41 1i1j s TRP 60 CO 0.07 0.62 -0.19 0.20 -0.51 0.00 0.00 176.95 177.13 1i1j s GLY 61 N -3.23 1.48 0.00 0.98 0.00 0.17 -1.04 107.32 105.67 1i1j s GLY 61 Ca 0.27 -1.12 0.00 0.00 0.00 0.00 0.00 44.72 43.88 1i1j s GLY 61 CO 0.15 -0.96 0.00 0.61 0.00 0.00 0.00 173.10 172.90 1i1j n GLY 62 N 2.01 0.86 3.08 0.20 0.00 -0.49 -0.27 105.19 110.58 1i1j n GLY 62 Ca -0.16 -0.64 -0.10 0.00 0.00 0.00 0.00 46.02 45.11 1i1j n GLY 62 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1i1j s SER 63 N 1.49 0.73 -0.10 1.61 0.01 -0.58 -1.52 113.70 115.34 1i1j s SER 63 Ca 0.00 -0.78 -0.12 0.00 1.31 0.00 0.00 55.95 56.36 1i1j s SER 63 Cb 0.00 0.11 -0.05 0.00 0.21 0.00 0.00 66.02 66.29 1i1j s SER 63 CO 0.00 -0.40 0.28 -0.69 0.41 0.00 0.00 173.24 172.85 1i1j s VAL 64 N -2.67 5.28 0.41 3.43 1.01 -1.26 -1.17 120.40 125.43 1i1j s VAL 64 Ca -0.01 0.54 -0.24 0.00 0.00 0.00 0.00 61.98 62.27 1i1j s VAL 64 Cb -0.01 -3.59 -0.08 0.00 0.00 0.00 0.00 36.38 32.70 1i1j s VAL 64 CO -0.04 0.51 1.13 -1.58 0.00 0.00 0.00 175.10 175.13 1i1j s GLN 65 N -0.44 4.02 0.00 2.72 0.74 0.28 -1.54 119.66 125.43 1i1j s GLN 65 Ca 0.18 1.72 0.00 0.00 0.05 0.00 0.00 55.36 57.31 1i1j s GLN 65 Cb -0.14 -2.57 0.00 0.00 1.10 0.00 0.00 33.01 31.40 1i1j s GLN 65 CO 0.07 -0.32 0.00 0.41 -0.55 0.00 0.00 175.29 174.90 1i1j n GLY 66 N 0.50 0.29 0.08 2.59 0.00 -0.71 -4.70 105.19 103.24 1i1j n GLY 66 Ca 0.05 -1.76 -0.07 0.00 0.00 0.00 0.00 46.02 44.24 1i1j n GLY 66 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1i1j h ASP 67 N 0.00 0.00 -3.46 1.61 3.32 -1.97 -3.47 116.42 112.45 1i1j h ASP 67 Ca 0.00 0.00 -0.50 0.00 0.02 0.00 0.00 57.03 56.55 1i1j h ASP 67 Cb 0.00 0.00 0.01 0.00 0.22 0.00 0.00 39.33 39.56 1i1j h ASP 67 CO 0.00 0.94 0.02 -0.31 -1.72 0.00 0.00 179.24 178.16 1i1j s TYR 68 N -2.66 3.49 0.12 4.55 2.02 -1.26 -5.02 117.35 118.59 1i1j s TYR 68 Ca -0.03 0.83 -0.32 0.00 -0.37 0.00 0.00 57.07 57.17 1i1j s TYR 68 Cb 0.08 -2.27 -0.12 0.00 -0.40 0.00 0.00 41.96 39.25 1i1j s TYR 68 CO 0.82 -0.04 1.78 0.98 -1.57 0.00 0.00 175.55 177.52 1i1j n TYR 69 N -1.41 2.55 -0.12 2.71 9.36 -1.26 -3.67 117.16 125.32 1i1j n TYR 69 Ca 0.00 -0.04 0.00 0.00 3.32 0.00 0.00 57.90 61.18 1i1j n TYR 69 Cb 0.54 -2.68 0.00 0.00 -0.63 0.00 0.00 39.34 36.57 1i1j n TYR 69 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1i1j n GLY 70 N 4.08 1.20 3.69 2.98 0.00 -1.26 -5.04 105.19 110.83 1i1j n GLY 70 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.79 1i1j n GLY 70 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1i1j s ASP 71 N -2.93 7.15 -0.09 1.61 2.15 -1.24 -5.04 116.67 118.27 1i1j s ASP 71 Ca 0.00 1.40 0.01 0.00 0.43 0.00 0.00 52.55 54.39 1i1j s ASP 71 Cb 0.00 -2.51 0.02 0.00 -0.30 0.00 0.00 42.92 40.13 1i1j s ASP 71 CO 0.00 -0.33 -0.10 -0.22 -0.17 0.00 0.00 175.17 174.35 1i1j s LEU 72 N 1.61 1.39 0.49 -1.34 2.96 -1.26 -1.73 118.68 120.80 1i1j s LEU 72 Ca 0.44 -0.30 -0.23 0.00 -0.22 0.00 0.00 54.13 53.82 1i1j s LEU 72 Cb -0.18 -0.83 -0.07 0.00 0.50 0.00 0.00 46.19 45.60 1i1j s LEU 72 CO 0.19 -0.05 1.24 0.00 -1.32 0.00 0.00 176.35 176.41 1i1j n ALA 73 N 4.45 1.18 0.01 5.97 0.00 -0.59 -4.88 120.51 126.65 1i1j n ALA 73 Ca -0.17 0.18 -0.04 0.00 0.00 0.00 0.00 53.44 53.40 1i1j n ALA 73 Cb 0.51 -2.27 0.18 0.00 0.00 0.00 0.00 19.45 17.87 1i1j n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1i1j h ALA 74 N 1.60 1.05 -2.73 0.00 0.00 -2.00 -3.43 119.26 113.74 1i1j h ALA 74 Ca -0.49 -0.36 -0.52 0.00 0.00 0.00 0.00 54.91 53.54 1i1j h ALA 74 Cb 1.31 -0.12 0.05 0.00 0.00 0.00 0.00 17.79 19.03 1i1j h ALA 74 CO 0.57 0.58 0.72 0.50 0.00 0.00 0.00 179.25 181.62 1i1j s ARG 75 N -4.46 4.31 -0.13 0.00 3.52 -1.26 -5.03 118.95 115.90 1i1j s ARG 75 Ca -0.07 2.21 -0.08 0.00 -0.13 0.00 0.00 55.73 57.66 1i1j s ARG 75 Cb 0.13 -3.14 -0.04 0.00 -1.56 0.00 0.00 34.95 30.35 1i1j s ARG 75 CO 0.80 -0.35 0.15 -0.51 -0.81 0.00 0.00 175.30 174.58 1i1j s LEU 76 N -0.37 4.35 0.26 -0.88 1.43 -1.26 -4.47 118.68 117.75 1i1j s LEU 76 Ca 0.58 0.44 -0.16 0.00 -1.03 0.00 0.00 54.13 53.96 1i1j s LEU 76 Cb -0.40 -2.10 0.01 0.00 0.03 0.00 0.00 46.19 43.73 1i1j s LEU 76 CO 0.42 0.35 0.57 -0.83 0.23 0.00 0.00 176.35 177.10 1i1j s GLY 77 N -0.72 0.26 0.11 -3.19 0.00 -0.58 -4.95 107.32 98.26 1i1j s GLY 77 Ca 0.14 -0.62 0.02 0.00 0.00 0.00 0.00 44.72 44.25 1i1j s GLY 77 CO 0.03 -0.40 0.25 -0.19 0.00 0.00 0.00 173.10 172.79 1i1j s TYR 78 N -3.97 3.49 0.11 1.90 2.02 -0.55 -1.39 117.35 118.95 1i1j s TYR 78 Ca 0.17 0.17 -0.20 0.00 -0.37 0.00 0.00 57.07 56.84 1i1j s TYR 78 Cb -0.03 -1.70 0.05 0.00 -0.40 0.00 0.00 41.96 39.88 1i1j s TYR 78 CO 0.07 0.55 0.48 -0.59 -1.57 0.00 0.00 175.55 174.49 1i1j s PHE 79 N -1.64 -0.35 0.18 2.71 -0.71 -0.21 -0.71 117.98 117.26 1i1j s PHE 79 Ca 0.35 0.17 -0.31 0.00 -1.04 0.00 0.00 56.93 56.10 1i1j s PHE 79 Cb -0.12 0.35 -0.09 0.00 -1.21 0.00 0.00 43.02 41.95 1i1j s PHE 79 CO 0.28 -0.71 1.39 -2.14 -1.34 0.00 0.00 175.22 172.70 1i1j s PRO 80 N -3.32 4.32 0.53 1.99 0.02 -1.26 -0.69 135.00 136.58 1i1j s PRO 80 Ca -0.00 2.16 0.20 0.00 0.02 0.00 0.00 61.00 63.37 1i1j s PRO 80 Cb 0.00 -3.18 1.38 0.00 0.02 0.00 0.00 34.50 32.72 1i1j s PRO 80 CO -0.09 -0.39 2.14 0.66 -0.33 0.00 0.00 177.00 179.00 1i1j h SER 81 N 5.85 0.00 0.52 2.53 4.64 -1.22 -2.13 113.55 123.75 1i1j h SER 81 Ca -0.44 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.88 1i1j h SER 81 Cb 1.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.30 1i1j h SER 81 CO 0.82 0.04 0.00 -1.20 -0.87 0.00 0.00 176.83 175.62 1i1j n SER 82 N -4.25 0.42 -0.07 4.97 7.64 -1.26 -1.92 113.62 119.15 1i1j n SER 82 Ca -0.03 0.62 0.14 0.00 1.01 0.00 0.00 58.87 60.61 1i1j n SER 82 Cb 0.13 -0.70 0.58 0.00 -1.01 0.00 0.00 64.21 63.20 1i1j n SER 82 CO 0.00 0.00 0.00 2.30 -3.01 0.00 0.00 175.04 174.33 1i1j n ILE 83 N -1.98 0.00 -4.45 0.44 -5.35 -0.80 -4.86 119.36 102.35 1i1j n ILE 83 Ca 0.02 -0.04 -0.23 0.00 -0.27 0.00 0.00 62.75 62.23 1i1j n ILE 83 Cb 0.17 -0.15 -0.10 0.00 -1.74 0.00 0.00 39.64 37.82 1i1j n ILE 83 CO 0.00 0.00 0.00 0.68 -1.76 0.00 0.00 176.55 175.47 1i1j s VAL 84 N -2.64 2.39 -0.37 7.28 -7.23 -0.81 0.02 120.40 119.04 1i1j s VAL 84 Ca 0.24 -2.37 -0.08 0.00 -1.81 0.00 0.00 61.98 57.96 1i1j s VAL 84 Cb 0.20 -2.26 0.05 0.00 0.56 0.00 0.00 36.38 34.93 1i1j s VAL 84 CO 0.51 -0.41 0.17 -0.60 -0.31 0.00 0.00 175.10 174.47 1i1j s ARG 85 N -3.48 2.61 0.03 4.82 3.52 0.15 -4.86 118.95 121.73 1i1j s ARG 85 Ca 0.29 -1.28 -0.30 0.00 -0.13 0.00 0.00 55.73 54.30 1i1j s ARG 85 Cb -0.05 -3.61 -0.08 0.00 -1.56 0.00 0.00 34.95 29.66 1i1j s ARG 85 CO 0.14 -0.78 1.81 -1.21 -0.81 0.00 0.00 175.30 174.44 1i1j s GLU 86 N 1.42 4.16 -0.08 5.12 2.02 -1.26 -1.17 118.70 128.91 1i1j s GLU 86 Ca 0.01 2.44 0.16 0.00 0.02 0.00 0.00 54.97 57.60 1i1j s GLU 86 Cb -0.21 -3.95 -0.24 0.00 0.10 0.00 0.00 34.13 29.84 1i1j s GLU 86 CO 0.03 -0.87 0.24 -0.25 0.02 0.00 0.00 175.26 174.43 1i1j n ASP 87 N 6.86 1.11 -3.68 -0.19 8.00 0.38 -4.95 116.55 124.07 1i1j n ASP 87 Ca 0.18 0.00 -0.10 0.00 0.71 0.00 0.00 54.79 55.58 1i1j n ASP 87 Cb 0.41 1.41 -0.11 0.00 -0.02 0.00 0.00 41.12 42.81 1i1j n ASP 87 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 1i1j s GLN 88 N -2.85 0.32 -0.13 -1.24 0.74 -1.02 -5.01 119.66 110.47 1i1j s GLN 88 Ca -0.07 0.82 -0.29 0.00 0.05 0.00 0.00 55.36 55.87 1i1j s GLN 88 Cb 0.08 0.06 -0.01 0.00 1.10 0.00 0.00 33.01 34.24 1i1j s GLN 88 CO 0.68 -0.20 1.16 0.99 -0.55 0.00 0.00 175.29 177.37 1i1j s THR 89 N 1.84 4.43 -0.18 -0.34 2.01 -1.26 -1.53 115.64 120.61 1i1j s THR 89 Ca -0.06 1.73 -0.03 0.00 0.31 0.00 0.00 61.69 63.64 1i1j s THR 89 Cb -0.10 -4.12 -0.22 0.00 0.01 0.00 0.00 72.50 68.07 1i1j s THR 89 CO -0.12 -0.08 0.12 0.18 -0.69 0.00 0.00 174.62 174.03 1i1j n LEU 90 N 5.86 2.78 -3.70 4.42 4.77 0.14 -4.96 117.00 126.30 1i1j n LEU 90 Ca 0.12 0.06 -0.14 0.00 -0.03 0.00 0.00 56.01 56.02 1i1j n LEU 90 Cb 0.46 -1.03 -0.09 0.00 -2.33 0.00 0.00 43.42 40.43 1i1j n LEU 90 CO 0.54 0.89 0.17 -0.54 -1.33 0.00 0.00 177.39 177.12 1i1j s LYS 91 N -2.54 0.63 0.29 3.23 1.02 -0.88 -5.02 119.74 116.47 1i1j s LYS 91 Ca -0.28 0.50 -0.30 0.00 0.02 0.00 0.00 55.97 55.92 1i1j s LYS 91 Cb 0.08 0.30 -0.12 0.00 -0.52 0.00 0.00 37.83 37.56 1i1j s LYS 91 CO 0.70 -0.11 1.46 -0.35 -0.92 0.00 0.00 175.35 176.13 1i1j n PRO 92 N 2.41 2.35 -2.90 -1.68 -0.04 -1.26 -4.53 135.00 129.34 1i1j n PRO 92 Ca -0.15 0.83 -0.43 0.00 -0.04 0.00 0.00 63.50 63.71 1i1j n PRO 92 Cb 0.57 -2.53 0.00 0.00 -0.04 0.00 0.00 33.50 31.50 1i1j n PRO 92 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1i1j n GLY 93 N 1.79 4.57 0.00 0.55 0.00 -1.26 -4.30 105.19 106.54 1i1j n GLY 93 Ca 0.08 -2.40 0.06 0.00 0.00 0.00 0.00 46.02 43.76 1i1j n GLY 93 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1i1j n LYS 94 N 2.96 1.59 -2.48 1.61 0.00 -0.99 -4.55 118.16 116.31 1i1j n LYS 94 Ca 0.31 -0.06 -0.42 0.00 -0.00 0.00 0.00 58.31 58.13 1i1j n LYS 94 Cb 0.37 -1.18 -0.02 0.00 -0.00 0.00 0.00 35.03 34.19 1i1j n LYS 94 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1i1j s VAL 95 N -2.51 3.96 -0.57 0.58 1.01 -0.35 -4.87 120.40 117.65 1i1j s VAL 95 Ca -0.01 0.90 -0.23 0.00 0.00 0.00 0.00 61.98 62.64 1i1j s VAL 95 Cb 0.08 -4.50 0.05 0.00 0.00 0.00 0.00 36.38 32.01 1i1j s VAL 95 CO 0.49 -1.09 0.92 -0.62 0.00 0.00 0.00 175.10 174.79 1i1j s ASP 96 N 3.52 6.30 0.25 3.32 -1.08 -1.26 -0.87 116.67 126.85 1i1j s ASP 96 Ca 0.51 -0.52 0.09 0.00 -0.52 0.00 0.00 52.55 52.11 1i1j s ASP 96 Cb -0.10 -2.42 -0.05 0.00 -1.46 0.00 0.00 42.92 38.89 1i1j s ASP 96 CO 0.28 -1.24 -0.16 0.68 0.52 0.00 0.00 175.17 175.26 1i1j s VAL 97 N 3.86 2.04 0.44 1.11 -7.23 -0.50 -4.98 120.40 115.14 1i1j s VAL 97 Ca 0.27 -2.28 -0.22 0.00 -1.81 0.00 0.00 61.98 57.95 1i1j s VAL 97 Cb -0.14 -2.21 -0.10 0.00 0.56 0.00 0.00 36.38 34.49 1i1j s VAL 97 CO 0.17 -0.47 1.00 -1.59 -0.31 0.00 0.00 175.10 173.90 1i1j s LYS 98 N -3.60 4.08 0.28 4.82 -2.85 -1.26 -0.61 119.74 120.60 1i1j s LYS 98 Ca 0.27 1.31 -0.23 0.00 -1.00 0.00 0.00 55.97 56.32 1i1j s LYS 98 Cb -0.02 -2.27 -0.09 0.00 -2.06 0.00 0.00 37.83 33.39 1i1j s LYS 98 CO 0.11 -0.18 0.84 0.95 0.10 0.00 0.00 175.35 177.17 1i1j s THR 99 N -1.95 4.38 0.08 3.79 -4.23 -0.28 -4.78 115.64 112.65 1i1j s THR 99 Ca 0.62 1.56 0.01 0.00 -1.18 0.00 0.00 61.69 62.70 1i1j s THR 99 Cb -0.15 -3.92 0.01 0.00 1.34 0.00 0.00 72.50 69.78 1i1j s THR 99 CO 0.19 0.15 0.11 0.47 -0.54 0.00 0.00 174.62 175.00 1i1j n ASP 100 N 0.58 0.21 0.17 3.99 8.00 -1.26 -4.92 116.55 123.32 1i1j n ASP 100 Ca 0.00 -1.16 0.06 0.00 0.71 0.00 0.00 54.79 54.40 1i1j n ASP 100 Cb 0.51 -0.06 0.14 0.00 -0.02 0.00 0.00 41.12 41.69 1i1j n ASP 100 CO 0.00 0.00 0.00 0.11 -0.39 0.00 0.00 177.20 176.92 1i1j h LYS 101 N 0.00 0.00 0.00 -1.24 6.56 -2.02 -3.21 116.57 116.66 1i1j h LYS 101 Ca -0.04 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.55 1i1j h LYS 101 Cb 0.15 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.81 1i1j h LYS 101 CO 0.04 0.36 -0.12 1.87 -2.06 0.00 0.00 179.45 179.54 1i1j n TRP 102 N -3.24 0.84 -0.23 -1.35 -0.00 -1.26 -4.15 117.44 108.06 1i1j n TRP 102 Ca 0.02 0.25 -0.08 0.00 -0.00 0.00 0.00 57.50 57.69 1i1j n TRP 102 Cb 0.64 -0.88 0.03 0.00 -0.00 0.00 0.00 31.31 31.10 1i1j n TRP 102 CO 0.00 0.00 0.00 -0.44 -0.00 0.00 0.00 177.69 177.25 1i1j h ASP 103 N 0.00 0.92 -0.32 5.87 3.32 -1.95 -3.19 116.42 121.08 1i1j h ASP 103 Ca 0.00 -0.21 -0.04 0.00 0.02 0.00 0.00 57.03 56.81 1i1j h ASP 103 Cb 0.73 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 40.02 1i1j h ASP 103 CO 0.00 0.88 0.01 0.49 -1.72 0.00 0.00 179.24 178.90 1i1j n PHE 104 N -4.37 1.11 0.13 4.55 3.72 -1.26 -4.77 117.46 116.57 1i1j n PHE 104 Ca 0.04 -0.98 -0.01 0.00 -0.05 0.00 0.00 57.45 56.46 1i1j n PHE 104 Cb 0.21 -0.37 0.12 0.00 -0.94 0.00 0.00 39.48 38.50 1i1j n PHE 104 CO 0.00 0.00 0.00 0.10 -0.05 0.00 0.00 176.76 176.81 1i1j h TYR 105 N 1.86 0.00 0.00 1.38 -0.00 -1.71 -3.47 116.97 115.02 1i1j h TYR 105 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 58.73 58.77 1i1j h TYR 105 Cb 1.55 0.00 0.00 0.00 -0.00 0.00 0.00 36.73 38.28 1i1j h TYR 105 CO 0.63 0.64 0.00 0.00 -0.00 0.00 0.00 178.16 179.43