#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2shk n THR 2 N 0.00 2.41 -1.75 2.03 -2.24 -1.26 -4.99 114.28 108.48 2shk n THR 2 Ca 0.00 -2.13 -0.36 0.00 -2.27 0.00 0.00 64.05 59.29 2shk n THR 2 Cb 0.00 -0.28 0.07 0.00 -2.10 0.00 0.00 70.33 68.01 2shk n THR 2 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 2shk s GLU 3 N -2.97 2.56 0.39 -0.78 1.03 -1.26 -0.85 118.70 116.82 2shk s GLU 3 Ca 0.44 1.96 -0.27 0.00 0.03 0.00 0.00 54.97 57.13 2shk s GLU 3 Cb 0.37 -1.86 -0.11 0.00 -0.80 0.00 0.00 34.13 31.73 2shk s GLU 3 CO 0.06 -1.56 1.32 -0.35 -1.33 0.00 0.00 175.26 173.40 2shk n PRO 4 N -1.98 2.12 -3.87 -4.83 -0.04 -1.26 -4.51 135.00 120.62 2shk n PRO 4 Ca 0.15 0.75 -0.36 0.00 -0.04 0.00 0.00 63.50 64.00 2shk n PRO 4 Cb 0.49 -2.42 -0.13 0.00 -0.04 0.00 0.00 33.50 31.39 2shk n PRO 4 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 2shk s ILE 5 N -1.16 3.33 -0.27 0.52 1.01 -0.55 -1.95 121.20 122.14 2shk s ILE 5 Ca 0.58 -1.00 -0.15 0.00 0.00 0.00 0.00 60.65 60.08 2shk s ILE 5 Cb -0.52 -2.76 -0.04 0.00 0.01 0.00 0.00 42.46 39.15 2shk s ILE 5 CO 0.60 0.06 0.36 -0.36 0.00 0.00 0.00 174.94 175.60 2shk s PHE 6 N 1.37 3.25 -0.31 3.97 0.08 -0.41 -0.68 117.98 125.26 2shk s PHE 6 Ca -0.00 0.40 -0.18 0.00 0.12 0.00 0.00 56.93 57.27 2shk s PHE 6 Cb -0.18 -2.55 -0.02 0.00 -0.57 0.00 0.00 43.02 39.70 2shk s PHE 6 CO -0.01 -0.21 0.53 -1.64 -0.10 0.00 0.00 175.22 173.79 2shk s MET 7 N 2.00 3.86 0.29 0.44 -1.94 -0.59 -0.28 119.30 123.07 2shk s MET 7 Ca 0.15 0.11 0.10 0.00 -1.71 0.00 0.00 55.69 54.34 2shk s MET 7 Cb -0.16 -3.73 -0.05 0.00 2.01 0.00 0.00 34.83 32.91 2shk s MET 7 CO 0.10 -0.50 -0.07 0.14 -0.01 0.00 0.00 175.02 174.67 2shk s VAL 8 N 2.39 2.94 0.00 -6.03 -7.23 0.13 -2.26 120.40 110.33 2shk s VAL 8 Ca 0.21 -2.11 0.00 0.00 -1.81 0.00 0.00 61.98 58.27 2shk s VAL 8 Cb -0.15 -2.64 0.00 0.00 0.56 0.00 0.00 36.38 34.15 2shk s VAL 8 CO 0.11 -0.35 0.00 0.61 -0.31 0.00 0.00 175.10 175.16 2shk n GLY 9 N -0.81 2.30 3.91 2.32 0.00 -1.26 -0.80 105.19 110.86 2shk n GLY 9 Ca -0.05 -1.18 -0.27 0.00 0.00 0.00 0.00 46.02 44.51 2shk n GLY 9 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2shk s ALA 10 N -2.00 3.24 0.08 4.61 0.00 -1.26 -4.03 121.76 122.40 2shk s ALA 10 Ca 0.00 -0.69 -0.36 0.00 0.00 0.00 0.00 51.96 50.91 2shk s ALA 10 Cb 0.00 -2.65 -0.16 0.00 0.00 0.00 0.00 23.12 20.31 2shk s ALA 10 CO 0.00 -0.90 1.44 -2.13 0.00 0.00 0.00 175.76 174.17 2shk n ARG 11 N -2.67 1.46 -0.46 0.00 0.63 -1.26 -1.17 116.66 113.19 2shk n ARG 11 Ca 0.05 0.53 0.00 0.00 -0.92 0.00 0.00 57.85 57.51 2shk n ARG 11 Cb 0.58 -2.21 0.00 0.00 0.45 0.00 0.00 32.46 31.27 2shk n ARG 11 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 2shk n GLY 12 N 2.91 0.88 0.13 5.14 0.00 -1.26 -4.87 105.19 108.11 2shk n GLY 12 Ca 0.18 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.34 2shk n GLY 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2shk n GLY 14 N 1.33 1.03 0.37 0.00 0.00 -1.26 -4.89 105.19 101.77 2shk n GLY 14 Ca 0.12 -0.46 -0.11 0.00 0.00 0.00 0.00 46.02 45.57 2shk n GLY 14 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2shk h LYS 15 N 0.00 -0.41 -0.20 1.61 1.57 -1.92 0.19 116.57 117.41 2shk h LYS 15 Ca 0.00 0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 2shk h LYS 15 Cb 0.30 0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 2shk h LYS 15 CO 0.00 -0.27 0.13 1.15 -0.57 0.00 0.00 179.45 179.89 2shk h THR 16 N -0.43 1.05 0.03 -0.16 2.02 -1.95 0.19 112.91 113.67 2shk h THR 16 Ca 0.09 -0.10 -0.00 0.00 0.77 0.00 0.00 66.41 67.18 2shk h THR 16 Cb 0.59 0.76 0.00 0.00 -1.74 0.00 0.00 68.15 67.75 2shk h THR 16 CO -0.40 0.05 -0.02 0.74 0.37 0.00 0.00 175.52 176.27 2shk h THR 17 N 0.27 1.10 -0.37 3.16 2.02 -1.97 0.69 112.91 117.82 2shk h THR 17 Ca 0.07 -0.43 -0.14 0.00 0.77 0.00 0.00 66.41 66.68 2shk h THR 17 Cb -0.03 1.39 -0.01 0.00 -1.74 0.00 0.00 68.15 67.77 2shk h THR 17 CO -0.02 0.11 -0.32 0.58 0.37 0.00 0.00 175.52 176.24 2shk h VAL 18 N -0.24 1.28 -0.43 3.16 2.07 -0.94 -1.19 116.25 119.97 2shk h VAL 18 Ca -0.00 -1.49 0.07 0.00 0.82 0.00 0.00 66.70 66.09 2shk h VAL 18 Cb 0.22 1.41 -0.06 0.00 -1.52 0.00 0.00 31.29 31.34 2shk h VAL 18 CO 0.01 0.49 0.09 1.23 0.02 0.00 0.00 177.57 179.41 2shk h GLY 19 N 0.67 0.52 1.34 2.17 0.00 -0.47 0.43 103.07 107.72 2shk h GLY 19 Ca 0.06 -0.03 -0.15 0.00 0.00 0.00 0.00 47.33 47.22 2shk h GLY 19 CO 0.08 -0.04 -0.42 -0.09 0.00 0.00 0.00 176.54 176.08 2shk h ARG 20 N 0.23 0.72 -0.12 4.80 2.43 0.58 -2.44 114.38 120.57 2shk h ARG 20 Ca 0.21 -0.38 -0.10 0.00 -0.81 0.00 0.00 59.98 58.89 2shk h ARG 20 Cb 0.26 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.81 2shk h ARG 20 CO -0.27 1.00 -0.38 0.93 -1.51 0.00 0.00 179.97 179.74 2shk h GLU 21 N 0.59 0.26 -0.07 0.20 5.08 -0.45 -2.48 114.58 117.71 2shk h GLU 21 Ca 0.04 -0.12 -0.20 0.00 -1.00 0.00 0.00 59.36 58.09 2shk h GLU 21 Cb 0.96 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.21 2shk h GLU 21 CO 0.09 0.61 -0.78 1.25 -1.00 0.00 0.00 179.01 179.17 2shk h LEU 22 N 0.22 0.56 -0.89 1.33 5.85 -0.08 -2.80 115.31 119.50 2shk h LEU 22 Ca 0.02 -0.39 -0.01 0.00 0.84 0.00 0.00 57.88 58.35 2shk h LEU 22 Cb 0.78 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.60 2shk h LEU 22 CO 0.06 1.15 0.51 0.00 -0.34 0.00 0.00 178.44 179.82 2shk h ALA 23 N 0.84 1.14 -0.37 1.25 0.00 -1.27 -2.09 119.26 118.76 2shk h ALA 23 Ca -0.04 -0.12 -0.08 0.00 0.00 0.00 0.00 54.91 54.66 2shk h ALA 23 Cb 1.38 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 18.80 2shk h ALA 23 CO 0.14 0.63 -0.09 -0.09 0.00 0.00 0.00 179.25 179.83 2shk h ARG 24 N 1.24 0.71 -0.18 0.00 2.43 -1.31 0.70 114.38 117.98 2shk h ARG 24 Ca 0.32 -0.28 -0.06 0.00 -0.81 0.00 0.00 59.98 59.15 2shk h ARG 24 Cb -0.01 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 29.49 2shk h ARG 24 CO -0.05 0.87 -0.14 0.00 -1.51 0.00 0.00 179.97 179.13 2shk h ALA 25 N 0.82 1.44 0.00 2.80 0.00 -1.17 -2.46 119.26 120.70 2shk h ALA 25 Ca 0.09 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.78 2shk h ALA 25 Cb 0.61 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.30 2shk h ALA 25 CO 0.04 0.39 -0.91 1.28 0.00 0.00 0.00 179.25 180.05 2shk n LEU 26 N -4.25 0.64 -0.73 0.00 4.77 -0.84 -1.48 117.00 115.11 2shk n LEU 26 Ca -0.00 -0.05 -0.04 0.00 -0.03 0.00 0.00 56.01 55.88 2shk n LEU 26 Cb 0.29 -0.12 0.01 0.00 -2.33 0.00 0.00 43.42 41.27 2shk n LEU 26 CO 0.38 0.07 -0.01 0.61 -1.33 0.00 0.00 177.39 177.12 2shk n GLY 27 N 1.40 0.41 4.01 -0.72 0.00 -0.39 -3.76 105.19 106.14 2shk n GLY 27 Ca 0.03 -0.62 -0.19 0.00 0.00 0.00 0.00 46.02 45.23 2shk n GLY 27 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2shk s TYR 28 N -2.58 2.27 0.65 1.61 1.51 0.23 -5.01 117.35 116.03 2shk s TYR 28 Ca 0.05 -0.45 -0.09 0.00 -1.01 0.00 0.00 57.07 55.58 2shk s TYR 28 Cb -0.02 -2.42 0.01 0.00 -0.11 0.00 0.00 41.96 39.42 2shk s TYR 28 CO 0.06 -0.81 1.00 -1.21 -1.11 0.00 0.00 175.55 173.48 2shk s GLU 29 N -4.56 2.91 -0.03 -0.62 2.02 0.26 -4.56 118.70 114.13 2shk s GLU 29 Ca 0.58 0.25 0.01 0.00 0.02 0.00 0.00 54.97 55.83 2shk s GLU 29 Cb -0.08 -2.14 0.02 0.00 0.10 0.00 0.00 34.13 32.02 2shk s GLU 29 CO 0.36 -0.86 -0.01 0.12 0.02 0.00 0.00 175.26 174.90 2shk s PHE 30 N -3.18 0.38 -0.05 1.61 5.36 -1.26 -0.41 117.98 120.44 2shk s PHE 30 Ca 0.56 -0.04 -0.04 0.00 -0.96 0.00 0.00 56.93 56.44 2shk s PHE 30 Cb -0.11 -0.42 0.01 0.00 -0.34 0.00 0.00 43.02 42.17 2shk s PHE 30 CO 0.49 -0.12 0.13 0.08 -1.46 0.00 0.00 175.22 174.33 2shk s VAL 31 N 0.82 -0.00 -0.27 3.12 1.01 -0.80 -4.97 120.40 119.31 2shk s VAL 31 Ca -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 61.98 61.90 2shk s VAL 31 Cb -0.12 -0.19 0.04 0.00 0.00 0.00 0.00 36.38 36.12 2shk s VAL 31 CO -0.01 0.00 -0.04 -0.62 0.00 0.00 0.00 175.10 174.43 2shk s ASP 32 N 0.14 4.60 0.48 3.32 -1.08 -1.26 -0.64 116.67 122.22 2shk s ASP 32 Ca -0.01 -1.15 0.21 0.00 -0.52 0.00 0.00 52.55 51.08 2shk s ASP 32 Cb -0.02 -1.67 1.23 0.00 -1.46 0.00 0.00 42.92 41.01 2shk s ASP 32 CO -0.00 -0.20 1.95 0.71 0.52 0.00 0.00 175.17 178.15 2shk h THR 33 N 6.40 0.75 -0.30 1.71 1.35 -1.68 -0.26 112.91 120.88 2shk h THR 33 Ca -0.25 -0.07 -0.12 0.00 -0.55 0.00 0.00 66.41 65.42 2shk h THR 33 Cb 1.07 0.52 -0.01 0.00 -1.73 0.00 0.00 68.15 68.01 2shk h THR 33 CO 0.54 0.04 -0.28 0.44 -0.25 0.00 0.00 175.52 176.00 2shk h ASP 34 N 0.21 0.77 -0.36 5.36 3.32 -1.92 -2.47 116.42 121.33 2shk h ASP 34 Ca 0.33 -0.46 -0.05 0.00 0.02 0.00 0.00 57.03 56.86 2shk h ASP 34 Cb 0.98 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 40.30 2shk h ASP 34 CO -0.06 1.08 0.04 0.40 -1.72 0.00 0.00 179.24 178.97 2shk h ILE 35 N 0.48 1.25 -0.42 0.35 2.04 -1.73 -1.30 117.51 118.18 2shk h ILE 35 Ca 0.05 -0.89 0.04 0.00 1.00 0.00 0.00 64.86 65.06 2shk h ILE 35 Cb 0.85 1.12 -0.04 0.00 -0.74 0.00 0.00 36.82 38.01 2shk h ILE 35 CO 0.07 0.30 0.17 0.15 0.00 0.00 0.00 178.15 178.84 2shk h PHE 36 N 0.44 0.31 -0.28 1.37 3.57 -1.08 -0.76 116.94 120.52 2shk h PHE 36 Ca 0.11 0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.67 2shk h PHE 36 Cb 0.39 -0.08 -0.04 0.00 2.79 0.00 0.00 35.95 39.02 2shk h PHE 36 CO 0.03 0.14 0.05 0.52 -2.23 0.00 0.00 178.31 176.82 2shk h MET 37 N 0.35 0.15 -0.30 1.11 2.86 -1.13 -1.07 114.93 116.90 2shk h MET 37 Ca 0.19 -0.01 -0.00 0.00 -2.06 0.00 0.00 59.70 57.82 2shk h MET 37 Cb 0.14 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 31.76 2shk h MET 37 CO -0.17 0.10 0.18 0.37 1.06 0.00 0.00 176.91 178.45 2shk h GLN 38 N 0.15 0.41 -0.13 1.72 5.75 -0.78 0.05 115.11 122.29 2shk h GLN 38 Ca 0.13 -0.04 0.00 0.00 -0.15 0.00 0.00 58.65 58.59 2shk h GLN 38 Cb 0.13 -0.09 0.00 0.00 1.07 0.00 0.00 27.48 28.60 2shk h GLN 38 CO -0.17 0.32 0.00 0.72 -2.65 0.00 0.00 178.83 177.05 2shk n HIS 39 N -4.84 0.17 -0.03 3.99 8.25 -0.33 0.01 115.22 122.44 2shk n HIS 39 Ca -0.01 -0.08 -0.04 0.00 -0.26 0.00 0.00 57.72 57.32 2shk n HIS 39 Cb 0.06 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.14 2shk n HIS 39 CO 0.00 0.00 0.00 0.25 0.64 0.00 0.00 176.34 177.23 2shk n THR 40 N 0.06 0.34 0.07 1.59 -2.24 -0.42 -4.70 114.28 108.99 2shk n THR 40 Ca 0.15 -0.14 0.02 0.00 -2.27 0.00 0.00 64.05 61.81 2shk n THR 40 Cb 0.26 -0.74 -0.04 0.00 -2.10 0.00 0.00 70.33 67.72 2shk n THR 40 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 2shk h SER 41 N 0.00 0.00 0.00 3.42 4.64 -1.05 -3.48 113.55 117.08 2shk h SER 41 Ca -0.13 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.19 2shk h SER 41 Cb 1.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 2shk h SER 41 CO -0.02 0.48 0.00 0.61 -0.87 0.00 0.00 176.83 177.03 2shk n GLY 42 N 1.32 2.36 3.78 -0.77 0.00 0.10 -5.01 105.19 106.96 2shk n GLY 42 Ca -0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 2shk n GLY 42 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2shk s MET 43 N -0.29 3.10 0.84 1.61 -1.94 -1.24 -4.97 119.30 116.41 2shk s MET 43 Ca 0.00 -0.44 -0.12 0.00 -1.71 0.00 0.00 55.69 53.43 2shk s MET 43 Cb 0.00 -2.89 0.13 0.00 2.01 0.00 0.00 34.83 34.08 2shk s MET 43 CO 0.00 0.67 1.19 0.95 -0.01 0.00 0.00 175.02 177.82 2shk s THR 44 N -1.15 2.06 0.21 2.05 -4.23 -1.26 -4.14 115.64 109.19 2shk s THR 44 Ca 0.21 -0.10 -0.04 0.00 -1.18 0.00 0.00 61.69 60.59 2shk s THR 44 Cb -0.12 -2.96 0.02 0.00 1.34 0.00 0.00 72.50 70.77 2shk s THR 44 CO 0.12 0.00 1.61 -0.37 -0.54 0.00 0.00 174.62 175.43 2shk h VAL 45 N -1.16 1.28 -0.43 2.29 -1.51 -1.98 0.14 116.25 114.88 2shk h VAL 45 Ca -0.44 -1.44 -0.07 0.00 -1.23 0.00 0.00 66.70 63.52 2shk h VAL 45 Cb 1.29 1.36 -0.02 0.00 -2.13 0.00 0.00 31.29 31.78 2shk h VAL 45 CO 0.52 0.47 -0.03 0.00 -1.23 0.00 0.00 177.57 177.30 2shk h ALA 46 N 1.07 1.15 0.45 5.19 0.00 -1.99 0.53 119.26 125.66 2shk h ALA 46 Ca 0.07 -0.26 -0.02 0.00 0.00 0.00 0.00 54.91 54.70 2shk h ALA 46 Cb 0.81 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.43 2shk h ALA 46 CO 0.07 0.54 -0.22 -0.44 0.00 0.00 0.00 179.25 179.21 2shk h ASP 47 N 0.66 -0.51 -0.71 0.00 3.32 -1.74 -1.33 116.42 116.11 2shk h ASP 47 Ca 0.13 -0.01 0.04 0.00 0.02 0.00 0.00 57.03 57.21 2shk h ASP 47 Cb 0.45 0.13 -0.05 0.00 0.22 0.00 0.00 39.33 40.09 2shk h ASP 47 CO 0.02 -0.33 0.43 0.58 -1.72 0.00 0.00 179.24 178.23 2shk h VAL 48 N -0.65 1.07 -0.06 -1.35 2.07 0.05 -2.24 116.25 115.14 2shk h VAL 48 Ca -0.06 -0.29 -0.01 0.00 0.82 0.00 0.00 66.70 67.16 2shk h VAL 48 Cb 0.49 0.16 -0.00 0.00 -1.52 0.00 0.00 31.29 30.42 2shk h VAL 48 CO 0.10 0.15 -0.02 0.58 0.02 0.00 0.00 177.57 178.40 2shk h VAL 49 N 0.83 1.30 -0.82 2.57 2.07 0.11 0.17 116.25 122.49 2shk h VAL 49 Ca 0.29 -0.95 0.15 0.00 0.82 0.00 0.00 66.70 67.01 2shk h VAL 49 Cb 0.06 1.82 -0.10 0.00 -1.52 0.00 0.00 31.29 31.55 2shk h VAL 49 CO -0.13 0.26 0.38 0.00 0.02 0.00 0.00 177.57 178.11 2shk h ALA 50 N 0.65 1.21 0.11 1.67 0.00 -1.06 1.03 119.26 122.87 2shk h ALA 50 Ca 0.02 0.10 -0.27 0.00 0.00 0.00 0.00 54.91 54.75 2shk h ALA 50 Cb 0.43 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 2shk h ALA 50 CO 0.01 -0.15 -1.27 0.00 0.00 0.00 0.00 179.25 177.84 2shk h ALA 51 N 1.56 0.15 0.00 0.00 0.00 -1.27 -3.40 119.26 116.30 2shk h ALA 51 Ca 0.45 -0.93 0.00 0.00 0.00 0.00 0.00 54.91 54.44 2shk h ALA 51 Cb 0.67 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.49 2shk h ALA 51 CO -0.39 1.03 0.00 0.39 0.00 0.00 0.00 179.25 180.28 2shk n GLU 52 N -3.50 0.45 -1.26 0.00 1.02 0.58 -5.10 120.64 112.83 2shk n GLU 52 Ca -0.09 -0.56 0.16 0.00 -0.02 0.00 0.00 57.16 56.65 2shk n GLU 52 Cb 1.02 -0.63 -0.07 0.00 -0.02 0.00 0.00 31.44 31.74 2shk n GLU 52 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2shk n GLY 53 N -0.09 -2.77 0.30 0.62 0.00 0.35 -2.37 105.19 101.24 2shk n GLY 53 Ca 0.00 -1.14 0.20 0.00 0.00 0.00 0.00 46.02 45.08 2shk n GLY 53 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 2shk n TRP 54 N -4.08 0.78 -0.29 1.61 7.02 -1.26 0.46 117.44 121.68 2shk n TRP 54 Ca -0.05 1.08 -0.02 0.00 -1.02 0.00 0.00 57.50 57.50 2shk n TRP 54 Cb 0.59 -1.31 0.10 0.00 -2.42 0.00 0.00 31.31 28.28 2shk n TRP 54 CO 0.00 0.00 0.00 -1.35 -2.02 0.00 0.00 177.69 174.32 2shk h PRO 55 N 0.00 0.93 -0.10 -0.99 0.11 -1.98 0.27 132.00 130.24 2shk h PRO 55 Ca 0.64 -0.06 -0.20 0.00 0.11 0.00 0.00 66.00 66.50 2shk h PRO 55 Cb 1.51 -0.21 -0.00 0.00 0.11 0.00 0.00 31.00 32.41 2shk h PRO 55 CO -0.79 0.62 -0.75 0.78 -0.21 0.00 0.00 178.00 177.65 2shk h GLY 56 N 0.96 0.57 1.00 -0.55 0.00 0.39 -2.64 103.07 102.80 2shk h GLY 56 Ca 0.32 -0.81 0.01 0.00 0.00 0.00 0.00 47.33 46.85 2shk h GLY 56 CO -0.13 0.72 0.42 -2.75 0.00 0.00 0.00 176.54 174.81 2shk h PHE 57 N 0.35 0.80 -0.35 5.60 3.57 -0.75 -1.80 116.94 124.37 2shk h PHE 57 Ca -0.04 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.40 2shk h PHE 57 Cb 1.34 -0.27 -0.02 0.00 2.79 0.00 0.00 35.95 39.79 2shk h PHE 57 CO 0.06 0.50 -0.14 0.00 -2.23 0.00 0.00 178.31 176.50 2shk h ARG 58 N 0.86 0.62 -0.13 1.11 2.47 -0.40 -0.91 114.38 118.00 2shk h ARG 58 Ca 0.24 -0.20 -0.02 0.00 -1.26 0.00 0.00 59.98 58.74 2shk h ARG 58 Cb -0.09 -0.05 -0.00 0.00 -1.65 0.00 0.00 29.97 28.17 2shk h ARG 58 CO -0.05 0.74 0.01 -0.09 0.56 0.00 0.00 179.97 181.13 2shk h ARG 59 N 0.56 0.23 -0.59 0.04 2.43 -1.23 -1.53 114.38 114.28 2shk h ARG 59 Ca 0.10 -0.07 -0.05 0.00 -0.81 0.00 0.00 59.98 59.14 2shk h ARG 59 Cb 0.57 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.07 2shk h ARG 59 CO 0.04 0.45 0.16 0.00 -1.51 0.00 0.00 179.97 179.11 2shk h ARG 60 N -0.02 0.93 -0.46 0.20 3.08 -1.17 -1.27 114.38 115.67 2shk h ARG 60 Ca 0.04 -0.21 0.01 0.00 0.07 0.00 0.00 59.98 59.89 2shk h ARG 60 Cb 0.34 -0.13 -0.03 0.00 0.08 0.00 0.00 29.97 30.24 2shk h ARG 60 CO 0.01 0.84 0.29 1.49 -1.07 0.00 0.00 179.97 181.53 2shk h GLU 61 N 0.84 0.58 -0.79 0.04 4.81 -1.11 -0.83 114.58 118.12 2shk h GLU 61 Ca 0.19 -0.03 0.06 0.00 -0.13 0.00 0.00 59.36 59.44 2shk h GLU 61 Cb 0.32 -0.13 -0.05 0.00 0.63 0.00 0.00 28.75 29.52 2shk h GLU 61 CO -0.00 0.38 0.52 0.77 -0.73 0.00 0.00 179.01 179.95 2shk h SER 62 N 0.60 0.77 -0.47 1.04 0.02 -0.83 0.09 113.55 114.77 2shk h SER 62 Ca 0.17 0.00 -0.11 0.00 -0.84 0.00 0.00 61.79 61.01 2shk h SER 62 Cb -0.04 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 62.32 2shk h SER 62 CO -0.05 0.50 -0.14 -0.33 -1.14 0.00 0.00 176.83 175.67 2shk h GLU 63 N 0.87 0.95 -0.34 3.45 5.08 -0.39 -2.63 114.58 121.57 2shk h GLU 63 Ca 0.34 -0.36 -0.02 0.00 -1.00 0.00 0.00 59.36 58.32 2shk h GLU 63 Cb 0.21 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.39 2shk h GLU 63 CO -0.12 1.02 0.12 0.00 -1.00 0.00 0.00 179.01 179.04 2shk h ALA 64 N 0.99 0.45 -0.20 3.43 0.00 -0.11 0.10 119.26 123.92 2shk h ALA 64 Ca 0.13 -0.15 0.06 0.00 0.00 0.00 0.00 54.91 54.95 2shk h ALA 64 Cb 0.69 -0.13 -0.07 0.00 0.00 0.00 0.00 17.79 18.28 2shk h ALA 64 CO 0.05 0.07 -0.25 1.25 0.00 0.00 0.00 179.25 180.37 2shk h LEU 65 N 0.40 -0.79 -1.28 0.00 5.85 -0.85 0.14 115.31 118.78 2shk h LEU 65 Ca 0.11 0.13 -0.03 0.00 0.84 0.00 0.00 57.88 58.93 2shk h LEU 65 Cb 0.22 0.36 -0.02 0.00 0.37 0.00 0.00 40.66 41.59 2shk h LEU 65 CO -0.01 -0.29 0.13 1.56 -0.34 0.00 0.00 178.44 179.49 2shk h GLN 66 N -0.28 0.62 -0.33 1.25 4.20 -1.26 -1.77 115.11 117.55 2shk h GLN 66 Ca 0.12 -0.10 -0.09 0.00 0.06 0.00 0.00 58.65 58.64 2shk h GLN 66 Cb 0.47 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 28.13 2shk h GLN 66 CO -0.36 0.55 -0.14 0.00 -0.67 0.00 0.00 178.83 178.21 2shk h ALA 67 N 1.53 0.46 0.00 3.87 0.00 0.13 -3.22 119.26 122.03 2shk h ALA 67 Ca 0.15 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.73 2shk h ALA 67 Cb 0.19 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.87 2shk h ALA 67 CO -0.01 0.35 -0.44 -0.39 0.00 0.00 0.00 179.25 178.77 2shk h VAL 68 N 0.44 0.00 -2.83 0.00 -1.51 -1.13 -3.46 116.25 107.77 2shk h VAL 68 Ca 0.08 -0.60 -0.53 0.00 -1.23 0.00 0.00 66.70 64.41 2shk h VAL 68 Cb 0.67 1.33 0.03 0.00 -2.13 0.00 0.00 31.29 31.18 2shk h VAL 68 CO 0.04 0.00 0.88 0.00 -1.23 0.00 0.00 177.57 177.26 2shk s ALA 69 N -3.18 3.68 -0.09 5.19 0.00 -0.67 -4.97 121.76 121.72 2shk s ALA 69 Ca 0.07 1.20 -0.30 0.00 0.00 0.00 0.00 51.96 52.92 2shk s ALA 69 Cb 0.12 -3.62 0.12 0.00 0.00 0.00 0.00 23.12 19.73 2shk s ALA 69 CO 0.69 -0.87 0.97 -0.08 0.00 0.00 0.00 175.76 176.47 2shk s THR 70 N 1.80 0.00 0.78 0.00 -1.32 -1.26 -5.02 115.64 110.61 2shk s THR 70 Ca 0.69 0.00 -0.13 0.00 -1.21 0.00 0.00 61.69 61.04 2shk s THR 70 Cb -0.39 -1.00 0.07 0.00 -1.51 0.00 0.00 72.50 69.66 2shk s THR 70 CO 0.31 0.00 1.17 -2.84 -2.21 0.00 0.00 174.62 171.05 2shk s PRO 71 N -2.17 1.90 -1.40 7.08 0.02 -1.26 -3.16 135.00 136.01 2shk s PRO 71 Ca 0.03 1.63 -0.10 0.00 0.02 0.00 0.00 61.00 62.57 2shk s PRO 71 Cb -0.01 -1.82 0.03 0.00 0.02 0.00 0.00 34.50 32.72 2shk s PRO 71 CO -0.04 -1.99 1.13 0.09 -0.33 0.00 0.00 177.00 175.86 2shk n ASN 72 N -3.17 -5.83 -3.77 2.53 3.02 -0.03 -4.88 115.26 103.13 2shk n ASN 72 Ca 0.12 -0.61 -0.13 0.00 -0.03 0.00 0.00 54.58 53.94 2shk n ASN 72 Cb 0.51 -4.74 -0.14 0.00 -0.61 0.00 0.00 39.78 34.80 2shk n ASN 72 CO 0.00 0.00 0.00 -0.60 -2.62 0.00 0.00 177.26 174.04 2shk s ARG 73 N -6.37 0.11 -0.18 3.52 3.52 -1.19 -0.57 118.95 117.79 2shk s ARG 73 Ca 0.59 0.32 -0.15 0.00 -0.13 0.00 0.00 55.73 56.35 2shk s ARG 73 Cb -0.27 -0.11 -0.04 0.00 -1.56 0.00 0.00 34.95 32.97 2shk s ARG 73 CO 0.76 -0.12 0.35 0.08 -0.81 0.00 0.00 175.30 175.55 2shk s VAL 74 N 0.86 5.25 -0.27 7.11 1.01 0.45 -1.48 120.40 133.33 2shk s VAL 74 Ca -0.07 0.64 -0.03 0.00 0.00 0.00 0.00 61.98 62.53 2shk s VAL 74 Cb -0.09 -3.69 0.03 0.00 0.00 0.00 0.00 36.38 32.63 2shk s VAL 74 CO -0.04 0.32 -0.02 -0.69 0.00 0.00 0.00 175.10 174.67 2shk s VAL 75 N 0.89 3.14 0.06 2.92 1.01 0.15 -1.90 120.40 126.68 2shk s VAL 75 Ca 0.18 -1.01 -0.26 0.00 0.00 0.00 0.00 61.98 60.89 2shk s VAL 75 Cb -0.14 -2.64 -0.06 0.00 0.00 0.00 0.00 36.38 33.55 2shk s VAL 75 CO 0.06 0.12 0.81 0.00 0.00 0.00 0.00 175.10 176.09 2shk s ALA 76 N 1.35 3.34 0.22 5.51 0.00 0.18 -1.54 121.76 130.82 2shk s ALA 76 Ca -0.00 0.35 0.08 0.00 0.00 0.00 0.00 51.96 52.39 2shk s ALA 76 Cb -0.17 -3.06 -0.04 0.00 0.00 0.00 0.00 23.12 19.85 2shk s ALA 76 CO -0.02 0.05 0.02 0.95 0.00 0.00 0.00 175.76 176.76 2shk s THR 77 N -0.07 3.70 0.73 0.00 -4.23 -0.96 -1.65 115.64 113.17 2shk s THR 77 Ca 0.40 -1.60 -0.13 0.00 -1.18 0.00 0.00 61.69 59.18 2shk s THR 77 Cb -0.21 -2.92 0.04 0.00 1.34 0.00 0.00 72.50 70.75 2shk s THR 77 CO 0.25 -0.23 1.12 -0.83 -0.54 0.00 0.00 174.62 174.38 2shk s GLY 78 N -3.31 1.99 0.54 3.99 0.00 -1.26 -4.80 107.32 104.47 2shk s GLY 78 Ca 0.29 0.52 0.31 0.00 0.00 0.00 0.00 44.72 45.84 2shk s GLY 78 CO 0.20 0.89 1.90 -1.33 0.00 0.00 0.00 173.10 174.75 2shk h GLY 79 N -0.56 0.00 -1.96 0.20 0.00 -1.93 -2.07 103.07 96.76 2shk h GLY 79 Ca -0.46 0.00 -0.16 0.00 0.00 0.00 0.00 47.33 46.71 2shk h GLY 79 CO 0.51 0.00 -0.10 0.61 0.00 0.00 0.00 176.54 177.56 2shk n GLY 80 N -1.69 4.89 0.23 4.60 0.00 -1.26 -4.40 105.19 107.57 2shk n GLY 80 Ca 0.16 -1.23 0.13 0.00 0.00 0.00 0.00 46.02 45.08 2shk n GLY 80 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 173.32 175.30 2shk h MET 81 N 1.02 0.00 -0.19 1.61 -1.53 -1.73 -2.35 114.93 111.76 2shk h MET 81 Ca 0.20 0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.46 2shk h MET 81 Cb 1.61 0.00 0.00 0.00 -0.55 0.00 0.00 31.60 32.66 2shk h MET 81 CO 0.36 0.10 0.00 1.33 0.14 0.00 0.00 176.91 178.84 2shk n VAL 82 N -3.18 0.24 0.03 -5.77 0.24 -1.26 -4.11 118.33 104.52 2shk n VAL 82 Ca 0.02 -0.37 -0.13 0.00 -2.04 0.00 0.00 64.34 61.81 2shk n VAL 82 Cb 0.44 0.40 -0.02 0.00 -1.47 0.00 0.00 33.84 33.19 2shk n VAL 82 CO 0.00 0.00 0.00 -0.07 -2.14 0.00 0.00 176.83 174.62 2shk h LEU 83 N 2.33 0.66 -9.07 1.34 -0.00 -1.75 -3.44 115.31 105.38 2shk h LEU 83 Ca 0.00 -0.45 -0.59 0.00 -0.00 0.00 0.00 57.88 56.84 2shk h LEU 83 Cb 0.51 -0.20 -0.09 0.00 -0.00 0.00 0.00 40.66 40.89 2shk h LEU 83 CO 0.00 1.22 0.41 -0.76 -0.00 0.00 0.00 178.44 179.31 2shk s LEU 84 N -8.07 4.10 0.29 1.67 1.43 -1.26 -4.95 118.68 111.89 2shk s LEU 84 Ca -0.07 1.03 0.02 0.00 -1.03 0.00 0.00 54.13 54.08 2shk s LEU 84 Cb 0.09 -3.16 0.59 0.00 0.03 0.00 0.00 46.19 43.74 2shk s LEU 84 CO 0.87 -0.46 1.83 -0.08 0.23 0.00 0.00 176.35 178.73 2shk h GLU 85 N 7.60 0.93 -0.42 1.70 4.81 -1.93 0.13 114.58 127.40 2shk h GLU 85 Ca -0.25 -0.06 0.06 0.00 -0.13 0.00 0.00 59.36 58.98 2shk h GLU 85 Cb 1.11 -0.21 -0.02 0.00 0.63 0.00 0.00 28.75 30.25 2shk h GLU 85 CO 0.85 0.62 0.29 -0.56 -0.73 0.00 0.00 179.01 179.47 2shk h GLN 86 N 0.96 0.31 -0.13 1.92 3.07 -1.97 0.17 115.11 119.43 2shk h GLN 86 Ca 0.51 -0.02 -0.16 0.00 0.09 0.00 0.00 58.65 59.07 2shk h GLN 86 Cb 0.56 -0.07 0.01 0.00 0.08 0.00 0.00 27.48 28.06 2shk h GLN 86 CO -0.28 0.20 -0.56 -0.91 0.09 0.00 0.00 178.83 177.37 2shk h ASN 87 N 0.32 0.72 -0.85 0.06 2.35 -1.05 -1.41 115.58 115.72 2shk h ASN 87 Ca 0.19 -0.63 -0.03 0.00 -0.55 0.00 0.00 56.30 55.28 2shk h ASN 87 Cb 0.33 -0.21 -0.04 0.00 0.05 0.00 0.00 38.32 38.45 2shk h ASN 87 CO -0.04 1.22 0.43 0.03 -1.65 0.00 0.00 177.43 177.42 2shk h ARG 88 N 0.26 1.21 -0.37 0.81 3.08 -0.79 -2.10 114.38 116.47 2shk h ARG 88 Ca -0.03 -0.17 -0.06 0.00 0.07 0.00 0.00 59.98 59.79 2shk h ARG 88 Cb 1.19 -0.22 -0.01 0.00 0.08 0.00 0.00 29.97 31.01 2shk h ARG 88 CO 0.12 0.92 0.00 0.37 -1.07 0.00 0.00 179.97 180.31 2shk h GLN 89 N 1.20 0.65 -0.68 0.04 4.15 -0.90 -2.71 115.11 116.87 2shk h GLN 89 Ca 0.29 -0.21 0.07 0.00 0.77 0.00 0.00 58.65 59.57 2shk h GLN 89 Cb 0.09 -0.06 -0.06 0.00 0.21 0.00 0.00 27.48 27.66 2shk h GLN 89 CO -0.04 0.76 0.37 0.35 -1.93 0.00 0.00 178.83 178.34 2shk h PHE 90 N 0.47 0.67 -0.04 3.99 3.04 -0.98 -0.15 116.94 123.94 2shk h PHE 90 Ca 0.11 0.03 -0.01 0.00 3.98 0.00 0.00 57.97 62.07 2shk h PHE 90 Cb 0.46 -0.20 -0.00 0.00 2.56 0.00 0.00 35.95 38.77 2shk h PHE 90 CO 0.04 0.30 -0.01 0.52 -2.02 0.00 0.00 178.31 177.13 2shk h MET 91 N 0.66 0.09 -0.60 1.11 2.86 -1.29 0.37 114.93 118.12 2shk h MET 91 Ca 0.31 -0.03 -0.02 0.00 -2.06 0.00 0.00 59.70 57.89 2shk h MET 91 Cb 0.23 -0.00 -0.03 0.00 0.06 0.00 0.00 31.60 31.86 2shk h MET 91 CO -0.20 0.45 0.27 0.00 1.06 0.00 0.00 176.91 178.49 2shk h ARG 92 N -0.28 0.85 0.31 1.72 3.08 -1.31 0.09 114.38 118.84 2shk h ARG 92 Ca 0.01 -0.11 -0.02 0.00 0.07 0.00 0.00 59.98 59.93 2shk h ARG 92 Cb 0.42 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.32 2shk h ARG 92 CO 0.01 0.67 -0.15 0.00 -1.07 0.00 0.00 179.97 179.43 2shk h ALA 93 N 1.45 -0.89 -0.41 0.04 0.00 -0.80 -3.31 119.26 115.35 2shk h ALA 93 Ca 0.21 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 2shk h ALA 93 Cb 0.11 0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 2shk h ALA 93 CO -0.03 -0.86 0.16 0.45 0.00 0.00 0.00 179.25 178.98 2shk h HIS 94 N -0.51 0.58 -0.11 0.00 3.86 -0.92 -3.47 115.15 114.58 2shk h HIS 94 Ca -0.04 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.15 2shk h HIS 94 Cb 0.32 -0.18 0.00 0.00 1.06 0.00 0.00 27.41 28.61 2shk h HIS 94 CO 0.11 0.45 0.00 0.41 0.86 0.00 0.00 177.93 179.76 2shk n GLY 95 N -1.18 5.02 3.37 2.45 0.00 0.02 -4.15 105.19 110.72 2shk n GLY 95 Ca 0.03 -1.05 -0.32 0.00 0.00 0.00 0.00 46.02 44.67 2shk n GLY 95 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2shk s THR 96 N 0.40 2.74 -0.10 2.61 2.01 -0.82 -4.54 115.64 117.94 2shk s THR 96 Ca 0.00 -0.81 0.01 0.00 0.31 0.00 0.00 61.69 61.20 2shk s THR 96 Cb 0.00 -2.08 -0.02 0.00 0.01 0.00 0.00 72.50 70.41 2shk s THR 96 CO 0.00 0.56 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.68 2shk s VAL 97 N -0.16 3.20 -0.08 3.82 1.01 -1.26 -1.29 120.40 125.63 2shk s VAL 97 Ca -0.02 -0.64 0.04 0.00 0.00 0.00 0.00 61.98 61.37 2shk s VAL 97 Cb -0.14 -2.31 -0.01 0.00 0.00 0.00 0.00 36.38 33.92 2shk s VAL 97 CO 0.03 0.55 -0.22 -0.69 0.00 0.00 0.00 175.10 174.77 2shk s VAL 98 N -0.11 2.28 -0.25 2.92 1.01 0.62 -1.80 120.40 125.06 2shk s VAL 98 Ca -0.01 -0.97 -0.07 0.00 0.00 0.00 0.00 61.98 60.93 2shk s VAL 98 Cb -0.14 -1.87 -0.03 0.00 0.00 0.00 0.00 36.38 34.35 2shk s VAL 98 CO 0.03 0.56 0.06 -0.47 0.00 0.00 0.00 175.10 175.29 2shk s TYR 99 N 0.04 3.08 -0.48 5.22 5.04 -0.68 0.18 117.35 129.75 2shk s TYR 99 Ca -0.09 -0.43 -0.22 0.00 -2.44 0.00 0.00 57.07 53.89 2shk s TYR 99 Cb -0.15 -2.23 0.04 0.00 0.35 0.00 0.00 41.96 39.97 2shk s TYR 99 CO 0.06 -0.35 0.77 -0.51 -1.34 0.00 0.00 175.55 174.18 2shk s LEU 100 N 1.57 4.38 -0.19 6.97 1.43 0.02 -1.63 118.68 131.23 2shk s LEU 100 Ca 0.06 -0.35 -0.09 0.00 -1.03 0.00 0.00 54.13 52.72 2shk s LEU 100 Cb -0.15 -2.80 -0.05 0.00 0.03 0.00 0.00 46.19 43.23 2shk s LEU 100 CO 0.03 -0.97 0.11 0.12 0.23 0.00 0.00 176.35 175.87 2shk s PHE 101 N 3.27 3.38 -0.06 0.29 2.19 -0.79 -4.54 117.98 121.71 2shk s PHE 101 Ca 0.26 0.27 -0.04 0.00 0.33 0.00 0.00 56.93 57.75 2shk s PHE 101 Cb -0.14 -2.12 0.02 0.00 -1.31 0.00 0.00 43.02 39.48 2shk s PHE 101 CO 0.19 0.29 0.16 0.00 1.83 0.00 0.00 175.22 177.69 2shk s ALA 102 N 0.25 -0.35 0.60 11.12 0.00 -1.26 -0.77 121.76 131.34 2shk s ALA 102 Ca 0.07 0.55 -0.19 0.00 0.00 0.00 0.00 51.96 52.39 2shk s ALA 102 Cb -0.11 -0.35 -0.03 0.00 0.00 0.00 0.00 23.12 22.63 2shk s ALA 102 CO -0.01 -0.11 1.28 -1.25 0.00 0.00 0.00 175.76 175.67 2shk s PRO 103 N 0.53 2.88 0.33 0.00 0.04 -1.26 -4.69 135.00 132.84 2shk s PRO 103 Ca -0.04 2.02 0.11 0.00 0.04 0.00 0.00 61.00 63.13 2shk s PRO 103 Cb -0.05 -1.99 0.93 0.00 0.04 0.00 0.00 34.50 33.43 2shk s PRO 103 CO -0.03 -1.33 1.73 0.00 0.04 0.00 0.00 177.00 177.42 2shk h ALA 104 N 0.94 1.87 -0.03 8.56 0.00 -1.94 -0.36 119.26 128.30 2shk h ALA 104 Ca -0.51 0.12 0.02 0.00 0.00 0.00 0.00 54.91 54.54 2shk h ALA 104 Cb 1.31 0.03 -0.04 0.00 0.00 0.00 0.00 17.79 19.08 2shk h ALA 104 CO 0.55 -0.34 -0.42 1.49 0.00 0.00 0.00 179.25 180.53 2shk h GLU 105 N 0.54 -0.48 0.00 0.00 4.81 -1.91 -0.35 114.58 117.19 2shk h GLU 105 Ca 0.65 0.03 -0.05 0.00 -0.13 0.00 0.00 59.36 59.85 2shk h GLU 105 Cb 1.30 0.11 -0.01 0.00 0.63 0.00 0.00 28.75 30.78 2shk h GLU 105 CO -0.46 -0.32 -0.26 1.49 -0.73 0.00 0.00 179.01 178.74 2shk h GLU 106 N -0.50 0.00 -0.37 1.92 4.57 -1.49 -1.42 114.58 117.29 2shk h GLU 106 Ca 0.01 0.00 -0.14 0.00 -1.18 0.00 0.00 59.36 58.05 2shk h GLU 106 Cb 0.55 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.13 2shk h GLU 106 CO -0.30 0.26 -0.33 -0.07 -1.18 0.00 0.00 179.01 177.39 2shk h LEU 107 N 0.00 0.88 0.39 1.64 3.38 -0.67 -2.96 115.31 117.97 2shk h LEU 107 Ca -0.00 -0.37 -0.02 0.00 0.09 0.00 0.00 57.88 57.57 2shk h LEU 107 Cb 0.59 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.10 2shk h LEU 107 CO 0.03 1.13 -0.19 0.00 0.09 0.00 0.00 178.44 179.51 2shk h ALA 108 N 0.92 -0.53 -0.56 1.53 0.00 -0.71 -2.99 119.26 116.92 2shk h ALA 108 Ca 0.07 -0.15 0.16 0.00 0.00 0.00 0.00 54.91 54.99 2shk h ALA 108 Cb 0.89 0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.86 2shk h ALA 108 CO 0.08 -0.73 0.55 -0.07 0.00 0.00 0.00 179.25 179.08 2shk h LEU 109 N -0.65 0.00 -8.67 0.00 3.38 -1.24 -3.38 115.31 104.74 2shk h LEU 109 Ca -0.05 0.00 -0.56 0.00 0.09 0.00 0.00 57.88 57.35 2shk h LEU 109 Cb 0.47 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.15 2shk h LEU 109 CO 0.09 0.00 0.89 -0.13 0.09 0.00 0.00 178.44 179.38 2shk s ARG 110 N -4.66 3.63 -0.31 1.13 0.52 -1.12 -4.95 118.95 113.18 2shk s ARG 110 Ca -0.04 0.41 0.00 0.00 -0.52 0.00 0.00 55.73 55.58 2shk s ARG 110 Cb 0.16 -3.94 0.14 0.00 0.52 0.00 0.00 34.95 31.83 2shk s ARG 110 CO 0.58 -1.45 0.31 -0.48 0.02 0.00 0.00 175.30 174.28 2shk s LEU 111 N 4.49 -0.16 -0.03 2.53 -0.00 -1.26 -4.88 118.68 119.37 2shk s LEU 111 Ca 0.45 -1.00 0.14 0.00 -0.00 0.00 0.00 54.13 53.72 2shk s LEU 111 Cb -0.08 0.49 0.42 0.00 -0.00 0.00 0.00 46.19 47.03 2shk s LEU 111 CO 0.29 -0.36 1.35 0.00 -0.00 0.00 0.00 176.35 177.64 2shk n GLN 112 N 5.02 2.92 0.00 1.48 6.02 -1.26 -5.26 117.38 126.30 2shk n GLN 112 Ca 0.01 -2.30 0.00 0.00 -0.01 0.00 0.00 57.00 54.70 2shk n GLN 112 Cb 0.46 -1.43 0.00 0.00 1.02 0.00 0.00 30.24 30.29 2shk n GLN 112 CO 0.00 0.00 0.00 1.51 -1.01 0.00 0.00 177.06 177.56 2shk n ILE 128 N 0.68 0.00 0.43 5.09 0.13 -1.26 -5.31 119.36 119.12 2shk n ILE 128 Ca 0.16 0.00 0.12 0.00 -1.10 0.00 0.00 62.75 61.93 2shk n ILE 128 Cb 0.54 0.00 0.21 0.00 -0.84 0.00 0.00 39.64 39.55 2shk n ILE 128 CO 0.00 0.00 0.00 0.00 2.80 0.00 0.00 176.55 179.35 2shk h ALA 129 N 0.00 0.78 0.00 1.51 0.00 -1.92 -0.90 119.26 118.73 2shk h ALA 129 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 54.91 54.75 2shk h ALA 129 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.76 2shk h ALA 129 CO 0.00 0.00 -1.45 -0.85 0.00 0.00 0.00 179.25 176.95 2shk n GLU 130 N -2.47 0.62 0.05 0.00 -0.00 -1.26 -3.02 120.64 114.57 2shk n GLU 130 Ca 0.04 0.19 -0.21 0.00 -0.00 0.00 0.00 57.16 57.18 2shk n GLU 130 Cb 0.48 -1.79 -0.14 0.00 -0.00 0.00 0.00 31.44 29.98 2shk n GLU 130 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.13 178.62 2shk h GLU 131 N 0.00 0.31 -0.16 3.44 4.57 -1.98 -3.05 114.58 117.71 2shk h GLU 131 Ca -0.16 -0.54 -0.12 0.00 -1.18 0.00 0.00 59.36 57.36 2shk h GLU 131 Cb 1.55 0.20 -0.01 0.00 -0.16 0.00 0.00 28.75 30.33 2shk h GLU 131 CO 0.04 1.21 -0.42 0.52 -1.18 0.00 0.00 179.01 179.18 2shk h MET 132 N 0.09 0.38 -0.65 1.92 2.86 -1.30 -0.65 114.93 117.58 2shk h MET 132 Ca -0.34 -0.19 -0.04 0.00 -2.06 0.00 0.00 59.70 57.07 2shk h MET 132 Cb 2.06 0.00 -0.03 0.00 0.06 0.00 0.00 31.60 33.70 2shk h MET 132 CO 0.15 0.74 0.25 1.49 1.06 0.00 0.00 176.91 180.59 2shk h GLU 133 N 0.32 0.97 0.00 1.72 4.81 -1.65 -0.86 114.58 119.89 2shk h GLU 133 Ca 0.03 -0.18 -0.11 0.00 -0.13 0.00 0.00 59.36 58.96 2shk h GLU 133 Cb 0.87 -0.15 -0.02 0.00 0.63 0.00 0.00 28.75 30.08 2shk h GLU 133 CO 0.07 0.83 -0.53 0.00 -0.73 0.00 0.00 179.01 178.65 2shk h ALA 134 N 1.10 0.68 -0.09 2.92 0.00 -1.38 -2.13 119.26 120.36 2shk h ALA 134 Ca 0.21 -0.48 -0.02 0.00 0.00 0.00 0.00 54.91 54.62 2shk h ALA 134 Cb 0.23 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 2shk h ALA 134 CO -0.02 0.66 -0.01 0.28 0.00 0.00 0.00 179.25 180.16 2shk h VAL 135 N 0.00 1.28 0.00 0.00 2.07 -0.83 -2.49 116.25 116.27 2shk h VAL 135 Ca -0.01 -0.88 0.00 0.00 0.82 0.00 0.00 66.70 66.63 2shk h VAL 135 Cb 1.36 1.68 0.00 0.00 -1.52 0.00 0.00 31.29 32.82 2shk h VAL 135 CO 0.07 0.25 0.00 -0.07 0.02 0.00 0.00 177.57 177.84 2shk h LEU 136 N -0.14 0.00 -0.05 2.57 3.38 -1.14 0.21 115.31 120.14 2shk h LEU 136 Ca 0.02 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.75 2shk h LEU 136 Cb 0.39 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.16 2shk h LEU 136 CO 0.01 0.00 -0.94 -0.09 0.09 0.00 0.00 178.44 177.51 2shk h ARG 137 N 0.00 0.72 0.11 1.13 1.12 -1.14 -2.70 114.38 113.63 2shk h ARG 137 Ca 0.00 -0.71 -0.01 0.00 -1.11 0.00 0.00 59.98 58.15 2shk h ARG 137 Cb 0.39 0.19 0.00 0.00 -0.01 0.00 0.00 29.97 30.53 2shk h ARG 137 CO 0.00 1.30 -0.05 1.49 -3.11 0.00 0.00 179.97 179.59 2shk h GLU 138 N 0.42 -0.15 0.00 0.20 4.81 -0.82 -3.42 114.58 115.63 2shk h GLU 138 Ca -0.10 0.01 -0.23 0.00 -0.13 0.00 0.00 59.36 58.91 2shk h GLU 138 Cb 1.59 0.03 -0.04 0.00 0.63 0.00 0.00 28.75 30.96 2shk h GLU 138 CO 0.19 0.29 -2.21 0.54 -0.73 0.00 0.00 179.01 177.10 2shk n ARG 139 N -4.93 0.74 -0.32 1.92 1.74 0.63 -4.62 116.66 111.83 2shk n ARG 139 Ca -0.08 -0.08 0.09 0.00 -0.77 0.00 0.00 57.85 57.00 2shk n ARG 139 Cb 0.26 -1.50 0.18 0.00 -1.02 0.00 0.00 32.46 30.38 2shk n ARG 139 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 2shk n GLU 140 N -2.54 -0.08 0.12 5.56 4.07 -1.02 0.15 120.64 126.90 2shk n GLU 140 Ca -0.22 1.37 -0.00 0.00 -0.06 0.00 0.00 57.16 58.25 2shk n GLU 140 Cb 0.92 -2.09 0.27 0.00 -0.06 0.00 0.00 31.44 30.48 2shk n GLU 140 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2shk h ALA 141 N 1.78 1.22 0.01 4.31 0.00 -1.81 -1.81 119.26 122.95 2shk h ALA 141 Ca 0.48 -0.37 -0.19 0.00 0.00 0.00 0.00 54.91 54.82 2shk h ALA 141 Cb 0.85 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.54 2shk h ALA 141 CO -0.88 0.54 -0.89 -0.07 0.00 0.00 0.00 179.25 177.94 2shk h LEU 142 N 0.16 0.17 -0.59 0.00 3.38 0.12 -2.24 115.31 116.30 2shk h LEU 142 Ca 0.02 -0.14 -0.04 0.00 0.09 0.00 0.00 57.88 57.81 2shk h LEU 142 Cb 0.73 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 41.40 2shk h LEU 142 CO 0.05 0.97 0.23 1.88 0.09 0.00 0.00 178.44 181.66 2shk h TYR 143 N 0.06 0.92 -0.25 1.13 0.05 -0.85 -2.27 116.97 115.76 2shk h TYR 143 Ca -0.04 -0.07 -0.18 0.00 0.05 0.00 0.00 58.73 58.49 2shk h TYR 143 Cb 1.53 -0.27 -0.00 0.00 1.01 0.00 0.00 36.73 39.00 2shk h TYR 143 CO 0.02 0.74 -0.57 1.96 -1.05 0.00 0.00 178.16 179.26 2shk h GLN 144 N 0.83 0.79 -0.68 4.88 1.08 -1.36 -1.72 115.11 118.93 2shk h GLN 144 Ca 0.20 -0.51 -0.06 0.00 -1.45 0.00 0.00 58.65 56.82 2shk h GLN 144 Cb 0.22 0.07 -0.03 0.00 -0.05 0.00 0.00 27.48 27.69 2shk h GLN 144 CO -0.01 1.14 0.18 -0.44 -0.95 0.00 0.00 178.83 178.75 2shk h ASP 145 N 0.60 1.00 0.89 1.46 3.32 -1.25 -3.03 116.42 119.40 2shk h ASP 145 Ca 0.01 -0.19 -0.20 0.00 0.02 0.00 0.00 57.03 56.66 2shk h ASP 145 Cb 1.16 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 40.42 2shk h ASP 145 CO 0.12 0.95 -1.19 1.62 -1.72 0.00 0.00 179.24 179.02 2shk h VAL 146 N 1.02 1.02 -3.89 -1.35 3.04 -1.31 -3.47 116.25 111.31 2shk h VAL 146 Ca 0.22 -2.65 -0.49 0.00 -1.01 0.00 0.00 66.70 62.77 2shk h VAL 146 Cb 0.33 2.45 0.02 0.00 -2.01 0.00 0.00 31.29 32.08 2shk h VAL 146 CO -0.00 0.58 0.45 0.00 -1.01 0.00 0.00 177.57 177.58 2shk s ALA 147 N -2.78 3.24 -0.20 3.17 0.00 -0.66 -4.71 121.76 119.83 2shk s ALA 147 Ca -0.01 0.81 -0.06 0.00 0.00 0.00 0.00 51.96 52.71 2shk s ALA 147 Cb 0.09 -3.31 -0.21 0.00 0.00 0.00 0.00 23.12 19.69 2shk s ALA 147 CO 0.80 -0.21 0.06 0.72 0.00 0.00 0.00 175.76 177.13 2shk n HIS 148 N 0.54 0.65 -4.95 0.00 8.25 -0.75 -4.95 115.22 114.00 2shk n HIS 148 Ca 0.02 0.16 -0.27 0.00 -0.26 0.00 0.00 57.72 57.37 2shk n HIS 148 Cb 0.47 -1.08 -0.15 0.00 1.12 0.00 0.00 29.99 30.35 2shk n HIS 148 CO 0.00 0.00 0.00 0.71 0.64 0.00 0.00 176.34 177.69 2shk s TYR 149 N -2.52 1.83 -0.09 4.41 2.02 -1.05 -5.05 117.35 116.90 2shk s TYR 149 Ca -0.29 -0.35 0.03 0.00 -0.37 0.00 0.00 57.07 56.09 2shk s TYR 149 Cb 0.08 -1.17 0.00 0.00 -0.40 0.00 0.00 41.96 40.48 2shk s TYR 149 CO 0.66 -0.02 -0.20 0.08 -1.57 0.00 0.00 175.55 174.50 2shk s VAL 150 N -0.52 1.74 0.03 0.71 1.01 -1.26 -1.68 120.40 120.43 2shk s VAL 150 Ca 0.08 -0.83 0.05 0.00 0.00 0.00 0.00 61.98 61.27 2shk s VAL 150 Cb -0.08 -1.53 -0.02 0.00 0.00 0.00 0.00 36.38 34.75 2shk s VAL 150 CO -0.00 0.49 -0.14 0.54 0.00 0.00 0.00 175.10 175.99 2shk s VAL 151 N 0.47 1.10 -0.40 2.92 0.11 -0.64 -4.97 120.40 118.98 2shk s VAL 151 Ca -0.17 -0.93 -0.27 0.00 -2.93 0.00 0.00 61.98 57.68 2shk s VAL 151 Cb -0.17 -0.98 -0.05 0.00 -1.53 0.00 0.00 36.38 33.64 2shk s VAL 151 CO 0.07 0.05 2.25 -0.62 -3.33 0.00 0.00 175.10 173.52 2shk s ASP 152 N -1.00 4.94 0.00 3.54 2.15 -1.26 -1.88 116.67 123.16 2shk s ASP 152 Ca 0.02 1.28 0.25 0.00 0.43 0.00 0.00 52.55 54.54 2shk s ASP 152 Cb -0.07 -2.51 1.49 0.00 -0.30 0.00 0.00 42.92 41.53 2shk s ASP 152 CO 0.01 -2.46 1.86 0.00 -0.17 0.00 0.00 175.17 174.41 2shk n ALA 153 N 13.86 2.43 0.87 3.66 0.00 0.05 -3.10 120.51 138.28 2shk n ALA 153 Ca 0.32 -0.16 0.13 0.00 0.00 0.00 0.00 53.44 53.73 2shk n ALA 153 Cb 0.51 -1.41 0.34 0.00 0.00 0.00 0.00 19.45 18.89 2shk n ALA 153 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 2shk n THR 154 N -1.02 0.13 -1.12 0.00 -2.24 -1.26 -4.82 114.28 103.96 2shk n THR 154 Ca 0.18 -0.09 -0.29 0.00 -2.27 0.00 0.00 64.05 61.59 2shk n THR 154 Cb 0.09 -0.10 0.18 0.00 -2.10 0.00 0.00 70.33 68.41 2shk n THR 154 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 2shk s GLN 155 N -3.05 0.32 0.56 -0.78 -0.21 -1.18 -5.01 119.66 110.31 2shk s GLN 155 Ca 0.11 0.54 -0.21 0.00 0.02 0.00 0.00 55.36 55.82 2shk s GLN 155 Cb 0.16 -1.72 -0.04 0.00 1.00 0.00 0.00 33.01 32.41 2shk s GLN 155 CO 0.65 -2.81 1.28 -2.14 -2.12 0.00 0.00 175.29 170.15 2shk s PRO 156 N -4.93 3.13 0.23 2.91 0.02 -1.26 -4.85 135.00 130.24 2shk s PRO 156 Ca 0.66 2.04 -0.06 0.00 0.02 0.00 0.00 61.00 63.66 2shk s PRO 156 Cb -0.19 -2.15 0.38 0.00 0.02 0.00 0.00 34.50 32.56 2shk s PRO 156 CO 0.58 -1.14 1.75 -1.35 -0.33 0.00 0.00 177.00 176.51 2shk h PRO 157 N 1.31 0.49 -0.99 5.54 0.11 -1.94 -2.05 132.00 134.46 2shk h PRO 157 Ca -0.51 -0.03 0.02 0.00 0.11 0.00 0.00 66.00 65.60 2shk h PRO 157 Cb 1.30 -0.11 -0.05 0.00 0.11 0.00 0.00 31.00 32.24 2shk h PRO 157 CO 0.57 0.32 0.65 0.00 -0.21 0.00 0.00 178.00 179.33 2shk h ALA 158 N 1.48 1.28 -0.61 -0.75 0.00 -1.98 -1.12 119.26 117.56 2shk h ALA 158 Ca 0.37 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 55.18 2shk h ALA 158 Cb 0.49 -0.38 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 2shk h ALA 158 CO -0.34 0.60 0.23 0.00 0.00 0.00 0.00 179.25 179.74 2shk h ALA 159 N 1.38 0.79 -0.65 0.00 0.00 -1.76 -2.09 119.26 116.93 2shk h ALA 159 Ca 0.38 -0.18 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 2shk h ALA 159 Cb -0.08 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.44 2shk h ALA 159 CO -0.10 0.43 0.11 0.82 0.00 0.00 0.00 179.25 180.51 2shk h ILE 160 N 0.85 1.26 -0.57 0.00 2.04 -0.87 -0.43 117.51 119.79 2shk h ILE 160 Ca 0.20 -1.01 0.01 0.00 1.00 0.00 0.00 64.86 65.06 2shk h ILE 160 Cb 0.23 0.64 -0.03 0.00 -0.74 0.00 0.00 36.82 36.92 2shk h ILE 160 CO -0.01 0.38 0.37 0.58 0.00 0.00 0.00 178.15 179.47 2shk h VAL 161 N 1.00 1.12 -0.18 1.67 2.07 -1.13 0.18 116.25 120.97 2shk h VAL 161 Ca 0.20 -0.26 -0.02 0.00 0.82 0.00 0.00 66.70 67.45 2shk h VAL 161 Cb 0.42 0.31 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 2shk h VAL 161 CO 0.01 0.14 0.05 0.00 0.02 0.00 0.00 177.57 177.79 2shk h GLU 163 N 0.11 1.09 -0.51 0.00 4.81 -0.67 -2.38 114.58 117.03 2shk h GLU 163 Ca 0.06 -0.13 -0.09 0.00 -0.13 0.00 0.00 59.36 59.06 2shk h GLU 163 Cb 0.24 -0.21 -0.02 0.00 0.63 0.00 0.00 28.75 29.40 2shk h GLU 163 CO -0.00 0.81 -0.05 -0.07 -0.73 0.00 0.00 179.01 178.97 2shk h LEU 164 N 1.08 0.92 -1.58 1.64 3.38 -0.45 0.26 115.31 120.57 2shk h LEU 164 Ca 0.27 -0.33 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 2shk h LEU 164 Cb 0.04 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 2shk h LEU 164 CO -0.04 1.03 0.21 0.24 0.09 0.00 0.00 178.44 179.97 2shk h MET 165 N 0.79 0.49 0.01 1.13 2.86 -0.39 0.01 114.93 119.84 2shk h MET 165 Ca 0.14 -0.04 -0.00 0.00 -2.06 0.00 0.00 59.70 57.74 2shk h MET 165 Cb 0.59 -0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.15 2shk h MET 165 CO 0.04 0.36 -0.01 0.37 1.06 0.00 0.00 176.91 178.73 2shk h GLN 166 N 0.50 -0.01 -0.44 1.72 5.75 -0.95 -1.27 115.11 120.40 2shk h GLN 166 Ca 0.13 0.00 -0.07 0.00 -0.15 0.00 0.00 58.65 58.56 2shk h GLN 166 Cb -0.00 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 28.54 2shk h GLN 166 CO -0.02 0.59 -0.01 1.15 -2.65 0.00 0.00 178.83 177.89 2shk h THR 167 N -0.63 1.26 -0.00 2.39 2.02 -0.14 -2.58 112.91 115.23 2shk h THR 167 Ca -0.00 -1.06 0.00 0.00 0.77 0.00 0.00 66.41 66.12 2shk h THR 167 Cb 0.61 1.06 0.00 0.00 -1.74 0.00 0.00 68.15 68.09 2shk h THR 167 CO 0.00 0.36 -0.11 0.23 0.37 0.00 0.00 175.52 176.38 2shk n MET 168 N -4.38 0.70 -3.68 6.66 2.81 -0.04 -4.96 117.12 114.24 2shk n MET 168 Ca -0.00 -0.24 -0.23 0.00 -1.81 0.00 0.00 57.70 55.42 2shk n MET 168 Cb 0.31 -1.50 0.03 0.00 -0.71 0.00 0.00 33.22 31.36 2shk n MET 168 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 2shk n ARG 169 N -0.94 -3.87 -4.15 0.03 1.74 -0.57 -4.99 116.66 103.90 2shk n ARG 169 Ca 0.15 0.59 -0.34 0.00 -0.77 0.00 0.00 57.85 57.48 2shk n ARG 169 Cb 0.28 -4.99 -0.10 0.00 -1.02 0.00 0.00 32.46 26.62 2shk n ARG 169 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2shk s LEU 170 N -6.55 3.63 0.58 0.55 1.43 -0.66 -4.76 118.68 112.90 2shk s LEU 170 Ca 0.13 0.02 -0.15 0.00 -1.03 0.00 0.00 54.13 53.09 2shk s LEU 170 Cb -0.04 -1.90 -0.04 0.00 0.03 0.00 0.00 46.19 44.24 2shk s LEU 170 CO 0.82 0.19 1.04 -2.16 0.23 0.00 0.00 176.35 176.47 2shk s PRO 171 N 0.28 3.46 0.36 1.29 0.04 -1.26 -4.74 135.00 134.43 2shk s PRO 171 Ca 0.01 1.11 -0.06 0.00 0.04 0.00 0.00 61.00 62.10 2shk s PRO 171 Cb -0.13 -2.06 -0.05 0.00 0.04 0.00 0.00 34.50 32.30 2shk s PRO 171 CO 0.01 -0.69 0.65 0.00 0.04 0.00 0.00 177.00 177.02 2shk s ALA 172 N -2.56 3.51 -0.78 8.56 0.00 -1.26 -4.71 121.76 124.53 2shk s ALA 172 Ca 0.62 -0.48 0.00 0.00 0.00 0.00 0.00 51.96 52.09 2shk s ALA 172 Cb -0.14 -2.45 0.00 0.00 0.00 0.00 0.00 23.12 20.53 2shk s ALA 172 CO 0.37 0.04 0.19 0.00 0.00 0.00 0.00 175.76 176.37