#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 0.22 -2.81 3.17 -1.04 -1.26 -4.90 114.28 107.67 2shk n THR 2 Ca 0.00 -0.30 -0.34 0.00 -2.04 0.00 0.00 64.05 61.37 2shk n THR 2 Cb 0.00 1.14 -0.07 0.00 -1.82 0.00 0.00 70.33 69.58 2shk n THR 2 CO 0.00 0.00 0.00 -1.83 -0.64 0.00 0.00 175.07 172.60 2shk s GLU 3 N -0.22 4.34 0.30 -2.82 1.03 -1.26 -1.02 118.70 119.05 2shk s GLU 3 Ca 0.00 1.18 -0.30 0.00 0.03 0.00 0.00 54.97 55.89 2shk s GLU 3 Cb 0.00 -2.37 -0.12 0.00 -0.80 0.00 0.00 34.13 30.84 2shk s GLU 3 CO 0.00 0.06 1.52 -2.30 -1.33 0.00 0.00 175.26 173.21 2shk n PRO 4 N -0.27 2.52 -3.67 -4.83 -0.02 -1.26 -4.52 135.00 122.96 2shk n PRO 4 Ca 0.05 0.89 -0.38 0.00 -2.02 0.00 0.00 63.50 62.05 2shk n PRO 4 Cb 0.53 -2.63 -0.12 0.00 -0.02 0.00 0.00 33.50 31.26 2shk n PRO 4 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2shk s ILE 5 N -0.28 4.79 -0.21 4.25 1.01 -0.64 -0.91 121.20 129.20 2shk s ILE 5 Ca 0.62 -0.07 -0.10 0.00 0.00 0.00 0.00 60.65 61.10 2shk s ILE 5 Cb -0.53 -3.29 -0.05 0.00 0.01 0.00 0.00 42.46 38.60 2shk s ILE 5 CO 0.52 0.25 0.15 -0.36 0.00 0.00 0.00 174.94 175.50 2shk s PHE 6 N 1.68 3.38 -0.22 3.97 0.08 0.11 -0.67 117.98 126.30 2shk s PHE 6 Ca 0.06 0.30 -0.12 0.00 0.12 0.00 0.00 56.93 57.29 2shk s PHE 6 Cb -0.16 -2.21 -0.05 0.00 -0.57 0.00 0.00 43.02 40.04 2shk s PHE 6 CO 0.07 0.20 0.25 -1.64 -0.10 0.00 0.00 175.22 174.00 2shk s MET 7 N 0.63 4.12 0.17 0.44 -1.94 0.81 -0.08 119.30 123.45 2shk s MET 7 Ca 0.08 -0.09 0.04 0.00 -1.71 0.00 0.00 55.69 54.01 2shk s MET 7 Cb -0.12 -3.53 -0.05 0.00 2.01 0.00 0.00 34.83 33.15 2shk s MET 7 CO 0.01 0.05 -0.06 0.14 -0.01 0.00 0.00 175.02 175.15 2shk s VAL 8 N 1.08 1.06 -5.00 -6.03 -7.23 0.14 -2.07 120.40 102.35 2shk s VAL 8 Ca 0.12 -2.04 0.00 0.00 -1.81 0.00 0.00 61.98 58.25 2shk s VAL 8 Cb -0.14 -2.03 0.00 0.00 0.56 0.00 0.00 36.38 34.78 2shk s VAL 8 CO 0.05 -0.59 0.00 0.61 -0.31 0.00 0.00 175.10 174.86 2shk n GLY 9 N -0.27 0.16 3.91 2.32 0.00 -1.26 -1.47 105.19 108.58 2shk n GLY 9 Ca -0.08 -1.81 -0.27 0.00 0.00 0.00 0.00 46.02 43.86 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 -1.21 3.30 0.02 4.61 0.00 -1.26 -4.38 121.76 122.84 2shk s ALA 10 Ca 0.00 -0.59 -0.38 0.00 0.00 0.00 0.00 51.96 50.98 2shk s ALA 10 Cb 0.00 -2.65 -0.18 0.00 0.00 0.00 0.00 23.12 20.29 2shk s ALA 10 CO 0.00 -0.69 1.28 0.54 0.00 0.00 0.00 175.76 176.89 2shk n ARG 11 N -2.53 0.73 0.00 0.00 1.74 -1.26 -1.16 116.66 114.19 2shk n ARG 11 Ca 0.04 0.26 0.00 0.00 -0.77 0.00 0.00 57.85 57.38 2shk n ARG 11 Cb 0.57 -1.86 0.00 0.00 -1.02 0.00 0.00 32.46 30.15 2shk n ARG 11 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2shk n GLY 12 N 2.34 1.64 0.00 -0.13 0.00 -1.26 -4.86 105.19 102.91 2shk n GLY 12 Ca 0.20 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.29 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 -0.08 0.72 0.24 0.00 0.00 -1.26 -4.90 105.19 99.91 2shk n GLY 14 Ca 0.04 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.07 2shk n GLY 14 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2shk n LYS 15 N -2.53 -0.13 0.00 1.61 5.02 -1.26 -1.07 118.16 119.80 2shk n LYS 15 Ca 0.00 0.99 -0.13 0.00 -2.02 0.00 0.00 58.31 57.15 2shk n LYS 15 Cb 0.00 -1.47 -0.09 0.00 -0.02 0.00 0.00 35.03 33.46 2shk n LYS 15 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 2shk h THR 16 N 0.00 1.25 0.30 -0.18 2.02 -1.94 0.18 112.91 114.53 2shk h THR 16 Ca 0.24 -0.73 -0.01 0.00 0.77 0.00 0.00 66.41 66.68 2shk h THR 16 Cb 0.40 1.73 0.00 0.00 -1.74 0.00 0.00 68.15 68.54 2shk h THR 16 CO -0.64 0.19 -0.14 0.74 0.37 0.00 0.00 175.52 176.04 2shk h THR 17 N -0.29 0.72 -0.36 3.16 2.02 -1.72 0.11 112.91 116.56 2shk h THR 17 Ca 0.00 -0.09 -0.14 0.00 0.77 0.00 0.00 66.41 66.95 2shk h THR 17 Cb 0.31 0.77 -0.01 0.00 -1.74 0.00 0.00 68.15 67.48 2shk h THR 17 CO 0.00 0.02 -0.35 0.58 0.37 0.00 0.00 175.52 176.14 2shk h VAL 18 N -0.45 1.28 0.02 3.16 2.07 -1.24 -2.17 116.25 118.92 2shk h VAL 18 Ca -0.04 -1.51 -0.00 0.00 0.82 0.00 0.00 66.70 65.97 2shk h VAL 18 Cb 0.34 1.37 0.00 0.00 -1.52 0.00 0.00 31.29 31.48 2shk h VAL 18 CO 0.07 0.50 -0.01 1.23 0.02 0.00 0.00 177.57 179.38 2shk h GLY 19 N 0.89 -0.03 0.62 2.17 0.00 -0.50 -0.51 103.07 105.71 2shk h GLY 19 Ca 0.07 0.01 0.06 0.00 0.00 0.00 0.00 47.33 47.47 2shk h GLY 19 CO 0.08 -0.01 0.25 3.21 0.00 0.00 0.00 176.54 180.08 2shk h ARG 20 N -0.08 0.47 -0.81 4.80 3.08 -0.78 -0.95 114.38 120.10 2shk h ARG 20 Ca -0.00 -0.03 -0.03 0.00 0.07 0.00 0.00 59.98 59.99 2shk h ARG 20 Cb 0.07 -0.11 -0.04 0.00 0.08 0.00 0.00 29.97 29.98 2shk h ARG 20 CO 0.00 0.31 0.39 0.93 -1.07 0.00 0.00 179.97 180.53 2shk h GLU 21 N 0.48 1.16 -0.44 0.04 5.08 -1.13 0.01 114.58 119.78 2shk h GLU 21 Ca 0.25 -0.17 -0.07 0.00 -1.00 0.00 0.00 59.36 58.38 2shk h GLU 21 Cb 0.21 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.24 2shk h GLU 21 CO -0.21 0.89 0.01 1.25 -1.00 0.00 0.00 179.01 179.96 2shk h LEU 22 N 1.15 0.76 -0.12 1.33 5.85 -0.74 0.03 115.31 123.57 2shk h LEU 22 Ca 0.28 -0.30 0.03 0.00 0.84 0.00 0.00 57.88 58.72 2shk h LEU 22 Cb 0.11 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.91 2shk h LEU 22 CO -0.04 0.87 -0.04 0.00 -0.34 0.00 0.00 178.44 178.90 2shk h ALA 23 N 0.91 0.07 -0.10 1.25 0.00 -0.71 -0.99 119.26 119.70 2shk h ALA 23 Ca 0.13 0.05 0.03 0.00 0.00 0.00 0.00 54.91 55.11 2shk h ALA 23 Cb 0.48 0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 2shk h ALA 23 CO 0.02 -0.49 -0.09 -0.09 0.00 0.00 0.00 179.25 178.60 2shk h ARG 24 N -0.01 -0.10 -0.26 0.00 2.43 -0.82 0.35 114.38 115.96 2shk h ARG 24 Ca 0.06 0.01 -0.00 0.00 -0.81 0.00 0.00 59.98 59.24 2shk h ARG 24 Cb 0.11 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.67 2shk h ARG 24 CO -0.13 -0.07 0.14 0.00 -1.51 0.00 0.00 179.97 178.40 2shk h ALA 25 N 0.96 1.77 0.00 2.80 0.00 -0.66 -2.40 119.26 121.74 2shk h ALA 25 Ca 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.94 2shk h ALA 25 Cb 0.21 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.89 2shk h ALA 25 CO -0.16 0.20 -0.78 1.28 0.00 0.00 0.00 179.25 179.78 2shk n LEU 26 N -4.47 0.63 0.00 0.00 4.77 -0.41 -4.94 117.00 112.58 2shk n LEU 26 Ca 0.01 0.03 0.00 0.00 -0.03 0.00 0.00 56.01 56.01 2shk n LEU 26 Cb 0.09 -0.15 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 2shk n LEU 26 CO 0.35 0.05 0.00 0.61 -1.33 0.00 0.00 177.39 177.07 2shk n GLY 27 N 1.40 0.38 3.90 -0.72 0.00 0.88 -5.05 105.19 105.99 2shk n GLY 27 Ca 0.03 -0.92 -0.21 0.00 0.00 0.00 0.00 46.02 44.93 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 -2.00 3.14 0.43 1.61 2.02 0.71 -5.01 117.35 118.25 2shk s TYR 28 Ca 0.00 -0.16 -0.22 0.00 -0.37 0.00 0.00 57.07 56.32 2shk s TYR 28 Cb 0.00 -1.67 -0.09 0.00 -0.40 0.00 0.00 41.96 39.80 2shk s TYR 28 CO 0.00 0.30 1.03 -1.83 -1.57 0.00 0.00 175.55 173.48 2shk s GLU 29 N -3.99 4.05 -0.08 -0.62 -1.05 -0.31 -4.45 118.70 112.25 2shk s GLU 29 Ca 0.38 1.40 -0.00 0.00 -0.15 0.00 0.00 54.97 56.60 2shk s GLU 29 Cb -0.08 -2.34 -0.03 0.00 -0.44 0.00 0.00 34.13 31.24 2shk s GLU 29 CO 0.28 -0.22 -0.04 0.12 0.95 0.00 0.00 175.26 176.34 2shk s PHE 30 N -1.84 3.02 0.03 4.83 5.36 -1.26 -0.65 117.98 127.47 2shk s PHE 30 Ca 0.62 0.08 0.02 0.00 -0.96 0.00 0.00 56.93 56.69 2shk s PHE 30 Cb -0.18 -1.74 -0.02 0.00 -0.34 0.00 0.00 43.02 40.74 2shk s PHE 30 CO 0.23 0.38 -0.07 0.14 -1.46 0.00 0.00 175.22 174.43 2shk s VAL 31 N -0.83 0.51 -0.14 3.12 -7.23 -0.25 -4.93 120.40 110.66 2shk s VAL 31 Ca 0.13 -0.89 0.02 0.00 -1.81 0.00 0.00 61.98 59.42 2shk s VAL 31 Cb -0.11 -0.55 -0.00 0.00 0.56 0.00 0.00 36.38 36.28 2shk s VAL 31 CO 0.02 -0.27 -0.18 -0.62 -0.31 0.00 0.00 175.10 173.73 2shk s ASP 32 N -1.25 3.45 0.21 4.85 -1.08 -1.26 -0.10 116.67 121.49 2shk s ASP 32 Ca -0.07 -0.50 -0.04 0.00 -0.52 0.00 0.00 52.55 51.41 2shk s ASP 32 Cb -0.08 -1.51 0.17 0.00 -1.46 0.00 0.00 42.92 40.04 2shk s ASP 32 CO 0.00 0.11 1.61 0.71 0.52 0.00 0.00 175.17 178.12 2shk h THR 33 N 5.68 1.28 -0.47 1.71 1.35 -1.79 0.44 112.91 121.11 2shk h THR 33 Ca -0.29 -1.41 -0.01 0.00 -0.55 0.00 0.00 66.41 64.15 2shk h THR 33 Cb 1.20 1.30 -0.02 0.00 -1.73 0.00 0.00 68.15 68.90 2shk h THR 33 CO 0.54 0.46 0.24 0.44 -0.25 0.00 0.00 175.52 176.96 2shk h ASP 34 N 0.64 0.60 -0.29 5.36 3.32 -1.95 -0.10 116.42 124.00 2shk h ASP 34 Ca 0.08 -0.11 -0.07 0.00 0.02 0.00 0.00 57.03 56.95 2shk h ASP 34 Cb 0.79 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 40.18 2shk h ASP 34 CO 0.07 0.54 -0.10 0.40 -1.72 0.00 0.00 179.24 178.42 2shk h ILE 35 N 0.62 1.29 -0.47 0.35 2.04 -1.94 -1.78 117.51 117.62 2shk h ILE 35 Ca 0.16 -1.17 0.08 0.00 1.00 0.00 0.00 64.86 64.93 2shk h ILE 35 Cb 0.09 1.44 -0.07 0.00 -0.74 0.00 0.00 36.82 37.54 2shk h ILE 35 CO -0.02 0.37 0.08 0.15 0.00 0.00 0.00 178.15 178.73 2shk h PHE 36 N 0.35 0.13 -0.55 1.37 3.57 -0.55 -1.87 116.94 119.38 2shk h PHE 36 Ca 0.07 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.61 2shk h PHE 36 Cb 0.61 0.01 -0.03 0.00 2.79 0.00 0.00 35.95 39.33 2shk h PHE 36 CO 0.06 -0.01 0.35 0.52 -2.23 0.00 0.00 178.31 176.99 2shk h MET 37 N 0.21 0.68 0.00 1.11 2.86 -0.89 -1.51 114.93 117.39 2shk h MET 37 Ca 0.23 -0.04 0.00 0.00 -2.06 0.00 0.00 59.70 57.83 2shk h MET 37 Cb 0.31 -0.15 -0.00 0.00 0.06 0.00 0.00 31.60 31.82 2shk h MET 37 CO -0.32 0.45 -0.01 1.96 1.06 0.00 0.00 176.91 180.05 2shk h GLN 38 N 0.70 -0.01 -0.68 1.72 1.08 -0.54 -2.66 115.11 114.72 2shk h GLN 38 Ca 0.21 0.00 0.11 0.00 -1.45 0.00 0.00 58.65 57.52 2shk h GLN 38 Cb -0.03 0.00 -0.08 0.00 -0.05 0.00 0.00 27.48 27.32 2shk h GLN 38 CO -0.07 -0.01 0.29 0.45 -0.95 0.00 0.00 178.83 178.55 2shk h HIS 39 N -0.01 0.51 0.00 2.96 3.86 -1.39 0.29 115.15 121.37 2shk h HIS 39 Ca -0.00 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.24 2shk h HIS 39 Cb 0.01 -0.13 0.00 0.00 1.06 0.00 0.00 27.41 28.35 2shk h HIS 39 CO -0.27 0.14 0.00 0.25 0.86 0.00 0.00 177.93 178.91 2shk n THR 40 N -4.95 0.24 -0.03 2.45 -2.24 -0.57 -4.02 114.28 105.15 2shk n THR 40 Ca 0.11 0.06 -0.04 0.00 -2.27 0.00 0.00 64.05 61.91 2shk n THR 40 Cb 0.31 -0.63 -0.04 0.00 -2.10 0.00 0.00 70.33 67.88 2shk n THR 40 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 2shk n SER 41 N -1.46 3.52 0.00 3.42 3.41 -0.94 -5.01 113.62 116.56 2shk n SER 41 Ca 0.07 -0.02 0.00 0.00 -0.26 0.00 0.00 58.87 58.66 2shk n SER 41 Cb 0.28 0.16 0.00 0.00 -0.26 0.00 0.00 64.21 64.39 2shk n SER 41 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2shk n GLY 42 N 2.98 0.92 3.79 5.00 0.00 0.98 -5.04 105.19 113.82 2shk n GLY 42 Ca -0.11 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.69 4.04 0.80 1.61 -1.94 -1.26 -5.01 119.30 116.85 2shk s MET 43 Ca 0.00 0.26 -0.12 0.00 -1.71 0.00 0.00 55.69 54.12 2shk s MET 43 Cb 0.00 -3.31 0.07 0.00 2.01 0.00 0.00 34.83 33.60 2shk s MET 43 CO 0.00 0.48 1.15 -0.08 -0.01 0.00 0.00 175.02 176.56 2shk s THR 44 N -0.33 2.38 0.23 2.05 -1.32 -1.26 -4.44 115.64 112.94 2shk s THR 44 Ca 0.21 0.12 -0.13 0.00 -1.21 0.00 0.00 61.69 60.68 2shk s THR 44 Cb -0.15 -3.07 0.28 0.00 -1.51 0.00 0.00 72.50 68.05 2shk s THR 44 CO 0.09 -0.16 1.60 -0.37 -2.21 0.00 0.00 174.62 173.57 2shk h VAL 45 N -1.03 0.25 -0.97 5.08 -1.51 -1.98 0.07 116.25 116.16 2shk h VAL 45 Ca -0.46 0.00 0.17 0.00 -1.23 0.00 0.00 66.70 65.17 2shk h VAL 45 Cb 1.31 0.25 -0.10 0.00 -2.13 0.00 0.00 31.29 30.62 2shk h VAL 45 CO 0.65 0.00 0.57 0.00 -1.23 0.00 0.00 177.57 177.56 2shk h ALA 46 N 1.64 1.55 -0.55 5.19 0.00 -1.98 0.23 119.26 125.35 2shk h ALA 46 Ca 0.34 0.07 -0.07 0.00 0.00 0.00 0.00 54.91 55.26 2shk h ALA 46 Cb 0.54 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.22 2shk h ALA 46 CO -0.75 -0.01 0.09 -0.44 0.00 0.00 0.00 179.25 178.13 2shk h ASP 47 N 0.77 0.87 -0.21 0.00 3.32 -1.32 -2.08 116.42 117.76 2shk h ASP 47 Ca 0.54 -0.26 -0.06 0.00 0.02 0.00 0.00 57.03 57.27 2shk h ASP 47 Cb 0.78 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 40.09 2shk h ASP 47 CO -0.36 0.91 -0.10 0.58 -1.72 0.00 0.00 179.24 178.56 2shk h VAL 48 N 0.80 1.30 0.13 -1.35 2.07 -0.88 -2.91 116.25 115.42 2shk h VAL 48 Ca 0.17 -1.15 -0.00 0.00 0.82 0.00 0.00 66.70 66.53 2shk h VAL 48 Cb 0.41 1.61 -0.01 0.00 -1.52 0.00 0.00 31.29 31.78 2shk h VAL 48 CO 0.01 0.35 -0.10 0.58 0.02 0.00 0.00 177.57 178.44 2shk h VAL 49 N 0.15 0.79 -0.61 2.57 2.07 -0.63 0.24 116.25 120.82 2shk h VAL 49 Ca 0.05 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.69 2shk h VAL 49 Cb 0.59 0.79 -0.12 0.00 -1.52 0.00 0.00 31.29 31.02 2shk h VAL 49 CO 0.03 0.00 -0.21 0.00 0.02 0.00 0.00 177.57 177.41 2shk h ALA 50 N 0.63 0.27 0.02 1.67 0.00 -1.33 1.30 119.26 121.82 2shk h ALA 50 Ca -0.01 0.22 -0.27 0.00 0.00 0.00 0.00 54.91 54.86 2shk h ALA 50 Cb 0.21 0.57 0.02 0.00 0.00 0.00 0.00 17.79 18.59 2shk h ALA 50 CO -0.00 -0.50 -1.07 0.00 0.00 0.00 0.00 179.25 177.67 2shk h ALA 51 N 1.43 0.14 0.00 0.00 0.00 -1.29 -3.40 119.26 116.15 2shk h ALA 51 Ca 0.28 -0.72 0.00 0.00 0.00 0.00 0.00 54.91 54.48 2shk h ALA 51 Cb 0.50 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.34 2shk h ALA 51 CO -0.66 0.71 -0.02 -0.85 0.00 0.00 0.00 179.25 178.43 2shk n GLU 52 N -3.82 0.64 -0.28 0.00 0.28 0.82 -5.11 120.64 113.18 2shk n GLU 52 Ca -0.11 -0.76 0.04 0.00 -0.16 0.00 0.00 57.16 56.17 2shk n GLU 52 Cb 0.90 -0.62 -0.01 0.00 1.43 0.00 0.00 31.44 33.14 2shk n GLU 52 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2shk n GLY 53 N -0.12 -1.44 0.28 -1.84 0.00 0.44 -3.04 105.19 99.47 2shk n GLY 53 Ca 0.00 -1.15 -0.05 0.00 0.00 0.00 0.00 46.02 44.83 2shk n GLY 53 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 173.32 174.81 2shk h TRP 54 N -0.25 0.85 -0.49 1.61 4.06 -1.89 -1.42 115.95 118.41 2shk h TRP 54 Ca 0.01 -0.13 0.12 0.00 2.06 0.00 0.00 58.89 60.95 2shk h TRP 54 Cb 0.25 -0.23 -0.02 0.00 -1.00 0.00 0.00 29.16 28.16 2shk h TRP 54 CO 0.00 0.80 0.35 -1.35 -3.56 0.00 0.00 178.44 174.68 2shk h PRO 55 N 0.74 0.11 -0.16 0.49 0.11 -1.98 -0.48 132.00 130.83 2shk h PRO 55 Ca 0.14 -0.01 -0.10 0.00 0.11 0.00 0.00 66.00 66.15 2shk h PRO 55 Cb 0.49 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 31.57 2shk h PRO 55 CO 0.02 0.07 -0.27 0.78 -0.21 0.00 0.00 178.00 178.39 2shk h GLY 56 N 0.11 0.50 0.96 -0.55 0.00 -1.18 -2.84 103.07 100.08 2shk h GLY 56 Ca 0.23 -0.58 -0.02 0.00 0.00 0.00 0.00 47.33 46.96 2shk h GLY 56 CO -0.03 0.52 0.19 -2.75 0.00 0.00 0.00 176.54 174.48 2shk h PHE 57 N 0.08 0.62 -0.87 5.60 3.57 -1.02 -1.48 116.94 123.44 2shk h PHE 57 Ca 0.01 -0.03 0.06 0.00 3.53 0.00 0.00 57.97 61.53 2shk h PHE 57 Cb 0.86 -0.19 -0.06 0.00 2.79 0.00 0.00 35.95 39.35 2shk h PHE 57 CO 0.10 0.51 0.54 0.00 -2.23 0.00 0.00 178.31 177.23 2shk h ARG 58 N 0.54 0.98 -0.59 1.11 2.47 -1.20 -0.04 114.38 117.65 2shk h ARG 58 Ca 0.14 -0.06 -0.03 0.00 -1.26 0.00 0.00 59.98 58.78 2shk h ARG 58 Cb 0.14 -0.22 -0.03 0.00 -1.65 0.00 0.00 29.97 28.21 2shk h ARG 58 CO -0.02 0.65 0.25 0.00 0.56 0.00 0.00 179.97 181.41 2shk h ARG 59 N 1.00 0.87 0.00 0.04 3.08 -1.08 -1.96 114.38 116.34 2shk h ARG 59 Ca 0.37 -0.15 -0.13 0.00 0.07 0.00 0.00 59.98 60.14 2shk h ARG 59 Cb 0.14 -0.15 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 2shk h ARG 59 CO -0.16 0.73 -0.63 0.00 -1.07 0.00 0.00 179.97 178.84 2shk h ARG 60 N 0.81 0.00 -0.41 0.04 3.08 -0.78 -2.83 114.38 114.29 2shk h ARG 60 Ca 0.20 0.00 -0.11 0.00 0.07 0.00 0.00 59.98 60.14 2shk h ARG 60 Cb 0.18 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.21 2shk h ARG 60 CO -0.02 0.63 -0.20 1.49 -1.07 0.00 0.00 179.97 180.80 2shk h GLU 61 N 0.00 0.80 -0.13 0.04 4.81 -0.83 -1.24 114.58 118.03 2shk h GLU 61 Ca -0.01 -0.31 -0.15 0.00 -0.13 0.00 0.00 59.36 58.76 2shk h GLU 61 Cb 1.11 -0.04 -0.01 0.00 0.63 0.00 0.00 28.75 30.44 2shk h GLU 61 CO 0.08 0.93 -0.54 0.77 -0.73 0.00 0.00 179.01 179.52 2shk h SER 62 N 0.70 0.42 -0.22 1.04 0.02 -1.24 -1.72 113.55 112.57 2shk h SER 62 Ca 0.10 -0.22 -0.11 0.00 -0.84 0.00 0.00 61.79 60.72 2shk h SER 62 Cb 0.72 -0.12 -0.00 0.00 0.14 0.00 0.00 62.40 63.13 2shk h SER 62 CO 0.05 0.89 -0.28 -0.33 -1.14 0.00 0.00 176.83 176.02 2shk h GLU 63 N 0.30 0.57 -0.17 3.45 5.08 -1.38 -2.89 114.58 119.54 2shk h GLU 63 Ca 0.01 -0.32 -0.08 0.00 -1.00 0.00 0.00 59.36 57.96 2shk h GLU 63 Cb 1.05 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 2shk h GLU 63 CO 0.09 0.92 -0.26 0.00 -1.00 0.00 0.00 179.01 178.76 2shk h ALA 64 N 0.64 1.24 -0.30 3.43 0.00 -0.89 -1.62 119.26 121.77 2shk h ALA 64 Ca 0.03 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 2shk h ALA 64 Cb 0.85 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 2shk h ALA 64 CO 0.07 0.50 0.11 1.25 0.00 0.00 0.00 179.25 181.18 2shk h LEU 65 N 0.28 0.41 -1.33 0.00 5.85 -1.30 -0.46 115.31 118.75 2shk h LEU 65 Ca 0.04 -0.17 -0.06 0.00 0.84 0.00 0.00 57.88 58.53 2shk h LEU 65 Cb 0.62 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.53 2shk h LEU 65 CO 0.04 0.48 -0.29 -0.61 -0.34 0.00 0.00 178.44 177.72 2shk h GLN 66 N 0.33 0.00 -0.05 1.25 -0.00 -1.28 -2.96 115.11 112.39 2shk h GLN 66 Ca 0.10 0.00 -0.19 0.00 -0.00 0.00 0.00 58.65 58.56 2shk h GLN 66 Cb 0.20 0.00 0.01 0.00 0.00 0.00 0.00 27.48 27.69 2shk h GLN 66 CO -0.01 0.29 -0.70 0.00 0.00 0.00 0.00 178.83 178.41 2shk h ALA 67 N 1.71 0.16 -0.01 3.38 0.00 -0.15 -3.32 119.26 121.03 2shk h ALA 67 Ca -0.00 -0.59 0.00 0.00 0.00 0.00 0.00 54.91 54.32 2shk h ALA 67 Cb 0.65 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.46 2shk h ALA 67 CO 0.04 0.49 -0.16 1.33 0.00 0.00 0.00 179.25 180.94 2shk n VAL 68 N -4.10 0.00 -2.75 0.00 0.24 -0.38 -4.77 118.33 106.57 2shk n VAL 68 Ca -0.09 -0.11 -0.43 0.00 -2.04 0.00 0.00 64.34 61.66 2shk n VAL 68 Cb 0.71 0.19 -0.00 0.00 -1.47 0.00 0.00 33.84 33.27 2shk n VAL 68 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2shk s ALA 69 N -2.42 3.63 0.27 2.33 0.00 -1.12 -4.92 121.76 119.53 2shk s ALA 69 Ca 0.28 -3.12 0.05 0.00 0.00 0.00 0.00 51.96 49.17 2shk s ALA 69 Cb 0.20 -4.41 -0.06 0.00 0.00 0.00 0.00 23.12 18.85 2shk s ALA 69 CO 0.48 -3.06 -0.02 0.95 0.00 0.00 0.00 175.76 174.11 2shk s THR 70 N 3.02 1.37 0.54 0.00 -4.23 -1.26 -4.89 115.64 110.19 2shk s THR 70 Ca 0.49 -2.07 -0.21 0.00 -1.18 0.00 0.00 61.69 58.72 2shk s THR 70 Cb 0.01 -2.49 -0.06 0.00 1.34 0.00 0.00 72.50 71.30 2shk s THR 70 CO 0.04 -0.25 1.21 -2.65 -0.54 0.00 0.00 174.62 172.43 2shk n PRO 71 N -0.56 1.44 -3.63 3.99 -0.02 -1.26 -3.66 135.00 131.31 2shk n PRO 71 Ca -0.05 0.53 -0.26 0.00 -2.02 0.00 0.00 63.50 61.70 2shk n PRO 71 Cb 0.64 -2.39 0.04 0.00 -0.02 0.00 0.00 33.50 31.77 2shk n PRO 71 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 2shk n ASN 72 N -0.69 -4.37 -3.81 2.55 3.02 -0.19 -4.88 115.26 106.89 2shk n ASN 72 Ca 0.11 -0.93 -0.13 0.00 -0.03 0.00 0.00 54.58 53.61 2shk n ASN 72 Cb 0.44 -3.80 -0.12 0.00 -0.61 0.00 0.00 39.78 35.69 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 -5.75 0.21 -0.26 3.52 3.52 -1.24 -1.17 118.95 117.78 2shk s ARG 73 Ca 0.35 0.25 -0.07 0.00 -0.13 0.00 0.00 55.73 56.13 2shk s ARG 73 Cb -0.11 0.10 -0.01 0.00 -1.56 0.00 0.00 34.95 33.37 2shk s ARG 73 CO 0.83 -0.03 0.06 0.08 -0.81 0.00 0.00 175.30 175.44 2shk s VAL 74 N 0.11 4.06 -0.32 7.11 1.01 0.18 -1.62 120.40 130.93 2shk s VAL 74 Ca -0.00 -0.42 -0.11 0.00 0.00 0.00 0.00 61.98 61.45 2shk s VAL 74 Cb -0.01 -2.97 -0.01 0.00 0.00 0.00 0.00 36.38 33.38 2shk s VAL 74 CO 0.00 0.25 0.19 -0.69 0.00 0.00 0.00 175.10 174.84 2shk s VAL 75 N 1.55 4.90 -0.08 2.92 1.01 0.15 -1.09 120.40 129.78 2shk s VAL 75 Ca 0.05 -0.30 -0.19 0.00 0.00 0.00 0.00 61.98 61.54 2shk s VAL 75 Cb -0.16 -3.49 -0.04 0.00 0.00 0.00 0.00 36.38 32.69 2shk s VAL 75 CO 0.02 0.06 0.53 0.00 0.00 0.00 0.00 175.10 175.71 2shk s ALA 76 N 1.66 3.47 0.21 5.51 0.00 0.86 -0.13 121.76 133.34 2shk s ALA 76 Ca 0.05 -0.10 0.08 0.00 0.00 0.00 0.00 51.96 52.00 2shk s ALA 76 Cb -0.17 -2.69 -0.04 0.00 0.00 0.00 0.00 23.12 20.21 2shk s ALA 76 CO 0.08 0.05 -0.02 0.95 0.00 0.00 0.00 175.76 176.82 2shk s THR 77 N 0.38 3.52 0.69 0.00 -4.23 -0.88 -2.08 115.64 113.03 2shk s THR 77 Ca 0.29 -1.65 -0.15 0.00 -1.18 0.00 0.00 61.69 59.00 2shk s THR 77 Cb -0.16 -2.81 0.01 0.00 1.34 0.00 0.00 72.50 70.89 2shk s THR 77 CO 0.13 -0.21 1.13 -0.83 -0.54 0.00 0.00 174.62 174.30 2shk s GLY 78 N -3.19 2.15 0.13 3.99 0.00 -1.26 -4.81 107.32 104.32 2shk s GLY 78 Ca 0.28 0.59 -0.33 0.00 0.00 0.00 0.00 44.72 45.26 2shk s GLY 78 CO 0.18 0.95 1.55 -1.33 0.00 0.00 0.00 173.10 174.46 2shk h GLY 79 N -0.15 -1.02 2.00 0.20 0.00 -1.93 -2.16 103.07 100.01 2shk h GLY 79 Ca -0.47 0.69 0.00 0.00 0.00 0.00 0.00 47.33 47.56 2shk h GLY 79 CO 0.53 -0.16 0.00 -1.33 0.00 0.00 0.00 176.54 175.58 2shk h GLY 80 N -0.48 0.00 -0.95 4.60 0.00 -1.92 -3.29 103.07 101.02 2shk h GLY 80 Ca 0.06 0.00 0.37 0.00 0.00 0.00 0.00 47.33 47.76 2shk h GLY 80 CO -0.52 0.00 0.41 1.98 0.00 0.00 0.00 176.54 178.41 2shk h MET 81 N 0.00 0.03 0.00 4.80 -1.53 -1.76 0.49 114.93 116.96 2shk h MET 81 Ca 0.00 -0.00 0.00 0.00 -3.44 0.00 0.00 59.70 56.26 2shk h MET 81 Cb 0.09 -0.01 0.00 0.00 -0.55 0.00 0.00 31.60 31.13 2shk h MET 81 CO 0.00 0.02 0.00 1.33 0.14 0.00 0.00 176.91 178.40 2shk n VAL 82 N -5.30 0.00 0.10 -5.77 0.24 -1.24 -3.78 118.33 102.58 2shk n VAL 82 Ca 0.34 0.00 -0.04 0.00 -2.04 0.00 0.00 64.34 62.60 2shk n VAL 82 Cb 1.13 -0.46 0.14 0.00 -1.47 0.00 0.00 33.84 33.18 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 0.00 0.19 -9.54 1.34 3.38 -0.30 -3.44 115.31 106.94 2shk h LEU 83 Ca 0.00 -0.11 -0.55 0.00 0.09 0.00 0.00 57.88 57.32 2shk h LEU 83 Cb 0.00 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 40.66 2shk h LEU 83 CO 0.00 0.74 0.14 -0.22 0.09 0.00 0.00 178.44 179.19 2shk s LEU 84 N -7.86 4.45 0.22 1.67 0.20 -1.25 -4.95 118.68 111.16 2shk s LEU 84 Ca -0.03 1.43 -0.07 0.00 0.69 0.00 0.00 54.13 56.15 2shk s LEU 84 Cb 0.12 -3.20 0.18 0.00 -0.43 0.00 0.00 46.19 42.86 2shk s LEU 84 CO 0.79 0.03 1.73 -0.08 -0.29 0.00 0.00 176.35 178.53 2shk h GLU 85 N 5.61 1.06 -0.59 1.98 4.22 -1.92 -1.71 114.58 123.23 2shk h GLU 85 Ca -0.44 -0.26 0.05 0.00 0.08 0.00 0.00 59.36 58.79 2shk h GLU 85 Cb 1.20 -0.14 -0.05 0.00 0.50 0.00 0.00 28.75 30.27 2shk h GLU 85 CO 0.71 0.95 0.32 0.37 -2.18 0.00 0.00 179.01 179.18 2shk h GLN 86 N 1.00 0.59 -0.67 1.92 4.15 -1.96 0.42 115.11 120.56 2shk h GLN 86 Ca 0.20 -0.04 -0.08 0.00 0.77 0.00 0.00 58.65 59.51 2shk h GLN 86 Cb 0.39 -0.13 -0.03 0.00 0.21 0.00 0.00 27.48 27.92 2shk h GLN 86 CO 0.01 0.39 0.12 -0.91 -1.93 0.00 0.00 178.83 176.51 2shk h ASN 87 N 0.61 1.05 -0.07 -0.69 2.35 -1.62 -0.41 115.58 116.79 2shk h ASN 87 Ca 0.26 -0.25 -0.02 0.00 -0.55 0.00 0.00 56.30 55.74 2shk h ASN 87 Cb 0.14 -0.28 -0.00 0.00 0.05 0.00 0.00 38.32 38.23 2shk h ASN 87 CO -0.16 1.03 -0.01 0.03 -1.65 0.00 0.00 177.43 176.67 2shk h ARG 88 N 1.02 0.14 -0.40 0.81 3.08 -0.77 -2.43 114.38 115.82 2shk h ARG 88 Ca 0.20 -0.05 0.04 0.00 0.07 0.00 0.00 59.98 60.24 2shk h ARG 88 Cb 0.42 -0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.43 2shk h ARG 88 CO 0.01 0.46 0.18 0.37 -1.07 0.00 0.00 179.97 179.92 2shk h GLN 89 N -0.19 0.36 -0.21 0.04 5.75 -0.16 -2.54 115.11 118.15 2shk h GLN 89 Ca 0.02 -0.02 0.05 0.00 -0.15 0.00 0.00 58.65 58.55 2shk h GLN 89 Cb 0.41 -0.08 -0.05 0.00 1.07 0.00 0.00 27.48 28.82 2shk h GLN 89 CO 0.01 0.24 -0.10 0.35 -2.65 0.00 0.00 178.83 176.68 2shk h PHE 90 N 0.37 -0.23 0.01 3.99 3.57 -0.93 -1.14 116.94 122.58 2shk h PHE 90 Ca 0.17 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.70 2shk h PHE 90 Cb 0.10 0.13 0.00 0.00 2.79 0.00 0.00 35.95 38.98 2shk h PHE 90 CO -0.11 -0.15 -0.00 0.52 -2.23 0.00 0.00 178.31 176.33 2shk h MET 91 N -0.07 -0.01 0.00 1.11 2.86 -1.19 -2.54 114.93 115.09 2shk h MET 91 Ca 0.11 0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 57.71 2shk h MET 91 Cb 0.24 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.90 2shk h MET 91 CO -0.26 0.23 -0.21 0.00 1.06 0.00 0.00 176.91 177.73 2shk h ARG 92 N -0.25 0.00 -0.36 1.72 3.08 -1.34 -0.62 114.38 116.61 2shk h ARG 92 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 2shk h ARG 92 Cb 0.24 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.29 2shk h ARG 92 CO 0.00 0.21 0.00 0.00 -1.07 0.00 0.00 179.97 179.12 2shk n ALA 93 N -2.26 2.45 0.00 0.04 0.00 -0.44 -4.25 120.51 116.06 2shk n ALA 93 Ca -0.01 -0.76 0.00 0.00 0.00 0.00 0.00 53.44 52.68 2shk n ALA 93 Cb 0.38 -0.99 0.00 0.00 0.00 0.00 0.00 19.45 18.84 2shk n ALA 93 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 2shk n HIS 94 N 0.80 0.00 -2.32 0.00 8.25 -0.99 -5.03 115.22 115.93 2shk n HIS 94 Ca 0.16 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.62 2shk n HIS 94 Cb 0.41 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.52 2shk n HIS 94 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2shk n GLY 95 N 0.79 3.43 3.40 -1.41 0.00 -0.25 -4.30 105.19 106.85 2shk n GLY 95 Ca 0.00 -0.94 -0.32 0.00 0.00 0.00 0.00 46.02 44.76 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 -2.55 2.76 -0.14 2.61 2.01 -0.09 -4.49 115.64 115.75 2shk s THR 96 Ca 0.00 -0.82 -0.01 0.00 0.31 0.00 0.00 61.69 61.17 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 0.57 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.72 2shk s VAL 97 N -0.36 3.44 -0.12 3.82 1.01 -1.26 0.03 120.40 126.96 2shk s VAL 97 Ca 0.03 -0.53 0.01 0.00 0.00 0.00 0.00 61.98 61.49 2shk s VAL 97 Cb -0.12 -2.47 -0.01 0.00 0.00 0.00 0.00 36.38 33.77 2shk s VAL 97 CO 0.02 0.52 -0.15 -0.69 0.00 0.00 0.00 175.10 174.80 2shk s VAL 98 N 0.27 2.93 -0.28 2.92 1.01 0.89 -0.38 120.40 127.74 2shk s VAL 98 Ca -0.06 -0.71 -0.09 0.00 0.00 0.00 0.00 61.98 61.12 2shk s VAL 98 Cb -0.15 -2.21 -0.02 0.00 0.00 0.00 0.00 36.38 34.00 2shk s VAL 98 CO 0.04 0.53 0.12 -0.47 0.00 0.00 0.00 175.10 175.33 2shk s TYR 99 N 0.29 3.15 -0.85 5.22 5.04 0.17 -0.68 117.35 129.69 2shk s TYR 99 Ca -0.11 -0.48 -0.20 0.00 -2.44 0.00 0.00 57.07 53.85 2shk s TYR 99 Cb -0.16 -2.31 0.11 0.00 0.35 0.00 0.00 41.96 39.96 2shk s TYR 99 CO 0.06 -0.40 1.07 -0.51 -1.34 0.00 0.00 175.55 174.43 2shk s LEU 100 N 1.62 4.88 0.31 6.97 1.43 -0.54 -1.76 118.68 131.59 2shk s LEU 100 Ca 0.05 -1.75 -0.21 0.00 -1.03 0.00 0.00 54.13 51.20 2shk s LEU 100 Cb -0.16 -2.40 -0.09 0.00 0.03 0.00 0.00 46.19 43.56 2shk s LEU 100 CO 0.06 -1.17 0.84 0.12 0.23 0.00 0.00 176.35 176.42 2shk s PHE 101 N 3.06 3.54 -0.26 0.29 2.19 -0.28 -4.64 117.98 121.88 2shk s PHE 101 Ca 0.29 1.52 -0.26 0.00 0.33 0.00 0.00 56.93 58.81 2shk s PHE 101 Cb -0.09 -2.74 0.12 0.00 -1.31 0.00 0.00 43.02 39.00 2shk s PHE 101 CO -0.04 0.17 0.99 0.00 1.83 0.00 0.00 175.22 178.17 2shk s ALA 102 N -1.77 -1.95 0.60 11.12 0.00 -1.26 -0.38 121.76 128.13 2shk s ALA 102 Ca 0.51 1.85 -0.18 0.00 0.00 0.00 0.00 51.96 54.13 2shk s ALA 102 Cb -0.14 -1.30 -0.03 0.00 0.00 0.00 0.00 23.12 21.64 2shk s ALA 102 CO 0.20 -0.26 1.20 -2.14 0.00 0.00 0.00 175.76 174.75 2shk s PRO 103 N 0.06 2.95 0.20 0.00 0.02 -1.26 -4.80 135.00 132.18 2shk s PRO 103 Ca 0.02 1.78 -0.11 0.00 0.02 0.00 0.00 61.00 62.72 2shk s PRO 103 Cb -0.04 -1.93 0.25 0.00 0.02 0.00 0.00 34.50 32.79 2shk s PRO 103 CO -0.04 -1.21 1.72 0.00 -0.33 0.00 0.00 177.00 177.14 2shk h ALA 104 N 0.81 0.67 -0.58 -1.55 0.00 -1.94 0.11 119.26 116.78 2shk h ALA 104 Ca -0.50 0.11 0.10 0.00 0.00 0.00 0.00 54.91 54.62 2shk h ALA 104 Cb 1.29 0.13 -0.11 0.00 0.00 0.00 0.00 17.79 19.10 2shk h ALA 104 CO 0.55 -0.28 -0.33 0.93 0.00 0.00 0.00 179.25 180.12 2shk h GLU 105 N 0.29 -0.16 -0.58 0.00 3.07 -1.93 0.34 114.58 115.61 2shk h GLU 105 Ca 0.29 0.01 -0.07 0.00 -0.50 0.00 0.00 59.36 59.08 2shk h GLU 105 Cb 0.39 0.04 -0.02 0.00 -0.84 0.00 0.00 28.75 28.31 2shk h GLU 105 CO -0.35 -0.10 0.07 1.49 -1.40 0.00 0.00 179.01 178.72 2shk h GLU 106 N -0.16 0.95 -0.42 2.33 4.57 -1.66 0.13 114.58 120.32 2shk h GLU 106 Ca 0.23 -0.25 -0.08 0.00 -1.18 0.00 0.00 59.36 58.08 2shk h GLU 106 Cb 0.55 -0.12 -0.02 0.00 -0.16 0.00 0.00 28.75 29.00 2shk h GLU 106 CO -0.67 0.90 -0.07 -0.07 -1.18 0.00 0.00 179.01 177.91 2shk h LEU 107 N 0.89 0.70 -0.07 1.64 3.38 0.22 -2.66 115.31 119.41 2shk h LEU 107 Ca 0.18 -0.19 -0.25 0.00 0.09 0.00 0.00 57.88 57.71 2shk h LEU 107 Cb 0.43 -0.19 0.02 0.00 0.09 0.00 0.00 40.66 41.01 2shk h LEU 107 CO 0.01 0.82 -0.96 0.00 0.09 0.00 0.00 178.44 178.40 2shk h ALA 108 N 1.25 0.21 -0.99 1.53 0.00 -0.15 -3.13 119.26 117.98 2shk h ALA 108 Ca 0.12 -0.67 0.14 0.00 0.00 0.00 0.00 54.91 54.50 2shk h ALA 108 Cb 0.52 0.03 -0.09 0.00 0.00 0.00 0.00 17.79 18.25 2shk h ALA 108 CO 0.03 0.70 0.62 1.37 0.00 0.00 0.00 179.25 181.97 2shk h LEU 109 N 0.41 0.86 -8.48 0.00 -0.00 -0.56 -3.25 115.31 104.28 2shk h LEU 109 Ca -0.10 0.06 -0.53 0.00 -0.00 0.00 0.00 57.88 57.31 2shk h LEU 109 Cb 1.61 -0.11 -0.06 0.00 -0.00 0.00 0.00 40.66 42.11 2shk h LEU 109 CO 0.19 0.42 1.19 -0.13 -0.00 0.00 0.00 178.44 180.11 2shk s ARG 110 N -5.89 3.00 0.00 0.17 0.52 -1.02 -4.36 118.95 111.36 2shk s ARG 110 Ca -0.11 0.33 0.00 0.00 -0.52 0.00 0.00 55.73 55.42 2shk s ARG 110 Cb 0.23 -4.25 0.00 0.00 0.52 0.00 0.00 34.95 31.45 2shk s ARG 110 CO 0.80 -2.32 0.00 1.47 0.02 0.00 0.00 175.30 175.27 2shk n LEU 111 N 10.80 0.00 -1.12 2.53 -0.00 -1.23 -4.86 117.00 123.13 2shk n LEU 111 Ca 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.14 2shk n LEU 111 Cb 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.92 2shk n LEU 111 CO 0.71 0.00 0.28 0.00 -0.00 0.00 0.00 177.39 178.38 2shk n GLN 112 N -0.33 0.48 0.00 1.47 1.13 -1.26 -5.22 117.38 113.65 2shk n GLN 112 Ca 0.00 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.06 2shk n GLN 112 Cb 0.00 -1.26 0.00 0.00 0.11 0.00 0.00 30.24 29.09 2shk n GLN 112 CO 0.00 0.00 0.00 1.47 -1.44 0.00 0.00 177.06 177.09 2shk n LEU 123 N 0.91 0.00 -4.87 1.08 -0.00 -1.26 -5.28 117.00 107.58 2shk n LEU 123 Ca 0.00 0.00 -0.30 0.00 -0.00 0.00 0.00 56.01 55.71 2shk n LEU 123 Cb 0.24 0.00 0.03 0.00 -0.00 0.00 0.00 43.42 43.69 2shk n LEU 123 CO 0.00 0.00 0.74 -0.89 -0.00 0.00 0.00 177.39 177.24 2shk s THR 124 N 0.00 3.99 0.00 1.47 2.01 -1.26 -5.10 115.64 116.74 2shk s THR 124 Ca 0.00 0.64 0.00 0.00 0.31 0.00 0.00 61.69 62.64 2shk s THR 124 Cb 0.00 -3.63 0.00 0.00 0.01 0.00 0.00 72.50 68.88 2shk s THR 124 CO 0.00 -0.84 0.00 0.61 -0.69 0.00 0.00 174.62 173.70 2shk n GLY 125 N -2.86 1.61 7.00 4.40 0.00 -1.26 -5.18 105.19 108.90 2shk n GLY 125 Ca 0.07 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.24 2shk n GLY 125 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 2shk n ARG 126 N -0.11 0.00 -1.59 1.61 1.85 -1.26 -4.41 116.66 112.76 2shk n ARG 126 Ca 0.00 0.00 -0.48 0.00 -1.00 0.00 0.00 57.85 56.37 2shk n ARG 126 Cb 0.00 0.00 -0.05 0.00 -1.05 0.00 0.00 32.46 31.36 2shk n ARG 126 CO 0.00 0.00 0.00 -2.30 -0.01 0.00 0.00 177.63 175.32 2shk n PRO 127 N 0.00 1.75 -0.26 2.89 -0.02 -1.26 -4.86 135.00 133.24 2shk n PRO 127 Ca 0.00 0.57 -0.00 0.00 -2.02 0.00 0.00 63.50 62.04 2shk n PRO 127 Cb 0.00 -2.70 0.03 0.00 -0.02 0.00 0.00 33.50 30.81 2shk n PRO 127 CO 0.00 0.00 0.00 1.51 1.98 0.00 0.00 175.50 178.99 2shk n ILE 128 N 6.37 -0.35 -0.27 4.25 0.00 -1.26 0.89 119.36 128.99 2shk n ILE 128 Ca 0.30 1.57 -0.05 0.00 0.00 0.00 0.00 62.75 64.57 2shk n ILE 128 Cb 0.30 -2.08 0.06 0.00 0.00 0.00 0.00 39.64 37.92 2shk n ILE 128 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2shk h ALA 129 N 0.95 0.95 -0.04 1.51 0.00 -1.89 -1.52 119.26 119.22 2shk h ALA 129 Ca 0.24 -0.09 -0.14 0.00 0.00 0.00 0.00 54.91 54.91 2shk h ALA 129 Cb 0.41 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 2shk h ALA 129 CO -0.67 0.43 -0.63 1.05 0.00 0.00 0.00 179.25 179.43 2shk h GLU 130 N 1.02 0.15 -0.01 0.00 -0.00 0.14 -1.44 114.58 114.44 2shk h GLU 130 Ca 0.27 -0.11 -0.01 0.00 -0.00 0.00 0.00 59.36 59.51 2shk h GLU 130 Cb -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 28.75 28.75 2shk h GLU 130 CO -0.05 0.73 -0.01 1.49 -0.00 0.00 0.00 179.01 181.17 2shk h GLU 131 N 0.11 0.03 -0.19 1.06 4.81 -0.85 -2.81 114.58 116.74 2shk h GLU 131 Ca -0.01 -0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.18 2shk h GLU 131 Cb 1.13 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.50 2shk h GLU 131 CO 0.09 0.54 0.01 0.52 -0.73 0.00 0.00 179.01 179.44 2shk h MET 132 N -0.48 0.27 -0.48 1.92 2.86 -1.25 0.11 114.93 117.88 2shk h MET 132 Ca 0.00 -0.04 -0.06 0.00 -2.06 0.00 0.00 59.70 57.54 2shk h MET 132 Cb 0.53 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.13 2shk h MET 132 CO 0.00 0.29 0.06 1.49 1.06 0.00 0.00 176.91 179.82 2shk h GLU 133 N 0.27 0.81 -0.13 1.72 4.81 -1.22 -1.50 114.58 119.35 2shk h GLU 133 Ca 0.07 -0.22 -0.12 0.00 -0.13 0.00 0.00 59.36 58.95 2shk h GLU 133 Cb 0.18 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.47 2shk h GLU 133 CO 0.00 0.82 -0.40 0.00 -0.73 0.00 0.00 179.01 178.70 2shk h ALA 134 N 0.96 0.22 -0.02 2.92 0.00 -1.09 -0.80 119.26 121.44 2shk h ALA 134 Ca 0.14 -0.46 0.03 0.00 0.00 0.00 0.00 54.91 54.62 2shk h ALA 134 Cb 0.41 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.12 2shk h ALA 134 CO 0.01 0.32 -0.46 0.28 0.00 0.00 0.00 179.25 179.41 2shk h VAL 135 N 0.10 0.10 -0.90 0.00 2.07 -0.75 -1.68 116.25 115.18 2shk h VAL 135 Ca -0.01 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.57 2shk h VAL 135 Cb 1.02 0.10 -0.06 0.00 -1.52 0.00 0.00 31.29 30.83 2shk h VAL 135 CO 0.09 0.00 0.59 -0.07 0.02 0.00 0.00 177.57 178.19 2shk h LEU 136 N -0.60 0.89 -0.71 2.57 3.38 -1.28 0.17 115.31 119.73 2shk h LEU 136 Ca 0.04 0.01 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 2shk h LEU 136 Cb 0.68 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.21 2shk h LEU 136 CO -0.35 0.57 0.34 -0.09 0.09 0.00 0.00 178.44 179.00 2shk h ARG 137 N 1.01 1.03 0.07 1.13 2.43 -0.55 -2.58 114.38 116.92 2shk h ARG 137 Ca 0.39 -0.16 -0.29 0.00 -0.81 0.00 0.00 59.98 59.12 2shk h ARG 137 Cb 0.22 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 29.57 2shk h ARG 137 CO -0.15 0.81 -1.51 0.93 -1.51 0.00 0.00 179.97 178.54 2shk h GLU 138 N 1.00 0.14 0.00 0.20 4.39 -0.75 -3.40 114.58 116.16 2shk h GLU 138 Ca 0.24 -0.25 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2shk h GLU 138 Cb 0.13 0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.87 2shk h GLU 138 CO -0.03 0.95 -0.88 0.54 -1.16 0.00 0.00 179.01 178.43 2shk n ARG 139 N -3.34 0.29 -0.32 2.33 1.74 -0.00 -4.31 116.66 113.05 2shk n ARG 139 Ca -0.15 0.03 0.12 0.00 -0.77 0.00 0.00 57.85 57.08 2shk n ARG 139 Cb 1.03 -1.62 0.30 0.00 -1.02 0.00 0.00 32.46 31.14 2shk n ARG 139 CO 0.00 0.00 0.00 1.49 -1.52 0.00 0.00 177.63 177.60 2shk h GLU 140 N 0.00 0.53 -0.18 5.56 4.57 -1.67 0.16 114.58 123.54 2shk h GLU 140 Ca 0.00 -0.03 -0.08 0.00 -1.18 0.00 0.00 59.36 58.07 2shk h GLU 140 Cb 0.73 -0.12 -0.01 0.00 -0.16 0.00 0.00 28.75 29.19 2shk h GLU 140 CO 0.00 0.35 -0.23 0.00 -1.18 0.00 0.00 179.01 177.95 2shk h ALA 141 N 1.66 1.27 -0.33 2.92 0.00 -1.85 -0.74 119.26 122.18 2shk h ALA 141 Ca 0.55 -0.30 -0.09 0.00 0.00 0.00 0.00 54.91 55.07 2shk h ALA 141 Cb 0.94 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 2shk h ALA 141 CO -0.45 0.49 -0.14 -0.07 0.00 0.00 0.00 179.25 179.08 2shk h LEU 142 N 0.30 0.70 -0.65 0.00 3.38 -1.01 0.12 115.31 118.15 2shk h LEU 142 Ca 0.05 -0.40 -0.00 0.00 0.09 0.00 0.00 57.88 57.62 2shk h LEU 142 Cb 0.58 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.10 2shk h LEU 142 CO 0.04 0.94 0.39 1.88 0.09 0.00 0.00 178.44 181.78 2shk h TYR 143 N 0.45 0.86 -0.52 1.13 0.05 -0.88 -2.32 116.97 115.74 2shk h TYR 143 Ca 0.08 -0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.75 2shk h TYR 143 Cb 0.66 -0.28 -0.02 0.00 1.01 0.00 0.00 36.73 38.10 2shk h TYR 143 CO 0.06 0.58 -0.08 1.96 -1.05 0.00 0.00 178.16 179.63 2shk h GLN 144 N 0.88 0.94 -0.61 4.88 1.08 -1.03 -0.92 115.11 120.34 2shk h GLN 144 Ca 0.23 -0.32 -0.06 0.00 -1.45 0.00 0.00 58.65 57.06 2shk h GLN 144 Cb -0.02 -0.07 -0.02 0.00 -0.05 0.00 0.00 27.48 27.31 2shk h GLN 144 CO -0.04 0.97 0.15 -0.44 -0.95 0.00 0.00 178.83 178.52 2shk h ASP 145 N 0.84 0.92 0.94 1.46 3.32 -0.26 -3.08 116.42 120.57 2shk h ASP 145 Ca 0.14 -0.23 -0.22 0.00 0.02 0.00 0.00 57.03 56.74 2shk h ASP 145 Cb 0.61 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.88 2shk h ASP 145 CO 0.04 0.92 -1.09 1.62 -1.72 0.00 0.00 179.24 179.00 2shk h VAL 146 N 0.89 1.51 -3.68 -1.35 3.04 -1.37 -3.47 116.25 111.82 2shk h VAL 146 Ca 0.19 -3.22 -0.51 0.00 -1.01 0.00 0.00 66.70 62.15 2shk h VAL 146 Cb 0.35 2.74 0.03 0.00 -2.01 0.00 0.00 31.29 32.41 2shk h VAL 146 CO 0.00 0.86 0.55 0.00 -1.01 0.00 0.00 177.57 177.97 2shk s ALA 147 N -2.71 3.45 -0.08 3.17 0.00 -0.36 -4.68 121.76 120.55 2shk s ALA 147 Ca 0.00 1.01 -0.07 0.00 0.00 0.00 0.00 51.96 52.90 2shk s ALA 147 Cb 0.10 -3.40 -0.28 0.00 0.00 0.00 0.00 23.12 19.54 2shk s ALA 147 CO 0.82 -0.36 0.51 0.45 0.00 0.00 0.00 175.76 177.18 2shk h HIS 148 N 4.32 0.54 -4.09 0.00 3.86 -1.03 -3.48 115.15 115.26 2shk h HIS 148 Ca -0.46 -0.39 -0.43 0.00 -1.16 0.00 0.00 60.37 57.92 2shk h HIS 148 Cb 1.22 -0.02 -0.28 0.00 1.06 0.00 0.00 27.41 29.39 2shk h HIS 148 CO 0.60 1.69 -0.79 0.71 0.86 0.00 0.00 177.93 180.99 2shk s TYR 149 N -2.57 1.07 -0.03 2.45 2.02 -0.99 -5.03 117.35 114.26 2shk s TYR 149 Ca -0.18 -0.25 0.05 0.00 -0.37 0.00 0.00 57.07 56.32 2shk s TYR 149 Cb 0.06 -0.67 -0.01 0.00 -0.40 0.00 0.00 41.96 40.94 2shk s TYR 149 CO 0.81 -0.01 -0.18 0.08 -1.57 0.00 0.00 175.55 174.68 2shk s VAL 150 N -0.46 1.47 0.02 0.71 1.01 -1.26 -0.65 120.40 121.23 2shk s VAL 150 Ca 0.03 -0.75 -0.05 0.00 0.00 0.00 0.00 61.98 61.20 2shk s VAL 150 Cb -0.06 -1.25 -0.01 0.00 0.00 0.00 0.00 36.38 35.07 2shk s VAL 150 CO 0.00 0.42 0.09 0.54 0.00 0.00 0.00 175.10 176.15 2shk s VAL 151 N -0.12 0.11 -0.52 2.92 0.11 -0.72 -4.96 120.40 117.22 2shk s VAL 151 Ca -0.00 -0.93 -0.28 0.00 -2.93 0.00 0.00 61.98 57.83 2shk s VAL 151 Cb -0.10 -0.63 0.02 0.00 -1.53 0.00 0.00 36.38 34.13 2shk s VAL 151 CO 0.01 -0.51 1.37 -0.62 -3.33 0.00 0.00 175.10 172.02 2shk s ASP 152 N -1.76 6.25 0.00 3.54 2.15 -1.26 -1.12 116.67 124.46 2shk s ASP 152 Ca -0.10 0.40 0.20 0.00 0.43 0.00 0.00 52.55 53.48 2shk s ASP 152 Cb -0.05 -2.55 0.80 0.00 -0.30 0.00 0.00 42.92 40.83 2shk s ASP 152 CO -0.02 -1.59 1.57 0.00 -0.17 0.00 0.00 175.17 174.96 2shk n ALA 153 N 9.16 2.53 0.19 3.66 0.00 0.49 -3.31 120.51 133.23 2shk n ALA 153 Ca 0.13 -0.45 0.10 0.00 0.00 0.00 0.00 53.44 53.22 2shk n ALA 153 Cb 0.49 -1.12 0.12 0.00 0.00 0.00 0.00 19.45 18.93 2shk n ALA 153 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 2shk h THR 154 N 1.82 0.12 -4.25 0.00 1.35 -1.90 -3.45 112.91 106.61 2shk h THR 154 Ca 0.00 -1.18 -0.52 0.00 -0.55 0.00 0.00 66.41 64.16 2shk h THR 154 Cb 0.40 1.97 0.16 0.00 -1.73 0.00 0.00 68.15 68.95 2shk h THR 154 CO 0.00 0.07 0.31 -1.10 -0.25 0.00 0.00 175.52 174.55 2shk s GLN 155 N -3.20 1.84 0.80 4.72 -0.21 -1.21 -4.99 119.66 117.41 2shk s GLN 155 Ca 0.05 1.50 -0.12 0.00 0.02 0.00 0.00 55.36 56.80 2shk s GLN 155 Cb 0.06 -1.82 0.08 0.00 1.00 0.00 0.00 33.01 32.33 2shk s GLN 155 CO 0.70 -2.01 1.16 -2.14 -2.12 0.00 0.00 175.29 170.88 2shk s PRO 156 N -4.44 1.78 0.19 2.91 0.02 -1.26 -4.78 135.00 129.42 2shk s PRO 156 Ca 0.68 1.57 -0.13 0.00 0.02 0.00 0.00 61.00 63.14 2shk s PRO 156 Cb -0.23 -1.81 0.11 0.00 0.02 0.00 0.00 34.50 32.59 2shk s PRO 156 CO 0.52 -2.07 1.84 -1.35 -0.33 0.00 0.00 177.00 175.61 2shk h PRO 157 N -0.99 0.74 0.00 5.54 0.11 -1.94 -1.21 132.00 134.25 2shk h PRO 157 Ca -0.45 -0.04 -0.05 0.00 0.11 0.00 0.00 66.00 65.57 2shk h PRO 157 Cb 1.27 -0.17 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 2shk h PRO 157 CO 0.47 0.49 -0.22 0.00 -0.21 0.00 0.00 178.00 178.53 2shk h ALA 158 N 1.24 1.28 0.03 -0.75 0.00 -1.97 0.27 119.26 119.36 2shk h ALA 158 Ca 0.23 -0.20 -0.26 0.00 0.00 0.00 0.00 54.91 54.67 2shk h ALA 158 Cb -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 17.79 17.73 2shk h ALA 158 CO -0.07 0.28 -1.07 0.00 0.00 0.00 0.00 179.25 178.39 2shk h ALA 159 N 1.78 0.16 -0.05 0.00 0.00 -1.61 -2.65 119.26 116.88 2shk h ALA 159 Ca -0.00 -0.73 0.01 0.00 0.00 0.00 0.00 54.91 54.19 2shk h ALA 159 Cb 0.52 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 2shk h ALA 159 CO 0.03 0.73 0.01 0.82 0.00 0.00 0.00 179.25 180.84 2shk h ILE 160 N 0.31 0.97 -0.33 0.00 2.04 -0.70 -0.51 117.51 119.30 2shk h ILE 160 Ca -0.13 -0.01 0.07 0.00 1.00 0.00 0.00 64.86 65.79 2shk h ILE 160 Cb 1.73 0.94 -0.06 0.00 -0.74 0.00 0.00 36.82 38.69 2shk h ILE 160 CO 0.20 0.00 -0.10 0.58 0.00 0.00 0.00 178.15 178.84 2shk h VAL 161 N 0.03 0.63 -0.71 1.67 2.07 -1.03 0.14 116.25 119.04 2shk h VAL 161 Ca 0.02 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.62 2shk h VAL 161 Cb 0.02 0.63 -0.06 0.00 -1.52 0.00 0.00 31.29 30.36 2shk h VAL 161 CO -0.03 0.00 0.39 0.00 0.02 0.00 0.00 177.57 177.94 2shk h GLU 163 N 0.68 0.62 -0.48 0.00 4.81 -0.41 -2.08 114.58 117.72 2shk h GLU 163 Ca 0.33 -0.14 -0.10 0.00 -0.13 0.00 0.00 59.36 59.32 2shk h GLU 163 Cb 0.27 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.55 2shk h GLU 163 CO -0.22 0.63 -0.09 -0.07 -0.73 0.00 0.00 179.01 178.53 2shk h LEU 164 N 0.49 0.86 -0.67 1.64 3.38 -0.26 0.89 115.31 121.65 2shk h LEU 164 Ca 0.13 -0.26 -0.04 0.00 0.09 0.00 0.00 57.88 57.80 2shk h LEU 164 Cb 0.28 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.77 2shk h LEU 164 CO -0.00 0.98 0.28 0.24 0.09 0.00 0.00 178.44 180.02 2shk h MET 165 N 0.79 0.99 0.27 1.13 2.86 -0.63 0.17 114.93 120.51 2shk h MET 165 Ca 0.13 -0.17 -0.01 0.00 -2.06 0.00 0.00 59.70 57.59 2shk h MET 165 Cb 0.60 -0.16 0.00 0.00 0.06 0.00 0.00 31.60 32.10 2shk h MET 165 CO 0.04 0.82 -0.13 0.37 1.06 0.00 0.00 176.91 179.07 2shk h GLN 166 N 0.94 -0.35 -0.50 1.72 5.75 -1.11 -0.10 115.11 121.46 2shk h GLN 166 Ca 0.22 0.02 -0.11 0.00 -0.15 0.00 0.00 58.65 58.64 2shk h GLN 166 Cb 0.19 0.08 -0.02 0.00 1.07 0.00 0.00 27.48 28.80 2shk h GLN 166 CO -0.02 -0.08 -0.12 1.79 -2.65 0.00 0.00 178.83 177.75 2shk h THR 167 N -0.61 1.27 0.00 2.39 1.35 -0.65 -2.77 112.91 113.88 2shk h THR 167 Ca -0.04 -1.25 0.00 0.00 -0.55 0.00 0.00 66.41 64.57 2shk h THR 167 Cb 0.44 1.01 0.00 0.00 -1.73 0.00 0.00 68.15 67.86 2shk h THR 167 CO 0.06 0.44 0.00 0.23 -0.25 0.00 0.00 175.52 176.00 2shk n MET 168 N -4.14 0.12 -3.62 4.72 2.81 0.58 -4.93 117.12 112.65 2shk n MET 168 Ca 0.01 0.00 -0.23 0.00 -1.81 0.00 0.00 57.70 55.68 2shk n MET 168 Cb 0.40 -1.50 0.04 0.00 -0.71 0.00 0.00 33.22 31.45 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 -1.44 -3.58 -4.47 0.03 1.74 -0.43 -4.99 116.66 103.52 2shk n ARG 169 Ca 0.09 0.62 -0.29 0.00 -0.77 0.00 0.00 57.85 57.50 2shk n ARG 169 Cb 0.31 -5.03 -0.13 0.00 -1.02 0.00 0.00 32.46 26.59 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 -6.41 2.30 0.00 0.55 1.43 -0.18 -3.20 118.68 113.16 2shk s LEU 170 Ca 0.19 -0.72 0.29 0.00 -1.03 0.00 0.00 54.13 52.85 2shk s LEU 170 Cb -0.05 -1.23 1.20 0.00 0.03 0.00 0.00 46.19 46.14 2shk s LEU 170 CO 0.81 0.19 1.87 -0.81 0.23 0.00 0.00 176.35 178.64 2shk n PRO 171 N 1.05 0.33 0.00 1.29 -0.05 -1.26 -4.58 135.00 131.78 2shk n PRO 171 Ca -0.18 -0.08 0.00 0.00 -0.05 0.00 0.00 63.50 63.19 2shk n PRO 171 Cb 0.53 -1.50 0.00 0.00 -0.05 0.00 0.00 33.50 32.48 2shk n PRO 171 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 175.50 175.45