#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3flj h TYR -3 N 0.00 0.00 -0.51 -1.77 0.05 -2.12 -3.09 116.97 109.52 3flj h TYR -3 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 3flj h TYR -3 Cb 0.00 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.74 3flj h TYR -3 CO 0.00 0.13 0.00 1.19 -1.05 0.00 0.00 178.16 178.43 3flj n PHE -2 N -3.80 1.52 -0.22 4.88 3.72 -1.26 -4.67 117.46 117.64 3flj n PHE -2 Ca -0.02 -0.71 -0.00 0.00 -0.05 0.00 0.00 57.45 56.67 3flj n PHE -2 Cb 0.23 -0.35 0.11 0.00 -0.94 0.00 0.00 39.48 38.53 3flj n PHE -2 CO 0.00 0.00 0.00 1.96 -0.05 0.00 0.00 176.76 178.67 3flj h GLN -1 N 3.41 0.52 -4.97 -1.08 7.50 -2.07 -3.45 115.11 114.97 3flj h GLN -1 Ca 0.00 -0.03 -0.56 0.00 0.50 0.00 0.00 58.65 58.56 3flj h GLN -1 Cb 1.61 -0.12 -0.01 0.00 0.05 0.00 0.00 27.48 29.01 3flj h GLN -1 CO 0.31 0.34 1.99 0.41 -1.50 0.00 0.00 178.83 180.38 3flj n GLY 0 N -1.29 2.30 2.88 3.46 0.00 -1.26 -5.05 105.19 106.23 3flj n GLY 0 Ca 0.09 -1.15 -0.16 0.00 0.00 0.00 0.00 46.02 44.80 3flj n GLY 0 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 3flj s HIS 2 N 6.67 0.39 0.27 1.61 5.65 -1.26 -4.67 115.29 123.95 3flj s HIS 2 Ca 0.59 -0.06 0.01 0.00 0.25 0.00 0.00 55.06 55.85 3flj s HIS 2 Cb 0.08 -0.36 0.57 0.00 -1.18 0.00 0.00 32.58 31.69 3flj s HIS 2 CO 0.09 -0.08 1.78 -1.35 -0.65 0.00 0.00 174.74 174.53 3flj h PRO 3 N 6.72 0.71 -0.89 2.88 0.11 -1.97 -1.69 132.00 137.87 3flj h PRO 3 Ca -0.36 -0.04 0.03 0.00 0.11 0.00 0.00 66.00 65.74 3flj h PRO 3 Cb 1.16 -0.16 -0.05 0.00 0.11 0.00 0.00 31.00 32.06 3flj h PRO 3 CO 0.49 0.47 0.59 1.15 -0.21 0.00 0.00 178.00 180.49 3flj h THR 4 N 0.73 1.18 -0.36 -1.15 2.02 -1.99 -0.41 112.91 112.93 3flj h THR 4 Ca 0.49 -0.39 -0.11 0.00 0.77 0.00 0.00 66.41 67.17 3flj h THR 4 Cb 0.66 -0.07 -0.01 0.00 -1.74 0.00 0.00 68.15 66.99 3flj h THR 4 CO -0.34 0.21 -0.20 0.40 0.37 0.00 0.00 175.52 175.96 3flj h ILE 5 N 1.14 1.29 -0.17 3.11 1.08 -1.69 -3.13 117.51 119.14 3flj h ILE 5 Ca 0.34 -1.34 0.00 0.00 -0.39 0.00 0.00 64.86 63.48 3flj h ILE 5 Cb -0.03 1.37 -0.01 0.00 -3.07 0.00 0.00 36.82 35.08 3flj h ILE 5 CO -0.09 0.44 0.11 0.00 -0.69 0.00 0.00 178.15 177.91 3flj h ALA 6 N 0.78 0.22 0.00 1.87 0.00 -1.17 -2.99 119.26 117.97 3flj h ALA 6 Ca 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.96 3flj h ALA 6 Cb 0.75 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.47 3flj h ALA 6 CO 0.06 -0.29 0.00 0.54 0.00 0.00 0.00 179.25 179.56 3flj n ARG 7 N -4.96 0.08 0.00 0.00 1.74 -0.18 -3.65 116.66 109.69 3flj n ARG 7 Ca -0.04 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.04 3flj n ARG 7 Cb 0.04 -1.44 0.00 0.00 -1.02 0.00 0.00 32.46 30.04 3flj n ARG 7 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 3flj n GLN 9 N 0.94 0.00 0.28 5.56 6.02 -1.13 -2.65 117.38 126.39 3flj n GLN 9 Ca 0.00 0.00 0.15 0.00 -0.01 0.00 0.00 57.00 57.14 3flj n GLN 9 Cb 0.04 0.00 0.81 0.00 1.02 0.00 0.00 30.24 32.11 3flj n GLN 9 CO 0.00 0.00 0.00 1.05 -1.01 0.00 0.00 177.06 177.10 3flj h GLU 10 N 0.00 0.00 0.00 -1.09 4.11 -1.89 -3.31 114.58 112.40 3flj h GLU 10 Ca 0.00 0.00 -0.40 0.00 0.07 0.00 0.00 59.36 59.03 3flj h GLU 10 Cb 0.00 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.19 3flj h GLU 10 CO 0.00 0.08 -2.40 0.28 0.07 0.00 0.00 179.01 177.04 3flj n VAL 11 N -3.49 1.39 -0.34 -1.06 0.31 -1.09 -4.39 118.33 109.67 3flj n VAL 11 Ca -0.02 -0.44 -0.03 0.00 -0.01 0.00 0.00 64.34 63.84 3flj n VAL 11 Cb 0.21 -1.60 0.10 0.00 -0.91 0.00 0.00 33.84 31.64 3flj n VAL 11 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 3flj h VAL 12 N -0.46 1.26 0.08 2.52 2.07 -1.83 -2.76 116.25 117.13 3flj h VAL 12 Ca -0.59 -0.61 0.02 0.00 0.82 0.00 0.00 66.70 66.34 3flj h VAL 12 Cb 1.70 -0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 31.42 3flj h VAL 12 CO -0.24 0.28 -0.39 0.00 0.02 0.00 0.00 177.57 177.25 3flj h ALA 13 N 1.30 -0.65 0.00 1.67 0.00 -1.81 -2.71 119.26 117.05 3flj h ALA 13 Ca 0.32 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 3flj h ALA 13 Cb -0.01 0.66 -0.00 0.00 0.00 0.00 0.00 17.79 18.44 3flj h ALA 13 CO -0.06 -0.94 -0.03 0.87 0.00 0.00 0.00 179.25 179.10 3flj h LYS 14 N -0.59 0.00 -2.98 0.00 1.57 -1.74 -3.46 116.57 109.36 3flj h LYS 14 Ca 0.03 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.48 3flj h LYS 14 Cb 0.64 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.96 3flj h LYS 14 CO -0.25 0.03 -0.46 0.41 -0.57 0.00 0.00 179.45 178.61 3flj n GLY 15 N -0.99 -0.31 3.54 3.86 0.00 -1.02 -4.83 105.19 105.43 3flj n GLY 15 Ca -0.02 -0.12 -0.43 0.00 0.00 0.00 0.00 46.02 45.45 3flj n GLY 15 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3flj s ASP 16 N -2.47 6.39 0.19 1.61 -1.08 -1.24 -4.54 116.67 115.53 3flj s ASP 16 Ca 0.11 -0.16 -0.12 0.00 -0.52 0.00 0.00 52.55 51.85 3flj s ASP 16 Cb -0.05 -2.48 0.18 0.00 -1.46 0.00 0.00 42.92 39.11 3flj s ASP 16 CO 0.13 -1.32 1.78 -0.08 0.52 0.00 0.00 175.17 176.21 3flj h GLU 17 N 9.39 0.48 -0.88 4.34 4.81 -1.92 -1.93 114.58 128.87 3flj h GLU 17 Ca -0.26 -0.03 0.03 0.00 -0.13 0.00 0.00 59.36 58.97 3flj h GLU 17 Cb 1.07 -0.11 -0.05 0.00 0.63 0.00 0.00 28.75 30.29 3flj h GLU 17 CO 1.12 0.32 0.57 0.66 -0.73 0.00 0.00 179.01 180.96 3flj h SER 18 N 0.50 0.97 0.60 1.04 4.64 -1.92 -2.04 113.55 117.34 3flj h SER 18 Ca 0.25 -0.01 -0.15 0.00 -0.47 0.00 0.00 61.79 61.40 3flj h SER 18 Cb 0.19 -0.23 -0.02 0.00 -0.31 0.00 0.00 62.40 62.04 3flj h SER 18 CO -0.19 0.68 -0.71 -0.07 -0.87 0.00 0.00 176.83 175.67 3flj h LEU 19 N 1.13 0.10 -0.36 5.97 3.38 -1.88 -3.24 115.31 120.42 3flj h LEU 19 Ca 0.34 -0.07 -0.07 0.00 0.09 0.00 0.00 57.88 58.17 3flj h LEU 19 Cb -0.04 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 3flj h LEU 19 CO -0.10 0.77 -0.06 0.40 0.09 0.00 0.00 178.44 179.54 3flj h ILE 20 N 0.06 1.27 -0.91 1.22 2.04 -1.06 -3.33 117.51 116.80 3flj h ILE 20 Ca -0.01 -1.10 0.16 0.00 1.00 0.00 0.00 64.86 64.91 3flj h ILE 20 Cb 1.25 1.26 -0.16 0.00 -0.74 0.00 0.00 36.82 38.43 3flj h ILE 20 CO 0.10 0.36 -0.30 0.45 0.00 0.00 0.00 178.15 178.76 3flj h HIS 21 N 0.47 -0.77 0.00 1.37 3.86 -1.40 -1.92 115.15 116.76 3flj h HIS 21 Ca 0.09 0.09 -0.00 0.00 -1.16 0.00 0.00 60.37 59.39 3flj h HIS 21 Cb 0.55 0.48 -0.00 0.00 1.06 0.00 0.00 27.41 29.50 3flj h HIS 21 CO 0.05 -0.40 -0.02 0.00 0.86 0.00 0.00 177.93 178.42 3flj h ALA 22 N 1.60 1.30 -0.00 2.45 0.00 -1.70 -2.48 119.26 120.43 3flj h ALA 22 Ca 0.38 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.28 3flj h ALA 22 Cb 0.63 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.42 3flj h ALA 22 CO -0.93 0.02 -0.31 1.28 0.00 0.00 0.00 179.25 179.31 3flj n LEU 23 N -3.53 0.64 -4.88 0.00 4.77 -0.72 -4.94 117.00 108.33 3flj n LEU 23 Ca -0.03 -0.05 -0.37 0.00 -0.03 0.00 0.00 56.01 55.53 3flj n LEU 23 Cb 0.11 -0.22 -0.06 0.00 -2.33 0.00 0.00 43.42 40.92 3flj n LEU 23 CO 0.25 0.13 -0.16 -0.76 -1.33 0.00 0.00 177.39 175.53 3flj s LEU 24 N -2.74 4.39 0.61 2.23 1.43 -0.93 -0.12 118.68 123.53 3flj s LEU 24 Ca 0.19 0.49 -0.18 0.00 -1.03 0.00 0.00 54.13 53.60 3flj s LEU 24 Cb 0.19 -2.09 -0.03 0.00 0.03 0.00 0.00 46.19 44.29 3flj s LEU 24 CO 0.59 0.40 1.17 0.00 0.23 0.00 0.00 176.35 178.74 3flj s ALA 25 N -1.01 2.52 0.28 4.21 0.00 0.29 -4.75 121.76 123.30 3flj s ALA 25 Ca 0.15 0.87 0.02 0.00 0.00 0.00 0.00 51.96 53.01 3flj s ALA 25 Cb -0.12 -3.41 0.68 0.00 0.00 0.00 0.00 23.12 20.27 3flj s ALA 25 CO 0.04 -1.16 1.71 1.05 0.00 0.00 0.00 175.76 177.40 3flj h GLU 26 N 0.70 0.41 -0.71 0.00 4.11 -1.96 -1.57 114.58 115.57 3flj h GLU 26 Ca -0.49 -0.02 -0.43 0.00 0.07 0.00 0.00 59.36 58.48 3flj h GLU 26 Cb 1.28 -0.09 -0.25 0.00 0.50 0.00 0.00 28.75 30.19 3flj h GLU 26 CO 0.55 0.27 0.19 -0.40 0.07 0.00 0.00 179.01 179.70 3flj n ASP 27 N -5.02 4.35 -4.68 3.06 5.75 -1.26 -2.19 116.55 116.55 3flj n ASP 27 Ca 0.21 -3.75 -0.43 0.00 -0.01 0.00 0.00 54.79 50.81 3flj n ASP 27 Cb 0.61 -0.72 -0.01 0.00 -1.03 0.00 0.00 41.12 39.97 3flj n ASP 27 CO 0.00 0.00 0.00 0.55 -0.11 0.00 0.00 177.20 177.64 3flj n VAL 28 N -1.02 2.02 -3.84 2.12 3.14 -0.59 -4.51 118.33 115.65 3flj n VAL 28 Ca 0.48 -0.50 -0.36 0.00 -2.96 0.00 0.00 64.34 61.00 3flj n VAL 28 Cb 1.09 -1.48 -0.13 0.00 -1.06 0.00 0.00 33.84 32.25 3flj n VAL 28 CO 0.00 0.00 0.00 -0.13 -6.46 0.00 0.00 176.83 170.24 3flj s ARG 29 N -1.85 3.51 0.42 1.45 0.52 -0.54 -1.19 118.95 121.27 3flj s ARG 29 Ca 0.56 -0.55 0.03 0.00 -0.52 0.00 0.00 55.73 55.25 3flj s ARG 29 Cb -0.59 -3.15 0.03 0.00 0.52 0.00 0.00 34.95 31.76 3flj s ARG 29 CO 0.62 -0.19 0.29 0.34 0.02 0.00 0.00 175.30 176.37 3flj n PHE 30 N 4.84 -0.65 -3.98 -0.53 7.35 0.67 -1.16 117.46 124.00 3flj n PHE 30 Ca -0.17 -1.79 -0.10 0.00 -0.76 0.00 0.00 57.45 54.63 3flj n PHE 30 Cb 0.51 -0.34 -0.07 0.00 0.35 0.00 0.00 39.48 39.94 3flj n PHE 30 CO 0.00 0.00 0.00 -1.25 -0.76 0.00 0.00 176.76 174.75 3flj s PRO 32 N -3.70 1.22 0.18 -7.13 0.04 -1.26 -0.70 135.00 123.66 3flj s PRO 32 Ca 0.22 -1.22 0.25 0.00 0.04 0.00 0.00 61.00 60.30 3flj s PRO 32 Cb -0.02 0.39 0.90 0.00 0.04 0.00 0.00 34.50 35.81 3flj s PRO 32 CO 0.14 -0.46 1.77 -0.35 0.04 0.00 0.00 177.00 178.14 3flj n PRO 33 N -0.25 0.20 0.00 0.56 -0.04 -1.12 -4.30 135.00 130.06 3flj n PRO 33 Ca -0.06 0.23 0.00 0.00 -0.04 0.00 0.00 63.50 63.64 3flj n PRO 33 Cb 0.63 -1.77 0.00 0.00 -0.04 0.00 0.00 33.50 32.32 3flj n PRO 33 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 3flj n THR 34 N -2.13 0.00 -3.90 0.52 -2.24 -1.26 -4.95 114.28 100.32 3flj n THR 34 Ca 0.05 0.42 -0.29 0.00 -2.27 0.00 0.00 64.05 61.96 3flj n THR 34 Cb 0.36 -1.20 -0.04 0.00 -2.10 0.00 0.00 70.33 67.35 3flj n THR 34 CO 0.00 0.00 0.00 -0.31 -0.57 0.00 0.00 175.07 174.19 3flj s TYR 35 N -0.84 3.51 -1.36 4.78 2.02 -1.26 -5.01 117.35 119.19 3flj s TYR 35 Ca 0.00 0.23 -0.10 0.00 -0.37 0.00 0.00 57.07 56.84 3flj s TYR 35 Cb 0.00 -1.75 0.11 0.00 -0.40 0.00 0.00 41.96 39.92 3flj s TYR 35 CO 0.00 0.55 2.13 0.98 -1.57 0.00 0.00 175.55 177.64 3flj n TYR 36 N -0.01 2.96 -4.29 2.71 9.36 -1.26 -4.41 117.16 122.22 3flj n TYR 36 Ca -0.05 -2.86 -0.17 0.00 3.32 0.00 0.00 57.90 58.14 3flj n TYR 36 Cb 0.52 -2.11 -0.09 0.00 -0.63 0.00 0.00 39.34 37.03 3flj n TYR 36 CO 0.00 0.00 0.00 0.15 0.22 0.00 0.00 176.86 177.23 3flj s LYS 37 N 0.88 1.52 -0.04 2.98 -0.14 -1.26 -5.10 119.74 118.59 3flj s LYS 37 Ca 0.46 -1.86 0.00 0.00 -1.36 0.00 0.00 55.97 53.22 3flj s LYS 37 Cb 0.13 0.10 0.02 0.00 -1.68 0.00 0.00 37.83 36.40 3flj s LYS 37 CO -0.04 -0.48 -0.02 0.99 -0.76 0.00 0.00 175.35 175.04 3flj s THR 38 N -3.72 0.37 -0.17 2.17 2.01 0.79 -4.26 115.64 112.82 3flj s THR 38 Ca 0.38 -0.00 -0.15 0.00 0.31 0.00 0.00 61.69 62.23 3flj s THR 38 Cb 0.05 -0.44 -0.04 0.00 0.01 0.00 0.00 72.50 72.08 3flj s THR 38 CO 0.18 0.20 0.34 0.26 -0.69 0.00 0.00 174.62 174.92 3flj s TRP 39 N 1.12 3.44 -0.09 4.92 0.52 0.12 -0.83 118.94 128.14 3flj s TRP 39 Ca -0.08 0.63 0.04 0.00 0.02 0.00 0.00 56.10 56.71 3flj s TRP 39 Cb -0.14 -2.42 -0.01 0.00 -1.15 0.00 0.00 33.47 29.76 3flj s TRP 39 CO -0.01 0.15 -0.23 0.99 0.02 0.00 0.00 176.95 177.86 3flj s THR 40 N 0.76 2.15 0.00 2.01 2.01 -0.35 -0.24 115.64 121.98 3flj s THR 40 Ca 0.18 -1.01 0.00 0.00 0.31 0.00 0.00 61.69 61.18 3flj s THR 40 Cb -0.14 -1.81 0.00 0.00 0.01 0.00 0.00 72.50 70.56 3flj s THR 40 CO 0.06 0.56 0.00 0.61 -0.69 0.00 0.00 174.62 175.16 3flj n GLY 41 N 3.29 3.24 0.20 4.40 0.00 -0.34 -4.77 105.19 111.22 3flj n GLY 41 Ca -0.18 -1.49 -0.02 0.00 0.00 0.00 0.00 46.02 44.32 3flj n GLY 41 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3flj h ARG 42 N 0.00 0.28 0.73 1.61 2.43 -1.57 -1.18 114.38 116.69 3flj h ARG 42 Ca 0.00 -0.02 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 3flj h ARG 42 Cb 0.00 -0.06 0.01 0.00 -0.42 0.00 0.00 29.97 29.49 3flj h ARG 42 CO 0.00 0.19 -0.35 -0.44 -1.51 0.00 0.00 179.97 177.86 3flj h ASP 43 N 0.29 -0.84 -0.62 -3.80 5.19 -1.92 -1.38 116.42 113.34 3flj h ASP 43 Ca 0.25 0.01 -0.03 0.00 -0.62 0.00 0.00 57.03 56.64 3flj h ASP 43 Cb 0.31 0.22 -0.03 0.00 0.18 0.00 0.00 39.33 40.01 3flj h ASP 43 CO -0.30 -0.52 0.28 1.55 -3.12 0.00 0.00 179.24 177.13 3flj h PRO 44 N -1.12 0.94 -0.41 3.56 0.13 -1.85 -2.81 132.00 130.43 3flj h PRO 44 Ca -0.10 -0.14 -0.05 0.00 -0.87 0.00 0.00 66.00 64.84 3flj h PRO 44 Cb 0.78 -0.17 -0.02 0.00 0.13 0.00 0.00 31.00 31.73 3flj h PRO 44 CO 0.17 0.75 0.06 0.28 -0.23 0.00 0.00 178.00 179.02 3flj h VAL 45 N 0.93 1.25 -0.86 1.56 2.07 -1.23 -1.22 116.25 118.74 3flj h VAL 45 Ca 0.22 -0.90 0.01 0.00 0.82 0.00 0.00 66.70 66.86 3flj h VAL 45 Cb 0.15 1.03 -0.04 0.00 -1.52 0.00 0.00 31.29 30.91 3flj h VAL 45 CO -0.02 0.31 0.57 0.00 0.02 0.00 0.00 177.57 178.45 3flj h ALA 46 N 0.92 1.10 -0.45 1.67 0.00 -1.23 0.02 119.26 121.29 3flj h ALA 46 Ca 0.12 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 3flj h ALA 46 Cb 0.39 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 3flj h ALA 46 CO 0.01 0.49 0.21 0.00 0.00 0.00 0.00 179.25 179.97 3flj h ALA 47 N 1.32 0.58 -0.17 0.00 0.00 -1.30 -0.57 119.26 119.12 3flj h ALA 47 Ca 0.32 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.10 3flj h ALA 47 Cb -0.13 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 3flj h ALA 47 CO -0.07 0.15 0.07 0.28 0.00 0.00 0.00 179.25 179.68 3flj h VAL 48 N 0.59 1.16 -0.63 0.00 2.07 -0.88 -2.35 116.25 116.21 3flj h VAL 48 Ca 0.16 -0.47 -0.02 0.00 0.82 0.00 0.00 66.70 67.18 3flj h VAL 48 Cb 0.13 1.15 -0.03 0.00 -1.52 0.00 0.00 31.29 31.02 3flj h VAL 48 CO -0.02 0.15 0.30 -0.07 0.02 0.00 0.00 177.57 177.95 3flj h LEU 49 N 0.13 0.80 -0.50 2.57 3.38 -0.91 -1.15 115.31 119.64 3flj h LEU 49 Ca 0.06 -0.08 0.04 0.00 0.09 0.00 0.00 57.88 57.99 3flj h LEU 49 Cb 0.17 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.67 3flj h LEU 49 CO -0.00 0.68 0.25 1.23 0.09 0.00 0.00 178.44 180.68 3flj h GLY 50 N 0.97 0.69 1.05 0.83 0.00 -0.96 -1.29 103.07 104.37 3flj h GLY 50 Ca 0.22 -0.17 -0.08 0.00 0.00 0.00 0.00 47.33 47.30 3flj h GLY 50 CO -0.03 0.10 0.07 0.45 0.00 0.00 0.00 176.54 177.14 3flj h HIS 51 N 0.48 1.10 -0.31 5.60 3.86 -0.84 -2.29 115.15 122.75 3flj h HIS 51 Ca 0.22 -0.16 0.00 0.00 -1.16 0.00 0.00 60.37 59.26 3flj h HIS 51 Cb 0.13 -0.30 -0.02 0.00 1.06 0.00 0.00 27.41 28.29 3flj h HIS 51 CO -0.11 0.95 0.19 0.28 0.86 0.00 0.00 177.93 180.11 3flj h VAL 52 N 0.93 1.10 -0.80 2.45 2.07 -1.00 -1.67 116.25 119.33 3flj h VAL 52 Ca 0.18 -0.20 0.06 0.00 0.82 0.00 0.00 66.70 67.56 3flj h VAL 52 Cb 0.47 0.68 -0.05 0.00 -1.52 0.00 0.00 31.29 30.86 3flj h VAL 52 CO 0.02 0.09 0.53 1.23 0.02 0.00 0.00 177.57 179.46 3flj h GLY 53 N 0.41 1.11 0.96 2.17 0.00 -1.17 -1.65 103.07 104.91 3flj h GLY 53 Ca 0.11 -0.35 -0.08 0.00 0.00 0.00 0.00 47.33 47.01 3flj h GLY 53 CO -0.02 0.26 -0.06 1.46 0.00 0.00 0.00 176.54 178.18 3flj h GLN 54 N 0.88 0.74 -0.20 4.80 1.08 -1.09 -3.26 115.11 118.05 3flj h GLN 54 Ca 0.34 -0.27 -0.01 0.00 -1.45 0.00 0.00 58.65 57.26 3flj h GLN 54 Cb 0.22 -0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.59 3flj h GLN 54 CO -0.12 0.86 0.08 0.28 -0.95 0.00 0.00 178.83 178.98 3flj h VAL 55 N 0.55 1.16 -4.01 -0.54 2.07 -0.84 -3.44 116.25 111.20 3flj h VAL 55 Ca 0.10 -0.48 -0.52 0.00 0.82 0.00 0.00 66.70 66.62 3flj h VAL 55 Cb 0.57 1.11 0.08 0.00 -1.52 0.00 0.00 31.29 31.53 3flj h VAL 55 CO 0.03 0.16 0.51 -0.36 0.02 0.00 0.00 177.57 177.93 3flj s PHE 56 N -5.56 2.77 0.14 1.57 0.08 -0.66 -4.57 117.98 111.75 3flj s PHE 56 Ca -0.14 1.50 0.04 0.00 0.12 0.00 0.00 56.93 58.46 3flj s PHE 56 Cb 0.07 -3.47 -0.04 0.00 -0.57 0.00 0.00 43.02 39.01 3flj s PHE 56 CO 0.71 -1.77 -0.10 -1.54 -0.10 0.00 0.00 175.22 172.42 3flj s SER 57 N -1.25 1.70 -1.54 1.36 1.04 -0.57 -4.85 113.70 109.58 3flj s SER 57 Ca 0.65 -1.00 -0.14 0.00 0.48 0.00 0.00 55.95 55.93 3flj s SER 57 Cb -0.31 0.00 0.09 0.00 0.10 0.00 0.00 66.02 65.90 3flj s SER 57 CO 0.38 -0.34 0.98 -0.62 0.98 0.00 0.00 173.24 174.62 3flj n GLU 58 N -0.13 -5.45 -2.73 4.02 1.02 -1.26 -0.67 120.64 115.44 3flj n GLU 58 Ca -0.11 0.59 -0.41 0.00 -0.02 0.00 0.00 57.16 57.21 3flj n GLU 58 Cb 0.60 -5.48 -0.05 0.00 -0.02 0.00 0.00 31.44 26.50 3flj n GLU 58 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 3flj s PHE 59 N -3.29 3.84 -0.16 -0.32 2.19 -1.26 -4.24 117.98 114.73 3flj s PHE 59 Ca 0.67 1.82 -0.28 0.00 0.33 0.00 0.00 56.93 59.47 3flj s PHE 59 Cb -0.34 -3.05 0.07 0.00 -1.31 0.00 0.00 43.02 38.39 3flj s PHE 59 CO 0.83 0.23 0.70 -0.98 1.83 0.00 0.00 175.22 177.82 3flj s ARG 60 N -0.21 0.94 0.41 10.12 3.03 -0.72 -5.02 118.95 127.49 3flj s ARG 60 Ca 0.46 0.64 -0.23 0.00 2.03 0.00 0.00 55.73 58.63 3flj s ARG 60 Cb -0.24 0.45 -0.09 0.00 -1.03 0.00 0.00 34.95 34.04 3flj s ARG 60 CO 0.30 -0.21 1.01 0.71 -1.13 0.00 0.00 175.30 175.99 3flj s TYR 61 N -0.37 3.30 -0.15 5.89 2.02 -1.26 -1.34 117.35 125.44 3flj s TYR 61 Ca -0.05 1.65 -0.10 0.00 -0.37 0.00 0.00 57.07 58.20 3flj s TYR 61 Cb -0.03 -3.03 -0.07 0.00 -0.40 0.00 0.00 41.96 38.44 3flj s TYR 61 CO 0.05 -0.42 -0.23 0.54 -1.57 0.00 0.00 175.55 173.92 3flj n ARG 62 N -0.24 0.37 -4.35 -0.62 1.74 0.10 -4.89 116.66 108.77 3flj n ARG 62 Ca 0.06 0.16 -0.19 0.00 -0.77 0.00 0.00 57.85 57.10 3flj n ARG 62 Cb 0.51 -1.13 -0.15 0.00 -1.02 0.00 0.00 32.46 30.67 3flj n ARG 62 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 3flj s ARG 63 N -2.40 0.82 0.17 5.56 0.52 -1.15 -5.02 118.95 117.45 3flj s ARG 63 Ca -0.23 -0.29 0.08 0.00 -0.52 0.00 0.00 55.73 54.77 3flj s ARG 63 Cb 0.08 -0.78 -0.04 0.00 0.52 0.00 0.00 34.95 34.72 3flj s ARG 63 CO 0.30 0.14 -0.08 0.42 0.02 0.00 0.00 175.30 176.10 3flj s ILE 64 N 0.05 3.33 0.00 1.52 -1.09 -1.26 -0.56 121.20 123.19 3flj s ILE 64 Ca -0.01 -1.54 0.00 0.00 -2.23 0.00 0.00 60.65 56.87 3flj s ILE 64 Cb -0.06 -2.64 0.00 0.00 -1.58 0.00 0.00 42.46 38.18 3flj s ILE 64 CO 0.00 -0.07 0.00 0.61 -1.23 0.00 0.00 174.94 174.25 3flj n GLY 66 N 0.13 -1.85 3.59 6.18 0.00 -1.26 -5.01 105.19 106.96 3flj n GLY 66 Ca -0.11 -1.75 -0.10 0.00 0.00 0.00 0.00 46.02 44.06 3flj n GLY 66 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3flj s GLU 67 N 0.00 0.58 5.57 1.61 2.12 -0.72 -5.01 118.70 122.85 3flj s GLU 67 Ca 0.00 0.22 0.00 0.00 0.36 0.00 0.00 54.97 55.55 3flj s GLU 67 Cb 0.00 0.28 0.00 0.00 0.26 0.00 0.00 34.13 34.67 3flj s GLU 67 CO 0.00 -0.17 0.00 0.41 -0.54 0.00 0.00 175.26 174.96 3flj n GLY 68 N 0.97 1.15 0.38 -1.50 0.00 -1.26 -2.16 105.19 102.77 3flj n GLY 68 Ca -0.11 0.39 0.08 0.00 0.00 0.00 0.00 46.02 46.38 3flj n GLY 68 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3flj n LYS 69 N 0.00 1.61 -4.00 1.61 5.02 -1.26 -4.86 118.16 116.28 3flj n LYS 69 Ca 0.00 -0.83 -0.34 0.00 -2.02 0.00 0.00 58.31 55.12 3flj n LYS 69 Cb 0.00 -1.30 -0.15 0.00 -0.02 0.00 0.00 35.03 33.56 3flj n LYS 69 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3flj s ASP 70 N -1.98 4.06 0.04 4.39 1.01 -0.92 -0.48 116.67 122.79 3flj s ASP 70 Ca 0.14 -0.81 0.01 0.00 0.71 0.00 0.00 52.55 52.60 3flj s ASP 70 Cb 0.14 -1.62 -0.02 0.00 1.01 0.00 0.00 42.92 42.42 3flj s ASP 70 CO 0.43 -0.09 -0.06 0.26 0.21 0.00 0.00 175.17 175.92 3flj s TRP 71 N 1.32 0.55 -0.20 4.23 0.52 -0.42 -1.76 118.94 123.17 3flj s TRP 71 Ca 0.01 -0.54 -0.02 0.00 0.02 0.00 0.00 56.10 55.57 3flj s TRP 71 Cb -0.16 -0.34 0.06 0.00 -1.15 0.00 0.00 33.47 31.88 3flj s TRP 71 CO -0.06 -0.13 0.01 0.00 0.02 0.00 0.00 176.95 176.79 3flj s ALA 72 N -1.56 1.22 -0.43 0.98 0.00 -1.26 -1.00 121.76 119.71 3flj s ALA 72 Ca -0.11 -0.83 -0.11 0.00 0.00 0.00 0.00 51.96 50.92 3flj s ALA 72 Cb -0.09 -1.22 0.07 0.00 0.00 0.00 0.00 23.12 21.88 3flj s ALA 72 CO -0.01 -1.14 0.29 -0.51 0.00 0.00 0.00 175.76 174.40 3flj s LEU 73 N 1.75 5.21 0.04 0.00 1.02 -0.56 -4.44 118.68 121.71 3flj s LEU 73 Ca -0.02 -1.37 -0.28 0.00 0.02 0.00 0.00 54.13 52.48 3flj s LEU 73 Cb -0.17 -2.05 -0.04 0.00 0.02 0.00 0.00 46.19 43.94 3flj s LEU 73 CO -0.07 -0.54 0.90 -0.70 0.02 0.00 0.00 176.35 175.96 3flj s GLU 74 N 1.51 4.58 0.15 1.70 2.12 0.28 -1.05 118.70 127.99 3flj s GLU 74 Ca 0.03 1.31 0.02 0.00 0.36 0.00 0.00 54.97 56.69 3flj s GLU 74 Cb -0.23 -3.41 -0.04 0.00 0.26 0.00 0.00 34.13 30.71 3flj s GLU 74 CO 0.04 0.12 -0.04 -0.59 -0.54 0.00 0.00 175.26 174.25 3flj s PHE 75 N 0.44 1.15 0.03 5.30 -0.12 0.13 0.02 117.98 124.93 3flj s PHE 75 Ca 0.46 -0.94 0.05 0.00 -0.05 0.00 0.00 56.93 56.45 3flj s PHE 75 Cb -0.21 -0.64 -0.02 0.00 -0.63 0.00 0.00 43.02 41.51 3flj s PHE 75 CO 0.27 -0.13 -0.15 -1.14 -0.05 0.00 0.00 175.22 174.02 3flj s GLN 76 N -3.86 1.00 0.16 1.99 0.74 -0.45 -1.17 119.66 118.08 3flj s GLN 76 Ca 0.19 -0.74 -0.10 0.00 0.05 0.00 0.00 55.36 54.77 3flj s GLN 76 Cb 0.05 -1.02 0.04 0.00 1.10 0.00 0.00 33.01 33.18 3flj s GLN 76 CO 0.01 0.26 0.48 0.00 -0.55 0.00 0.00 175.29 175.49 3flj s LYS 78 N -2.04 1.04 -0.38 0.00 1.02 0.15 -0.79 119.74 118.74 3flj s LYS 78 Ca 0.10 -1.18 0.02 0.00 0.02 0.00 0.00 55.97 54.94 3flj s LYS 78 Cb -0.02 -1.10 0.11 0.00 -0.52 0.00 0.00 37.83 36.30 3flj s LYS 78 CO 0.05 0.24 0.12 0.08 -0.92 0.00 0.00 175.35 174.91 3flj s VAL 79 N -1.63 2.59 0.00 3.17 1.01 0.22 -1.51 120.40 124.24 3flj s VAL 79 Ca 0.07 -2.41 0.00 0.00 0.00 0.00 0.00 61.98 59.64 3flj s VAL 79 Cb -0.08 -2.85 0.00 0.00 0.00 0.00 0.00 36.38 33.45 3flj s VAL 79 CO 0.04 -0.65 0.00 0.61 0.00 0.00 0.00 175.10 175.10 3flj n GLY 80 N 4.18 2.99 0.23 4.51 0.00 -1.26 -1.79 105.19 114.05 3flj n GLY 80 Ca 0.03 -0.20 0.13 0.00 0.00 0.00 0.00 46.02 45.98 3flj n GLY 80 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3flj n GLU 81 N 13.24 0.88 -3.32 1.61 -0.58 -1.26 -4.92 120.64 126.29 3flj n GLU 81 Ca 0.00 -0.47 -0.38 0.00 -0.42 0.00 0.00 57.16 55.89 3flj n GLU 81 Cb 0.00 -1.49 -0.06 0.00 -0.57 0.00 0.00 31.44 29.32 3flj n GLU 81 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 3flj s LEU 82 N -2.44 4.34 0.42 -4.62 1.43 -0.74 -5.07 118.68 112.00 3flj s LEU 82 Ca 0.27 0.91 -0.22 0.00 -1.03 0.00 0.00 54.13 54.06 3flj s LEU 82 Cb 0.20 -2.73 -0.10 0.00 0.03 0.00 0.00 46.19 43.59 3flj s LEU 82 CO 0.49 0.07 0.97 -1.81 0.23 0.00 0.00 176.35 176.30 3flj s ASP 83 N 0.19 6.90 -0.01 2.29 1.01 -1.26 -0.61 116.67 125.18 3flj s ASP 83 Ca 0.27 1.76 -0.06 0.00 0.71 0.00 0.00 52.55 55.23 3flj s ASP 83 Cb -0.16 -2.55 0.00 0.00 1.01 0.00 0.00 42.92 41.22 3flj s ASP 83 CO 0.12 -0.39 0.12 0.00 0.21 0.00 0.00 175.17 175.23 3flj s ALA 84 N -2.04 -0.28 -0.02 5.23 0.00 0.03 -4.41 121.76 120.26 3flj s ALA 84 Ca 0.61 -0.04 0.05 0.00 0.00 0.00 0.00 51.96 52.58 3flj s ALA 84 Cb -0.12 0.02 -0.01 0.00 0.00 0.00 0.00 23.12 23.01 3flj s ALA 84 CO 0.16 -0.16 -0.17 0.08 0.00 0.00 0.00 175.76 175.67 3flj s VAL 85 N -0.99 1.36 0.32 0.00 1.01 -0.46 -1.39 120.40 120.24 3flj s VAL 85 Ca -0.11 -0.73 -0.06 0.00 0.00 0.00 0.00 61.98 61.08 3flj s VAL 85 Cb -0.06 -1.14 0.00 0.00 0.00 0.00 0.00 36.38 35.19 3flj s VAL 85 CO 0.01 0.39 0.49 -0.83 0.00 0.00 0.00 175.10 175.15 3flj s GLY 86 N -0.34 1.13 -0.04 4.51 0.00 -0.31 -0.51 107.32 111.76 3flj s GLY 86 Ca 0.05 -1.29 0.01 0.00 0.00 0.00 0.00 44.72 43.49 3flj s GLY 86 CO -0.00 -0.86 -0.04 0.14 0.00 0.00 0.00 173.10 172.34 3flj s VAL 87 N -3.28 0.53 -0.42 1.40 1.01 -0.24 -0.69 120.40 118.70 3flj s VAL 87 Ca 0.27 -0.12 -0.21 0.00 0.00 0.00 0.00 61.98 61.92 3flj s VAL 87 Cb -0.01 -0.55 0.02 0.00 0.00 0.00 0.00 36.38 35.85 3flj s VAL 87 CO 0.16 0.22 0.68 -1.81 0.00 0.00 0.00 175.10 174.35 3flj s ASP 88 N 0.86 6.37 -0.41 3.32 1.01 -0.22 -2.11 116.67 125.49 3flj s ASP 88 Ca -0.12 -0.17 -0.21 0.00 0.71 0.00 0.00 52.55 52.77 3flj s ASP 88 Cb -0.14 -2.34 0.02 0.00 1.01 0.00 0.00 42.92 41.47 3flj s ASP 88 CO 0.00 -0.77 0.66 -0.76 0.21 0.00 0.00 175.17 174.51 3flj s LEU 89 N 2.91 4.38 -0.11 1.23 1.43 0.85 -1.49 118.68 127.88 3flj s LEU 89 Ca 0.25 -0.14 0.01 0.00 -1.03 0.00 0.00 54.13 53.22 3flj s LEU 89 Cb -0.14 -2.77 -0.02 0.00 0.03 0.00 0.00 46.19 43.29 3flj s LEU 89 CO 0.19 -0.73 -0.13 -0.63 0.23 0.00 0.00 176.35 175.29 3flj s ILE 90 N 2.83 3.11 -0.18 -0.59 -1.09 -0.17 -1.19 121.20 123.91 3flj s ILE 90 Ca 0.24 -0.66 0.01 0.00 -2.23 0.00 0.00 60.65 58.01 3flj s ILE 90 Cb -0.14 -2.29 0.02 0.00 -1.58 0.00 0.00 42.46 38.47 3flj s ILE 90 CO 0.18 0.54 -0.20 -0.89 -1.23 0.00 0.00 174.94 173.34 3flj s THR 91 N 0.09 2.07 0.22 2.92 2.01 -0.49 -1.30 115.64 121.16 3flj s THR 91 Ca -0.05 -0.94 -0.07 0.00 0.31 0.00 0.00 61.69 60.94 3flj s THR 91 Cb -0.15 -1.87 -0.06 0.00 0.01 0.00 0.00 72.50 70.44 3flj s THR 91 CO 0.04 0.54 0.51 -0.76 -0.69 0.00 0.00 174.62 174.26 3flj s LEU 92 N 1.28 4.16 0.75 4.42 1.43 0.37 -1.03 118.68 130.06 3flj s LEU 92 Ca 0.05 0.78 -0.01 0.00 -1.03 0.00 0.00 54.13 53.92 3flj s LEU 92 Cb -0.13 -3.55 0.14 0.00 0.03 0.00 0.00 46.19 42.68 3flj s LEU 92 CO -0.13 -0.08 1.03 0.54 0.23 0.00 0.00 176.35 177.95 3flj s ASN 93 N -2.60 4.18 0.49 2.29 2.20 -0.57 -4.82 114.94 116.11 3flj s ASN 93 Ca 0.45 -0.44 0.15 0.00 -0.94 0.00 0.00 52.86 52.08 3flj s ASN 93 Cb -0.11 0.15 1.18 0.00 -2.00 0.00 0.00 41.25 40.46 3flj s ASN 93 CO 0.24 -1.99 2.11 -0.08 -2.94 0.00 0.00 177.10 174.44 3flj h GLU 94 N -0.63 0.06 0.00 3.55 4.57 -2.00 -1.13 114.58 119.00 3flj h GLU 94 Ca -0.35 -0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.82 3flj h GLU 94 Cb 1.26 -0.01 0.00 0.00 -0.16 0.00 0.00 28.75 29.84 3flj h GLU 94 CO 0.38 0.07 0.00 0.41 -1.18 0.00 0.00 179.01 178.69 3flj n GLY 95 N -1.43 -0.91 2.27 1.92 0.00 -1.26 -4.92 105.19 100.86 3flj n GLY 95 Ca -0.02 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.83 3flj n GLY 95 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3flj n GLY 96 N 0.77 0.81 3.91 -0.02 0.00 -0.43 -5.05 105.19 105.18 3flj n GLY 96 Ca 0.19 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.94 3flj n GLY 96 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3flj s LEU 97 N 0.00 3.77 -0.28 0.99 1.43 -1.26 -4.70 118.68 118.63 3flj s LEU 97 Ca 0.00 0.82 -0.29 0.00 -1.03 0.00 0.00 54.13 53.63 3flj s LEU 97 Cb 0.00 -3.74 -0.01 0.00 0.03 0.00 0.00 46.19 42.47 3flj s LEU 97 CO 0.00 -0.47 1.40 -0.63 0.23 0.00 0.00 176.35 176.89 3flj s ILE 98 N -2.56 3.99 -0.21 -0.59 1.01 0.82 -1.51 121.20 122.16 3flj s ILE 98 Ca 0.46 1.11 -0.13 0.00 0.00 0.00 0.00 60.65 62.09 3flj s ILE 98 Cb -0.10 -4.02 -0.19 0.00 0.01 0.00 0.00 42.46 38.16 3flj s ILE 98 CO 0.40 -0.43 0.04 1.67 0.00 0.00 0.00 174.94 176.62 3flj n GLN 99 N 7.46 0.63 -4.75 2.79 -0.06 -0.20 -0.55 117.38 122.70 3flj n GLN 99 Ca 0.16 0.36 -0.25 0.00 -2.00 0.00 0.00 57.00 55.27 3flj n GLN 99 Cb 0.46 -1.64 -0.16 0.00 -4.06 0.00 0.00 30.24 24.84 3flj n GLN 99 CO 0.00 0.00 0.00 -0.51 -0.20 0.00 0.00 177.06 176.35 3flj s ASP 100 N -7.02 2.00 -0.27 1.69 1.01 -0.97 -1.47 116.67 111.64 3flj s ASP 100 Ca -0.31 -0.33 -0.03 0.00 0.71 0.00 0.00 52.55 52.59 3flj s ASP 100 Cb 0.09 -0.65 0.09 0.00 1.01 0.00 0.00 42.92 43.46 3flj s ASP 100 CO 0.61 0.12 0.10 0.12 0.21 0.00 0.00 175.17 176.32 3flj s PHE 101 N 0.20 0.85 -0.13 4.23 2.19 -0.31 -1.40 117.98 123.61 3flj s PHE 101 Ca -0.07 -1.08 0.02 0.00 0.33 0.00 0.00 56.93 56.13 3flj s PHE 101 Cb -0.12 -1.15 -0.00 0.00 -1.31 0.00 0.00 43.02 40.44 3flj s PHE 101 CO 0.03 -0.77 -0.19 -2.00 1.83 0.00 0.00 175.22 174.11 3flj s GLU 102 N 1.92 3.15 -0.18 10.12 2.12 -0.34 -4.15 118.70 131.35 3flj s GLU 102 Ca 0.07 -0.80 -0.04 0.00 0.36 0.00 0.00 54.97 54.56 3flj s GLU 102 Cb -0.17 -2.49 -0.02 0.00 0.26 0.00 0.00 34.13 31.72 3flj s GLU 102 CO -0.26 0.09 -0.04 0.08 -0.54 0.00 0.00 175.26 174.59 3flj s VAL 103 N 0.60 3.69 0.31 3.70 1.01 -1.26 -0.11 120.40 128.34 3flj s VAL 103 Ca -0.11 -0.41 0.10 0.00 0.00 0.00 0.00 61.98 61.56 3flj s VAL 103 Cb -0.16 -2.64 -0.05 0.00 0.00 0.00 0.00 36.38 33.53 3flj s VAL 103 CO 0.03 0.46 -0.09 0.68 0.00 0.00 0.00 175.10 176.19 3flj s VAL 104 N 0.77 2.58 -0.00 2.92 -7.23 -0.90 -2.79 120.40 115.75 3flj s VAL 104 Ca -0.02 -2.17 -0.28 0.00 -1.81 0.00 0.00 61.98 57.71 3flj s VAL 104 Cb -0.15 -2.61 0.09 0.00 0.56 0.00 0.00 36.38 34.28 3flj s VAL 104 CO 0.02 -0.28 0.78 0.00 -0.31 0.00 0.00 175.10 175.31 3flj s ARG 106 N -3.62 0.96 0.63 4.82 1.70 0.33 -1.08 118.95 122.69 3flj s ARG 106 Ca 0.32 -0.13 -0.04 0.00 -0.47 0.00 0.00 55.73 55.41 3flj s ARG 106 Cb -0.02 0.44 0.04 0.00 -0.57 0.00 0.00 34.95 34.84 3flj s ARG 106 CO 0.17 -0.37 0.92 -1.25 -1.08 0.00 0.00 175.30 173.69 3flj s PRO 107 N -2.44 2.52 0.21 3.89 0.04 -1.26 -1.36 135.00 136.60 3flj s PRO 107 Ca -0.01 -0.30 -0.15 0.00 0.04 0.00 0.00 61.00 60.58 3flj s PRO 107 Cb -0.01 -2.28 0.22 0.00 0.04 0.00 0.00 34.50 32.47 3flj s PRO 107 CO -0.03 -0.93 1.61 -0.92 0.04 0.00 0.00 177.00 176.77 3flj h TYR 108 N -0.29 -0.50 -1.01 0.56 3.20 -2.00 -2.45 116.97 114.49 3flj h TYR 108 Ca -0.44 0.06 0.05 0.00 3.14 0.00 0.00 58.73 61.53 3flj h TYR 108 Cb 1.29 0.32 -0.06 0.00 1.54 0.00 0.00 36.73 39.82 3flj h TYR 108 CO 0.39 -0.31 0.66 -0.22 -1.64 0.00 0.00 178.16 177.04 3flj h LYS 109 N -0.05 1.21 -0.26 1.82 3.64 -1.98 -1.40 116.57 119.56 3flj h LYS 109 Ca 0.29 -0.07 -0.16 0.00 -1.27 0.00 0.00 60.65 59.44 3flj h LYS 109 Cb 0.50 -0.27 -0.01 0.00 -0.41 0.00 0.00 32.23 32.04 3flj h LYS 109 CO -0.67 0.80 -0.49 1.15 -2.27 0.00 0.00 179.45 177.97 3flj h THR 110 N 1.25 1.30 -0.79 1.00 2.02 -1.75 -2.16 112.91 113.78 3flj h THR 110 Ca 0.41 -1.70 -0.02 0.00 0.77 0.00 0.00 66.41 65.87 3flj h THR 110 Cb 0.05 1.63 -0.04 0.00 -1.74 0.00 0.00 68.15 68.05 3flj h THR 110 CO -0.14 0.54 0.40 0.58 0.37 0.00 0.00 175.52 177.28 3flj h VAL 111 N 0.56 1.24 -0.62 3.16 2.07 -0.99 -0.35 116.25 121.32 3flj h VAL 111 Ca 0.03 -0.66 0.04 0.00 0.82 0.00 0.00 66.70 66.93 3flj h VAL 111 Cb 1.06 0.22 -0.05 0.00 -1.52 0.00 0.00 31.29 31.00 3flj h VAL 111 CO 0.10 0.28 0.36 1.23 0.02 0.00 0.00 177.57 179.57 3flj h GLY 112 N 1.11 0.90 0.98 2.17 0.00 -1.11 0.07 103.07 107.20 3flj h GLY 112 Ca 0.28 -0.26 -0.02 0.00 0.00 0.00 0.00 47.33 47.33 3flj h GLY 112 CO -0.04 0.20 0.27 0.00 0.00 0.00 0.00 176.54 176.97 3flj h ALA 113 N 1.30 0.68 -0.29 3.60 0.00 -1.06 -1.55 119.26 121.93 3flj h ALA 113 Ca 0.26 -0.11 0.01 0.00 0.00 0.00 0.00 54.91 55.08 3flj h ALA 113 Cb 0.09 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 3flj h ALA 113 CO -0.14 0.23 0.17 1.25 0.00 0.00 0.00 179.25 180.76 3flj h LEU 114 N 0.71 0.27 -0.46 0.00 5.85 -0.71 -1.43 115.31 119.54 3flj h LEU 114 Ca 0.18 0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.96 3flj h LEU 114 Cb 0.09 -0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.01 3flj h LEU 114 CO -0.03 0.20 0.18 -0.09 -0.34 0.00 0.00 178.44 178.36 3flj h ARG 115 N 0.35 0.36 -0.29 1.25 2.43 -0.78 -2.75 114.38 114.94 3flj h ARG 115 Ca 0.12 -0.02 -0.02 0.00 -0.81 0.00 0.00 59.98 59.25 3flj h ARG 115 Cb 0.00 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.46 3flj h ARG 115 CO -0.06 0.24 0.12 -0.44 -1.51 0.00 0.00 179.97 178.31 3flj h ASP 116 N 0.37 0.40 0.00 -3.80 3.32 -1.16 -0.78 116.42 114.77 3flj h ASP 116 Ca 0.21 -0.17 0.00 0.00 0.02 0.00 0.00 57.03 57.10 3flj h ASP 116 Cb 0.19 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 39.63 3flj h ASP 116 CO -0.20 0.46 0.00 0.00 -1.72 0.00 0.00 179.24 177.78 3flj n ALA 117 N -2.27 1.14 0.00 3.45 0.00 -0.55 -2.38 120.51 119.90 3flj n ALA 117 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3flj n ALA 117 Cb 0.13 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.58 3flj n ALA 117 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3flj n ASN 119 N 0.52 0.00 -0.07 0.00 3.02 -0.30 -1.90 115.26 116.53 3flj n ASN 119 Ca 0.00 0.00 -0.10 0.00 -0.03 0.00 0.00 54.58 54.45 3flj n ASN 119 Cb 0.02 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 39.16 3flj n ASN 119 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3flj h ALA 120 N 0.00 0.31 -0.18 5.41 0.00 -1.74 -3.26 119.26 119.80 3flj h ALA 120 Ca 0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 3flj h ALA 120 Cb 0.00 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 3flj h ALA 120 CO 0.00 -0.16 0.05 0.00 0.00 0.00 0.00 179.25 179.14 3flj h ARG 121 N 0.28 0.29 -0.80 0.00 3.08 -1.67 -1.94 114.38 113.61 3flj h ARG 121 Ca 0.08 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.07 3flj h ARG 121 Cb 0.07 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.08 3flj h ARG 121 CO -0.01 0.41 0.00 0.28 -1.07 0.00 0.00 179.97 179.58 3flj n VAL 122 N -4.80 0.10 0.00 2.04 0.31 -1.23 -1.00 118.33 113.75 3flj n VAL 122 Ca -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.29 3flj n VAL 122 Cb 0.16 -0.32 0.00 0.00 -0.91 0.00 0.00 33.84 32.77 3flj n VAL 122 CO 0.00 0.00 0.00 0.41 -1.32 0.00 0.00 176.83 175.92 3flj n THR 124 N 0.55 0.00 -2.08 2.52 -1.04 -0.73 -4.64 114.28 108.85 3flj n THR 124 Ca 0.00 0.00 -0.40 0.00 -2.04 0.00 0.00 64.05 61.61 3flj n THR 124 Cb 0.09 0.00 -0.03 0.00 -1.82 0.00 0.00 70.33 68.58 3flj n THR 124 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 3flj s ASP 125 N 0.00 5.59 0.61 8.00 -1.08 -0.17 -4.87 116.67 124.76 3flj s ASP 125 Ca 0.00 0.63 0.32 0.00 -0.52 0.00 0.00 52.55 52.98 3flj s ASP 125 Cb 0.00 -2.53 1.79 0.00 -1.46 0.00 0.00 42.92 40.72 3flj s ASP 125 CO 0.00 -2.07 2.13 0.00 0.52 0.00 0.00 175.17 175.75 3flj h ALA 126 N 13.72 1.60 0.00 3.66 0.00 -1.90 -1.90 119.26 134.44 3flj h ALA 126 Ca -0.28 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.62 3flj h ALA 126 Cb 1.15 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.95 3flj h ALA 126 CO 1.15 -0.23 -0.03 0.00 0.00 0.00 0.00 179.25 180.14 3flj h ARG 127 N 0.00 0.00 0.00 0.00 3.08 -1.92 -2.81 114.38 112.73 3flj h ARG 127 Ca 0.06 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.11 3flj h ARG 127 Cb 0.40 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.45 3flj h ARG 127 CO -0.00 0.03 0.00 1.19 -1.07 0.00 0.00 179.97 180.12 3flj n PHE 128 N -4.20 0.06 -0.06 3.04 3.01 -0.71 -2.65 117.46 115.94 3flj n PHE 128 Ca -0.03 0.03 -0.08 0.00 1.01 0.00 0.00 57.45 58.38 3flj n PHE 128 Cb 0.11 -0.54 -0.01 0.00 -0.01 0.00 0.00 39.48 39.03 3flj n PHE 128 CO 0.00 0.00 0.00 1.25 1.01 0.00 0.00 176.76 179.02 3flj h LEU 129 N 0.00 0.08 -0.18 4.37 5.85 -1.72 -1.03 115.31 122.68 3flj h LEU 129 Ca 0.00 0.03 -0.06 0.00 0.84 0.00 0.00 57.88 58.69 3flj h LEU 129 Cb 0.18 0.02 -0.00 0.00 0.37 0.00 0.00 40.66 41.23 3flj h LEU 129 CO 0.00 0.08 -0.11 0.11 -0.34 0.00 0.00 178.44 178.18 3flj h LYS 130 N 0.19 0.38 0.00 1.25 6.56 -1.74 -3.31 116.57 119.90 3flj h LYS 130 Ca 0.11 -0.18 0.00 0.00 -1.06 0.00 0.00 60.65 59.53 3flj h LYS 130 Cb 0.09 -0.01 0.00 0.00 -0.57 0.00 0.00 32.23 31.74 3flj h LYS 130 CO -0.12 0.71 0.00 1.88 -2.06 0.00 0.00 179.45 179.85 3flj h TYR 131 N 0.05 0.00 -0.85 -1.35 0.05 -1.35 -3.24 116.97 110.29 3flj h TYR 131 Ca 0.04 0.00 0.19 0.00 0.05 0.00 0.00 58.73 59.01 3flj h TYR 131 Cb 0.61 0.00 -0.12 0.00 1.01 0.00 0.00 36.73 38.23 3flj h TYR 131 CO 0.07 0.00 0.34 0.00 -1.05 0.00 0.00 178.16 177.52 3flj h ARG 132 N 0.00 0.38 -0.17 4.88 3.08 -1.28 -0.41 114.38 120.86 3flj h ARG 132 Ca 0.00 -0.02 0.05 0.00 0.07 0.00 0.00 59.98 60.08 3flj h ARG 132 Cb 0.32 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.28 3flj h ARG 132 CO 0.00 0.25 0.14 0.93 -1.07 0.00 0.00 179.97 180.22 3flj h GLU 133 N 0.39 0.00 0.00 0.04 4.39 -1.82 -2.42 114.58 115.17 3flj h GLU 133 Ca 0.51 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.21 3flj h GLU 133 Cb 0.91 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.56 3flj h GLU 133 CO -0.51 0.00 0.00 0.00 -1.16 0.00 0.00 179.01 177.34 3flj n ALA 134 N -2.46 1.98 -2.72 3.43 0.00 -0.16 -4.79 120.51 115.79 3flj n ALA 134 Ca 0.01 -0.07 -0.37 0.00 0.00 0.00 0.00 53.44 53.01 3flj n ALA 134 Cb 0.27 -1.35 -0.07 0.00 0.00 0.00 0.00 19.45 18.31 3flj n ALA 134 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 3flj s LEU 135 N -3.03 4.26 0.00 0.00 2.96 -0.91 -1.21 118.68 120.75 3flj s LEU 135 Ca 0.10 0.65 0.00 0.00 -0.22 0.00 0.00 54.13 54.66 3flj s LEU 135 Cb 0.14 -2.52 0.00 0.00 0.50 0.00 0.00 46.19 44.31 3flj s LEU 135 CO 0.39 0.06 0.00 -1.54 -1.32 0.00 0.00 176.35 173.94