#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1dux s THR 6 N 0.00 4.11 0.13 1.55 -4.23 -1.26 -4.91 115.64 111.04 1dux s THR 6 Ca 0.00 0.48 -0.19 0.00 -1.18 0.00 0.00 61.69 60.80 1dux s THR 6 Cb 0.00 -3.65 -0.05 0.00 1.34 0.00 0.00 72.50 70.14 1dux s THR 6 CO 0.00 -0.80 1.79 0.25 -0.54 0.00 0.00 174.62 175.32 1dux h LEU 7 N -0.33 0.29 -1.05 4.79 6.46 -2.00 -0.44 115.31 123.03 1dux h LEU 7 Ca -0.45 -0.01 -0.04 0.00 -0.12 0.00 0.00 57.88 57.26 1dux h LEU 7 Cb 1.23 -0.07 -0.03 0.00 -0.73 0.00 0.00 40.66 41.06 1dux h LEU 7 CO 0.62 0.21 0.18 4.11 -0.62 0.00 0.00 178.44 182.95 1dux h TRP 8 N 0.34 0.88 -0.46 1.25 5.08 -1.99 -0.60 115.95 120.46 1dux h TRP 8 Ca 0.09 -0.07 -0.06 0.00 1.08 0.00 0.00 58.89 59.93 1dux h TRP 8 Cb -0.04 -0.26 -0.02 0.00 -3.00 0.00 0.00 29.16 25.84 1dux h TRP 8 CO -0.06 0.71 0.05 1.96 -1.28 0.00 0.00 178.44 179.82 1dux h GLN 9 N 0.84 0.77 -0.35 0.12 4.20 -1.86 -1.84 115.11 117.00 1dux h GLN 9 Ca 0.19 -0.22 0.01 0.00 0.06 0.00 0.00 58.65 58.69 1dux h GLN 9 Cb 0.24 -0.08 -0.02 0.00 0.30 0.00 0.00 27.48 27.91 1dux h GLN 9 CO -0.01 0.81 0.20 0.35 -0.67 0.00 0.00 178.83 179.51 1dux h PHE 10 N 0.63 0.38 -0.77 2.96 3.57 -0.60 -0.12 116.94 122.99 1dux h PHE 10 Ca 0.14 0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.68 1dux h PHE 10 Cb 0.43 -0.12 -0.05 0.00 2.79 0.00 0.00 35.95 39.00 1dux h PHE 10 CO 0.03 0.23 0.49 -0.07 -2.23 0.00 0.00 178.31 176.76 1dux h LEU 11 N 0.42 0.82 -0.86 0.59 4.07 -0.93 -0.46 115.31 118.96 1dux h LEU 11 Ca 0.14 -0.01 -0.02 0.00 0.08 0.00 0.00 57.88 58.08 1dux h LEU 11 Cb 0.00 -0.18 -0.04 0.00 1.08 0.00 0.00 40.66 41.52 1dux h LEU 11 CO -0.06 0.57 0.47 -0.07 -1.08 0.00 0.00 178.44 178.27 1dux h LEU 12 N 0.97 1.07 -0.32 1.67 4.07 -0.77 -1.52 115.31 120.49 1dux h LEU 12 Ca 0.31 -0.10 -0.02 0.00 0.08 0.00 0.00 57.88 58.15 1dux h LEU 12 Cb -0.01 -0.27 -0.01 0.00 1.08 0.00 0.00 40.66 41.45 1dux h LEU 12 CO -0.10 0.86 0.14 1.56 -1.08 0.00 0.00 178.44 179.81 1dux h GLN 13 N 1.20 0.48 -0.54 1.13 4.20 -0.07 -1.77 115.11 119.74 1dux h GLN 13 Ca 0.30 -0.08 0.01 0.00 0.06 0.00 0.00 58.65 58.94 1dux h GLN 13 Cb 0.03 -0.08 -0.03 0.00 0.30 0.00 0.00 27.48 27.70 1dux h GLN 13 CO -0.05 0.47 0.34 -0.07 -0.67 0.00 0.00 178.83 178.85 1dux h LEU 14 N 0.38 0.57 -1.29 1.46 3.38 -0.78 0.40 115.31 119.43 1dux h LEU 14 Ca 0.11 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.03 1dux h LEU 14 Cb 0.17 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.77 1dux h LEU 14 CO -0.01 0.41 0.06 -0.07 0.09 0.00 0.00 178.44 178.92 1dux h LEU 15 N 0.69 0.50 0.17 1.67 3.38 -1.16 0.54 115.31 121.09 1dux h LEU 15 Ca 0.20 -0.08 -0.31 0.00 0.09 0.00 0.00 57.88 57.79 1dux h LEU 15 Cb -0.04 -0.13 0.01 0.00 0.09 0.00 0.00 40.66 40.59 1dux h LEU 15 CO -0.07 0.53 -1.42 -0.09 0.09 0.00 0.00 178.44 177.48 1dux h ARG 16 N 0.53 0.35 0.00 1.13 2.43 -0.80 -3.39 114.38 114.63 1dux h ARG 16 Ca 0.12 -0.60 -0.21 0.00 -0.81 0.00 0.00 59.98 58.48 1dux h ARG 16 Cb 0.25 0.22 -0.04 0.00 -0.42 0.00 0.00 29.97 29.98 1dux h ARG 16 CO 0.00 1.26 -1.51 0.93 -1.51 0.00 0.00 179.97 179.15 1dux h GLU 17 N 0.10 0.00 -6.91 0.20 5.08 -0.02 -3.47 114.58 109.56 1dux h GLU 17 Ca -0.21 0.00 -0.53 0.00 -1.00 0.00 0.00 59.36 57.62 1dux h GLU 17 Cb 2.05 0.00 0.09 0.00 0.50 0.00 0.00 28.75 31.39 1dux h GLU 17 CO 0.21 0.37 0.71 -0.65 -1.00 0.00 0.00 179.01 178.65 1dux s GLN 18 N -2.80 4.23 0.00 2.33 -1.52 0.16 -4.90 119.66 117.16 1dux s GLN 18 Ca -0.03 2.40 0.29 0.00 -1.95 0.00 0.00 55.36 56.07 1dux s GLN 18 Cb 0.08 -3.02 1.29 0.00 -0.22 0.00 0.00 33.01 31.14 1dux s GLN 18 CO 0.82 -0.37 1.93 0.41 -0.25 0.00 0.00 175.29 177.83 1dux n GLY 19 N 0.65 -1.36 1.47 3.09 0.00 -1.26 -4.92 105.19 102.86 1dux n GLY 19 Ca 0.01 -0.15 -0.05 0.00 0.00 0.00 0.00 46.02 45.83 1dux n GLY 19 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1dux n ASN 20 N -1.38 -0.72 -1.63 1.61 0.23 -1.26 -5.06 115.26 107.04 1dux n ASN 20 Ca 0.10 -1.74 -0.13 0.00 -0.53 0.00 0.00 54.58 52.28 1dux n ASN 20 Cb 0.30 1.28 0.19 0.00 -2.08 0.00 0.00 39.78 39.46 1dux n ASN 20 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1dux n GLY 21 N -0.23 4.77 0.19 4.83 0.00 -1.26 -4.67 105.19 108.82 1dux n GLY 21 Ca -0.01 -1.20 0.02 0.00 0.00 0.00 0.00 46.02 44.83 1dux n GLY 21 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 1dux h HIS 22 N 1.02 0.02 0.00 1.61 3.86 -2.00 -3.37 115.15 116.30 1dux h HIS 22 Ca 0.40 -0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.60 1dux h HIS 22 Cb 2.16 -0.01 -0.00 0.00 1.06 0.00 0.00 27.41 30.62 1dux h HIS 22 CO 1.29 0.37 -1.03 0.44 0.86 0.00 0.00 177.93 179.85 1dux n ILE 23 N -4.12 0.03 -3.83 2.45 -5.35 -1.26 -4.15 119.36 103.13 1dux n ILE 23 Ca -0.02 -0.02 -0.12 0.00 -0.27 0.00 0.00 62.75 62.32 1dux n ILE 23 Cb 0.39 -0.97 -0.10 0.00 -1.74 0.00 0.00 39.64 37.22 1dux n ILE 23 CO 0.00 0.00 0.00 -0.51 -1.76 0.00 0.00 176.55 174.28 1dux s ILE 24 N -2.01 0.05 -0.10 7.28 2.07 -1.26 -0.72 121.20 126.51 1dux s ILE 24 Ca -0.00 -0.44 -0.26 0.00 -1.41 0.00 0.00 60.65 58.53 1dux s ILE 24 Cb 0.00 -0.42 0.06 0.00 0.13 0.00 0.00 42.46 42.23 1dux s ILE 24 CO 0.02 -0.24 0.61 -0.55 -1.91 0.00 0.00 174.94 172.87 1dux s SER 25 N -0.92 -0.59 0.41 4.50 0.15 -0.60 -4.28 113.70 112.37 1dux s SER 25 Ca -0.10 0.80 -0.24 0.00 0.70 0.00 0.00 55.95 57.10 1dux s SER 25 Cb -0.05 0.74 -0.08 0.00 -1.71 0.00 0.00 66.02 64.91 1dux s SER 25 CO 0.02 -0.47 1.13 0.26 1.20 0.00 0.00 173.24 175.37 1dux s TRP 26 N -0.75 3.09 -0.22 3.44 0.52 -1.26 0.43 118.94 124.19 1dux s TRP 26 Ca -0.08 1.58 -0.08 0.00 0.02 0.00 0.00 56.10 57.54 1dux s TRP 26 Cb -0.02 -3.30 -0.10 0.00 -1.15 0.00 0.00 33.47 28.90 1dux s TRP 26 CO 0.06 -1.13 -0.26 0.25 0.02 0.00 0.00 176.95 175.90 1dux n THR 27 N -0.12 1.20 -3.49 2.01 -2.24 0.33 -4.77 114.28 107.21 1dux n THR 27 Ca 0.05 -0.34 -0.29 0.00 -2.27 0.00 0.00 64.05 61.21 1dux n THR 27 Cb 0.48 -1.68 -0.13 0.00 -2.10 0.00 0.00 70.33 66.90 1dux n THR 27 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 1dux s SER 28 N -6.77 3.11 0.27 3.42 0.15 -0.95 -5.01 113.70 107.92 1dux s SER 28 Ca -0.30 -2.03 -0.04 0.00 0.70 0.00 0.00 55.95 54.28 1dux s SER 28 Cb 0.11 -0.42 0.33 0.00 -1.71 0.00 0.00 66.02 64.33 1dux s SER 28 CO 0.40 -0.33 1.93 -0.09 1.20 0.00 0.00 173.24 176.35 1dux h ARG 29 N 7.28 1.20 -0.89 5.44 2.43 -1.88 -1.24 114.38 126.71 1dux h ARG 29 Ca 0.01 -0.09 0.17 0.00 -0.81 0.00 0.00 59.98 59.26 1dux h ARG 29 Cb 0.98 -0.26 -0.10 0.00 -0.42 0.00 0.00 29.97 30.16 1dux h ARG 29 CO 0.31 0.82 0.46 -0.44 -1.51 0.00 0.00 179.97 179.60 1dux h ASP 30 N 1.23 0.53 -0.20 -3.80 3.32 -1.94 0.54 116.42 116.09 1dux h ASP 30 Ca 0.32 0.11 0.00 0.00 0.02 0.00 0.00 57.03 57.48 1dux h ASP 30 Cb -0.09 0.03 0.00 0.00 0.22 0.00 0.00 39.33 39.49 1dux h ASP 30 CO -0.07 0.18 0.00 0.61 -1.72 0.00 0.00 179.24 178.24 1dux n GLY 31 N -1.33 0.51 2.32 2.75 0.00 -0.69 -4.92 105.19 103.83 1dux n GLY 31 Ca 0.19 -0.46 -0.09 0.00 0.00 0.00 0.00 46.02 45.66 1dux n GLY 31 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1dux n GLY 32 N 1.18 1.07 3.78 -0.02 0.00 0.18 -4.61 105.19 106.78 1dux n GLY 32 Ca 0.16 -0.50 -0.38 0.00 0.00 0.00 0.00 46.02 45.31 1dux n GLY 32 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1dux s GLU 33 N -2.66 4.11 0.05 1.61 2.02 -0.56 -0.57 118.70 122.70 1dux s GLU 33 Ca 0.00 0.37 -0.03 0.00 0.02 0.00 0.00 54.97 55.33 1dux s GLU 33 Cb 0.00 -3.32 -0.02 0.00 0.10 0.00 0.00 34.13 30.88 1dux s GLU 33 CO 0.00 0.45 0.04 -0.59 0.02 0.00 0.00 175.26 175.18 1dux s PHE 34 N -0.29 0.36 -0.04 1.61 -0.71 -0.00 -0.51 117.98 118.39 1dux s PHE 34 Ca 0.23 -0.82 0.06 0.00 -1.04 0.00 0.00 56.93 55.37 1dux s PHE 34 Cb -0.16 -0.26 -0.01 0.00 -1.21 0.00 0.00 43.02 41.38 1dux s PHE 34 CO 0.11 -0.40 -0.23 0.21 -1.34 0.00 0.00 175.22 173.56 1dux s LYS 35 N -3.49 2.14 -0.98 1.99 2.20 0.17 -0.29 119.74 121.49 1dux s LYS 35 Ca 0.03 -0.84 -0.19 0.00 -0.36 0.00 0.00 55.97 54.61 1dux s LYS 35 Cb 0.04 -1.94 0.12 0.00 -1.51 0.00 0.00 37.83 34.54 1dux s LYS 35 CO -0.09 0.43 1.23 -0.51 -0.36 0.00 0.00 175.35 176.06 1dux s LEU 36 N -0.33 4.71 0.23 5.43 1.43 0.22 -1.56 118.68 128.81 1dux s LEU 36 Ca 0.03 -2.02 -0.06 0.00 -1.03 0.00 0.00 54.13 51.04 1dux s LEU 36 Cb -0.11 -2.44 0.33 0.00 0.03 0.00 0.00 46.19 44.00 1dux s LEU 36 CO 0.01 -1.13 1.82 0.58 0.23 0.00 0.00 176.35 177.87 1dux h VAL 37 N 5.92 0.97 -2.91 -1.59 2.07 -1.23 -3.19 116.25 116.29 1dux h VAL 37 Ca 0.19 -0.28 -0.61 0.00 0.82 0.00 0.00 66.70 66.82 1dux h VAL 37 Cb 1.00 0.08 -0.41 0.00 -1.52 0.00 0.00 31.29 30.45 1dux h VAL 37 CO 1.19 0.15 -0.70 -0.62 0.02 0.00 0.00 177.57 177.61 1dux s ASP 38 N -5.65 3.77 0.24 0.57 -1.08 -0.02 -4.93 116.67 109.56 1dux s ASP 38 Ca -0.13 -3.43 -0.04 0.00 -0.52 0.00 0.00 52.55 48.43 1dux s ASP 38 Cb 0.18 -1.25 0.44 0.00 -1.46 0.00 0.00 42.92 40.83 1dux s ASP 38 CO 0.78 -0.14 1.76 0.00 0.52 0.00 0.00 175.17 178.09 1dux h ALA 39 N 5.71 1.12 -0.06 3.66 0.00 -1.78 -1.26 119.26 126.66 1dux h ALA 39 Ca 0.14 0.08 -0.11 0.00 0.00 0.00 0.00 54.91 55.02 1dux h ALA 39 Cb 0.83 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 1dux h ALA 39 CO 0.60 -0.09 -0.45 0.93 0.00 0.00 0.00 179.25 180.24 1dux h GLU 40 N 0.59 0.13 -0.13 0.00 4.39 -1.94 -1.14 114.58 116.49 1dux h GLU 40 Ca 0.41 -0.07 -0.20 0.00 0.34 0.00 0.00 59.36 59.84 1dux h GLU 40 Cb 0.53 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.19 1dux h GLU 40 CO -0.33 0.56 -0.71 1.49 -1.16 0.00 0.00 179.01 178.85 1dux h GLU 41 N 0.11 0.71 -0.80 2.33 4.57 -1.75 -0.31 114.58 119.44 1dux h GLU 41 Ca 0.01 -0.59 -0.01 0.00 -1.18 0.00 0.00 59.36 57.58 1dux h GLU 41 Cb 0.84 0.13 -0.04 0.00 -0.16 0.00 0.00 28.75 29.52 1dux h GLU 41 CO 0.06 1.20 0.46 0.28 -1.18 0.00 0.00 179.01 179.84 1dux h VAL 42 N 0.40 1.23 -0.31 0.32 2.07 -1.10 -1.93 116.25 116.94 1dux h VAL 42 Ca -0.05 -0.54 -0.10 0.00 0.82 0.00 0.00 66.70 66.83 1dux h VAL 42 Cb 1.35 0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 31.24 1dux h VAL 42 CO 0.15 0.25 -0.18 0.00 0.02 0.00 0.00 177.57 177.80 1dux h ALA 43 N 1.39 0.44 -0.12 1.67 0.00 -1.05 -1.45 119.26 120.14 1dux h ALA 43 Ca 0.29 -0.35 0.03 0.00 0.00 0.00 0.00 54.91 54.87 1dux h ALA 43 Cb -0.01 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 1dux h ALA 43 CO -0.05 0.37 -0.05 -0.09 0.00 0.00 0.00 179.25 179.42 1dux h ARG 44 N 0.42 -0.04 -0.93 0.00 2.43 -0.72 -0.33 114.38 115.22 1dux h ARG 44 Ca 0.06 0.00 0.06 0.00 -0.81 0.00 0.00 59.98 59.29 1dux h ARG 44 Cb 0.72 0.01 -0.06 0.00 -0.42 0.00 0.00 29.97 30.22 1dux h ARG 44 CO 0.05 -0.03 0.59 -0.07 -1.51 0.00 0.00 179.97 179.01 1dux h LEU 45 N -0.04 0.96 -0.45 3.80 4.07 -1.30 -0.92 115.31 121.42 1dux h LEU 45 Ca 0.06 0.01 -0.00 0.00 0.08 0.00 0.00 57.88 58.03 1dux h LEU 45 Cb 0.14 -0.20 -0.02 0.00 1.08 0.00 0.00 40.66 41.66 1dux h LEU 45 CO -0.14 0.62 0.28 -0.25 -1.08 0.00 0.00 178.44 177.86 1dux h TRP 46 N 1.10 0.59 -0.79 1.13 -0.00 -0.58 -2.14 115.95 115.25 1dux h TRP 46 Ca 0.40 0.00 -0.01 0.00 -0.00 0.00 0.00 58.89 59.28 1dux h TRP 46 Cb 0.13 -0.19 -0.04 0.00 -0.00 0.00 0.00 29.16 29.05 1dux h TRP 46 CO -0.02 0.40 0.45 0.78 -0.00 0.00 0.00 178.44 180.06 1dux h GLY 47 N 0.60 1.16 2.00 2.65 0.00 -0.29 -2.15 103.07 107.04 1dux h GLY 47 Ca 0.16 -0.50 -0.00 0.00 0.00 0.00 0.00 47.33 46.99 1dux h GLY 47 CO -0.03 0.49 -0.00 1.41 0.00 0.00 0.00 176.54 178.40 1dux h LEU 48 N 1.10 0.00 -1.74 3.11 3.38 -0.56 -0.06 115.31 120.53 1dux h LEU 48 Ca 0.28 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.23 1dux h LEU 48 Cb -0.00 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.75 1dux h LEU 48 CO -0.05 0.00 -0.08 0.03 0.09 0.00 0.00 178.44 178.44 1dux h ARG 49 N 0.00 0.00 -0.27 1.13 2.47 -0.93 -1.92 114.38 114.86 1dux h ARG 49 Ca -0.00 0.00 -0.03 0.00 -1.26 0.00 0.00 59.98 58.69 1dux h ARG 49 Cb 0.33 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 28.63 1dux h ARG 49 CO 0.00 0.08 -0.00 1.63 0.56 0.00 0.00 179.97 182.24 1dux n LYS 50 N -3.30 2.69 -3.18 0.04 5.02 -0.16 -4.97 118.16 114.30 1dux n LYS 50 Ca -0.01 -2.88 -0.22 0.00 -2.02 0.00 0.00 58.31 53.18 1dux n LYS 50 Cb 0.28 -1.83 0.05 0.00 -0.02 0.00 0.00 35.03 33.51 1dux n LYS 50 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1dux n ASN 51 N -0.65 -6.14 -4.19 4.39 5.15 -0.72 -5.01 115.26 108.10 1dux n ASN 51 Ca 0.23 -0.36 -0.26 0.00 -0.60 0.00 0.00 54.58 53.59 1dux n ASN 51 Cb 0.91 -4.89 -0.16 0.00 -0.53 0.00 0.00 39.78 35.12 1dux n ASN 51 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1dux s LYS 52 N -5.87 1.58 0.00 1.20 -0.14 -0.46 -4.97 119.74 111.08 1dux s LYS 52 Ca 0.39 -0.68 0.24 0.00 -1.36 0.00 0.00 55.97 54.55 1dux s LYS 52 Cb -0.17 -1.51 0.19 0.00 -1.68 0.00 0.00 37.83 34.66 1dux s LYS 52 CO 0.48 0.40 1.25 0.25 -0.76 0.00 0.00 175.35 176.96 1dux n THR 53 N 2.66 0.00 -1.12 2.17 -2.24 -1.26 -2.09 114.28 112.40 1dux n THR 53 Ca -0.15 -0.50 0.01 0.00 -2.27 0.00 0.00 64.05 61.14 1dux n THR 53 Cb 0.53 1.49 0.26 0.00 -2.10 0.00 0.00 70.33 70.52 1dux n THR 53 CO 0.00 0.00 0.00 -0.46 -0.57 0.00 0.00 175.07 174.04 1dux n ASN 54 N 1.32 3.85 -4.74 3.42 6.94 -1.26 -4.98 115.26 119.81 1dux n ASN 54 Ca 0.14 -3.26 -0.40 0.00 -0.02 0.00 0.00 54.58 51.03 1dux n ASN 54 Cb 0.59 -0.63 -0.05 0.00 -2.36 0.00 0.00 39.78 37.33 1dux n ASN 54 CO 0.00 0.00 0.00 -0.32 -1.03 0.00 0.00 177.26 175.91 1dux s MET 55 N -2.98 4.62 0.41 -3.83 1.75 -1.26 -5.05 119.30 112.97 1dux s MET 55 Ca 0.47 1.29 0.04 0.00 -1.25 0.00 0.00 55.69 56.23 1dux s MET 55 Cb 0.39 -3.36 -0.03 0.00 2.84 0.00 0.00 34.83 34.67 1dux s MET 55 CO 0.08 0.29 0.11 0.54 -0.65 0.00 0.00 175.02 175.39 1dux s ASN 56 N -0.19 2.89 0.33 1.11 2.20 -1.26 -3.40 114.94 116.62 1dux s ASN 56 Ca 0.43 -1.65 0.09 0.00 -0.94 0.00 0.00 52.86 50.78 1dux s ASN 56 Cb -0.22 0.47 0.57 0.00 -2.00 0.00 0.00 41.25 40.07 1dux s ASN 56 CO 0.27 -0.90 1.76 0.22 -2.94 0.00 0.00 177.10 175.51 1dux h TYR 57 N 1.77 0.16 -0.97 1.54 3.20 -1.87 -1.40 116.97 119.40 1dux h TYR 57 Ca -0.36 -0.04 0.02 0.00 3.14 0.00 0.00 58.73 61.49 1dux h TYR 57 Cb 1.28 -0.04 -0.05 0.00 1.54 0.00 0.00 36.73 39.46 1dux h TYR 57 CO 1.44 0.51 0.64 0.22 -1.64 0.00 0.00 178.16 179.33 1dux h ASP 58 N 0.12 1.08 0.30 -2.11 3.58 -1.96 0.46 116.42 117.88 1dux h ASP 58 Ca 0.01 -0.02 -0.33 0.00 0.42 0.00 0.00 57.03 57.11 1dux h ASP 58 Cb 0.73 -0.26 0.03 0.00 1.72 0.00 0.00 39.33 41.55 1dux h ASP 58 CO 0.06 0.76 -1.52 0.11 -2.88 0.00 0.00 179.24 175.76 1dux h LYS 59 N 1.26 0.47 -0.49 0.28 1.57 -1.93 -2.95 116.57 114.79 1dux h LYS 59 Ca 0.37 -0.80 -0.11 0.00 -1.87 0.00 0.00 60.65 58.24 1dux h LYS 59 Cb -0.07 0.30 -0.02 0.00 0.08 0.00 0.00 32.23 32.53 1dux h LYS 59 CO -0.10 1.38 -0.11 1.25 -0.57 0.00 0.00 179.45 181.30 1dux h LEU 60 N 0.13 0.94 -1.29 2.94 6.46 -1.05 -2.14 115.31 121.29 1dux h LEU 60 Ca -0.26 -0.36 -0.02 0.00 -0.12 0.00 0.00 57.88 57.12 1dux h LEU 60 Cb 2.13 -0.26 -0.03 0.00 -0.73 0.00 0.00 40.66 41.78 1dux h LEU 60 CO 0.24 1.08 0.26 0.77 -0.62 0.00 0.00 178.44 180.18 1dux h SER 61 N 0.79 0.67 -0.67 1.25 4.64 -0.18 -0.99 113.55 119.06 1dux h SER 61 Ca 0.12 -0.06 -0.08 0.00 -0.47 0.00 0.00 61.79 61.31 1dux h SER 61 Cb 0.66 -0.17 -0.03 0.00 -0.31 0.00 0.00 62.40 62.55 1dux h SER 61 CO 0.05 0.57 0.13 -0.09 -0.87 0.00 0.00 176.83 176.62 1dux h ARG 62 N 0.75 1.11 -0.73 4.77 9.65 -1.29 0.34 114.38 128.98 1dux h ARG 62 Ca 0.19 -0.28 -0.00 0.00 -1.10 0.00 0.00 59.98 58.79 1dux h ARG 62 Cb 0.07 -0.14 -0.04 0.00 -1.39 0.00 0.00 29.97 28.48 1dux h ARG 62 CO -0.03 1.00 0.46 0.00 2.80 0.00 0.00 179.97 184.20 1dux h ALA 63 N 1.09 0.93 -0.40 2.80 0.00 -0.66 -0.63 119.26 122.39 1dux h ALA 63 Ca 0.21 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 1dux h ALA 63 Cb 0.41 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1dux h ALA 63 CO 0.01 0.39 0.00 -0.07 0.00 0.00 0.00 179.25 179.58 1dux h LEU 64 N 1.00 0.60 -1.07 0.00 3.38 -0.48 -2.05 115.31 116.68 1dux h LEU 64 Ca 0.26 -0.13 -0.08 0.00 0.09 0.00 0.00 57.88 58.03 1dux h LEU 64 Cb -0.06 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.52 1dux h LEU 64 CO -0.05 0.67 -0.17 0.03 0.09 0.00 0.00 178.44 179.00 1dux h ARG 65 N 0.60 0.46 0.00 1.13 3.08 -0.09 -0.87 114.38 118.69 1dux h ARG 65 Ca 0.12 -0.14 -0.01 0.00 0.07 0.00 0.00 59.98 60.02 1dux h ARG 65 Cb 0.38 -0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.38 1dux h ARG 65 CO 0.01 0.62 -0.04 -0.92 -1.07 0.00 0.00 179.97 178.57 1dux h TYR 66 N 0.42 0.00 0.00 3.04 3.20 -0.42 -1.56 116.97 121.65 1dux h TYR 66 Ca 0.07 0.00 -0.00 0.00 3.14 0.00 0.00 58.73 61.94 1dux h TYR 66 Cb 0.55 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 38.82 1dux h TYR 66 CO 0.02 0.04 -0.01 1.88 -1.64 0.00 0.00 178.16 178.44 1dux h TYR 67 N 0.00 0.00 -0.21 -3.82 0.05 -0.94 -3.36 116.97 108.69 1dux h TYR 67 Ca -0.00 0.00 0.05 0.00 0.05 0.00 0.00 58.73 58.83 1dux h TYR 67 Cb 0.13 0.00 -0.06 0.00 1.01 0.00 0.00 36.73 37.81 1dux h TYR 67 CO 0.00 0.01 -0.15 1.88 -1.05 0.00 0.00 178.16 178.85 1dux h TYR 68 N 0.00 -0.38 0.00 4.88 0.05 -1.25 -1.19 116.97 119.07 1dux h TYR 68 Ca -0.00 0.03 0.00 0.00 0.05 0.00 0.00 58.73 58.81 1dux h TYR 68 Cb 0.88 0.20 0.00 0.00 1.01 0.00 0.00 36.73 38.82 1dux h TYR 68 CO 0.00 -0.22 0.00 -0.25 -1.05 0.00 0.00 178.16 176.64 1dux n ASP 69 N -5.31 0.49 -0.48 3.88 9.92 -1.26 -2.26 116.55 121.53 1dux n ASP 69 Ca -0.01 0.59 0.13 0.00 -0.53 0.00 0.00 54.79 54.97 1dux n ASP 69 Cb 0.22 -0.70 0.42 0.00 -0.64 0.00 0.00 41.12 40.42 1dux n ASP 69 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 1dux n LYS 70 N -2.00 1.53 -3.13 -1.24 4.01 -0.51 -4.94 118.16 111.88 1dux n LYS 70 Ca 0.04 -0.97 -0.22 0.00 -0.51 0.00 0.00 58.31 56.65 1dux n LYS 70 Cb 0.28 -1.48 0.01 0.00 -0.51 0.00 0.00 35.03 33.33 1dux n LYS 70 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 1dux n ASN 71 N 0.11 -4.84 -0.13 4.39 3.02 -0.87 -4.86 115.26 112.09 1dux n ASN 71 Ca 0.16 -0.30 -0.28 0.00 -0.03 0.00 0.00 54.58 54.14 1dux n ASN 71 Cb 0.39 -3.96 -0.10 0.00 -0.61 0.00 0.00 39.78 35.50 1dux n ASN 71 CO 0.00 0.00 0.00 -0.38 -2.62 0.00 0.00 177.26 174.26 1dux n ILE 72 N -4.16 1.53 -4.07 2.41 5.41 -1.13 -4.67 119.36 114.69 1dux n ILE 72 Ca -0.07 -0.36 -0.13 0.00 1.00 0.00 0.00 62.75 63.19 1dux n ILE 72 Cb 0.58 -1.87 -0.12 0.00 -0.71 0.00 0.00 39.64 37.53 1dux n ILE 72 CO 0.00 0.00 0.00 -0.63 0.00 0.00 0.00 176.55 175.92 1dux s ILE 73 N -2.49 0.45 0.12 1.39 1.01 -1.24 -1.44 121.20 119.00 1dux s ILE 73 Ca -0.37 -0.86 0.03 0.00 0.00 0.00 0.00 60.65 59.46 1dux s ILE 73 Cb 0.13 -0.50 -0.04 0.00 0.01 0.00 0.00 42.46 42.06 1dux s ILE 73 CO 0.52 -0.28 -0.09 -0.13 0.00 0.00 0.00 174.94 174.95 1dux s ARG 74 N -1.22 0.93 0.32 2.79 3.00 -0.46 -3.24 118.95 121.06 1dux s ARG 74 Ca -0.08 -1.33 -0.19 0.00 0.00 0.00 0.00 55.73 54.13 1dux s ARG 74 Cb -0.08 -0.48 -0.09 0.00 0.00 0.00 0.00 34.95 34.30 1dux s ARG 74 CO 0.00 0.05 0.81 0.21 0.00 0.00 0.00 175.30 176.37 1dux s LYS 75 N -3.50 4.19 -0.72 3.54 2.47 -1.26 -0.33 119.74 124.13 1dux s LYS 75 Ca 0.12 0.90 -0.15 0.00 -1.56 0.00 0.00 55.97 55.29 1dux s LYS 75 Cb 0.02 -2.54 0.19 0.00 -1.46 0.00 0.00 37.83 34.03 1dux s LYS 75 CO -0.01 0.19 0.67 0.08 0.16 0.00 0.00 175.35 176.44 1dux s VAL 76 N -1.86 5.46 0.27 4.02 1.01 -0.89 -4.82 120.40 123.60 1dux s VAL 76 Ca 0.52 -2.11 -0.30 0.00 0.00 0.00 0.00 61.98 60.09 1dux s VAL 76 Cb -0.13 -4.42 -0.14 0.00 0.00 0.00 0.00 36.38 31.70 1dux s VAL 76 CO 0.18 -0.97 1.25 -1.20 0.00 0.00 0.00 175.10 174.36 1dux n SER 77 N 4.45 2.22 0.00 3.32 7.64 -1.26 -2.74 113.62 127.24 1dux n SER 77 Ca 0.03 1.17 0.00 0.00 1.01 0.00 0.00 58.87 61.08 1dux n SER 77 Cb 0.44 -1.38 0.00 0.00 -1.01 0.00 0.00 64.21 62.26 1dux n SER 77 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1dux n GLY 78 N 1.54 0.88 2.90 0.23 0.00 -1.26 -5.03 105.19 104.45 1dux n GLY 78 Ca 0.10 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.86 1dux n GLY 78 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1dux s GLN 79 N -0.47 1.35 0.15 1.61 -0.21 -1.11 -5.11 119.66 115.86 1dux s GLN 79 Ca 0.00 -0.21 -0.31 0.00 0.02 0.00 0.00 55.36 54.86 1dux s GLN 79 Cb 0.00 -1.40 -0.09 0.00 1.00 0.00 0.00 33.01 32.52 1dux s GLN 79 CO 0.00 -0.22 1.43 0.15 -2.12 0.00 0.00 175.29 174.53 1dux s LYS 80 N 1.53 4.30 -0.34 2.91 1.02 -1.26 -2.92 119.74 124.98 1dux s LYS 80 Ca 0.01 2.17 0.00 0.00 0.02 0.00 0.00 55.97 58.17 1dux s LYS 80 Cb -0.13 -3.20 0.00 0.00 -0.52 0.00 0.00 37.83 33.98 1dux s LYS 80 CO -0.05 -0.46 0.00 1.19 -0.92 0.00 0.00 175.35 175.11 1dux n PHE 81 N 3.63 0.00 -3.73 3.18 3.72 -1.26 -4.83 117.46 118.17 1dux n PHE 81 Ca 0.11 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.16 1dux n PHE 81 Cb 0.41 -1.50 -0.09 0.00 -0.94 0.00 0.00 39.48 37.37 1dux n PHE 81 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 1dux s VAL 82 N -1.66 5.33 0.41 -4.37 1.01 -1.15 -0.61 120.40 119.37 1dux s VAL 82 Ca 0.00 0.16 0.03 0.00 0.00 0.00 0.00 61.98 62.18 1dux s VAL 82 Cb 0.00 -3.45 -0.04 0.00 0.00 0.00 0.00 36.38 32.90 1dux s VAL 82 CO 0.00 0.41 0.07 -0.31 0.00 0.00 0.00 175.10 175.28 1dux s TYR 83 N 0.58 1.91 -0.06 5.22 1.51 0.61 -2.10 117.35 125.02 1dux s TYR 83 Ca 0.07 -1.08 -0.02 0.00 -1.01 0.00 0.00 57.07 55.03 1dux s TYR 83 Cb -0.12 -1.34 0.04 0.00 -0.11 0.00 0.00 41.96 40.43 1dux s TYR 83 CO 0.00 -0.05 0.11 0.21 -1.11 0.00 0.00 175.55 174.72 1dux s LYS 84 N -3.79 0.01 -0.14 -0.62 2.20 0.55 -0.82 119.74 117.12 1dux s LYS 84 Ca 0.24 0.41 -0.29 0.00 -0.36 0.00 0.00 55.97 55.96 1dux s LYS 84 Cb 0.05 -0.30 -0.01 0.00 -1.51 0.00 0.00 37.83 36.06 1dux s LYS 84 CO 0.13 -0.25 1.11 -0.06 -0.36 0.00 0.00 175.35 175.92 1dux s PHE 85 N 1.75 3.26 -0.11 4.03 0.08 0.26 -1.36 117.98 125.89 1dux s PHE 85 Ca -0.02 1.35 0.16 0.00 0.12 0.00 0.00 56.93 58.54 1dux s PHE 85 Cb -0.12 -3.33 0.17 0.00 -0.57 0.00 0.00 43.02 39.17 1dux s PHE 85 CO -0.05 -0.85 1.49 -0.39 -0.10 0.00 0.00 175.22 175.32 1dux h VAL 86 N 5.25 0.84 -3.58 -0.44 -1.51 -1.52 -3.42 116.25 111.88 1dux h VAL 86 Ca -0.28 -2.09 -0.71 0.00 -1.23 0.00 0.00 66.70 62.40 1dux h VAL 86 Cb 1.12 2.34 -0.23 0.00 -2.13 0.00 0.00 31.29 32.39 1dux h VAL 86 CO 0.92 0.46 -0.49 -0.44 -1.23 0.00 0.00 177.57 176.79 1dux s SER 87 N -6.44 5.83 -0.08 4.19 0.01 -1.26 -5.01 113.70 110.94 1dux s SER 87 Ca 0.03 -0.88 -0.08 0.00 1.31 0.00 0.00 55.95 56.34 1dux s SER 87 Cb 0.08 -2.06 -0.03 0.00 0.21 0.00 0.00 66.02 64.21 1dux s SER 87 CO 0.73 -0.37 0.29 0.00 0.41 0.00 0.00 173.24 174.30 1dux n TYR 88 N 5.04 0.26 -1.09 2.43 9.36 -1.26 -4.63 117.16 127.28 1dux n TYR 88 Ca -0.12 0.17 -0.25 0.00 3.32 0.00 0.00 57.90 61.03 1dux n TYR 88 Cb 0.47 -0.37 -0.11 0.00 -0.63 0.00 0.00 39.34 38.71 1dux n TYR 88 CO 0.00 0.00 0.00 -2.30 0.22 0.00 0.00 176.86 174.78 1dux n PRO 89 N 0.81 0.04 0.00 2.98 -0.02 -1.26 -5.15 135.00 132.40 1dux n PRO 89 Ca 0.06 -1.23 0.07 0.00 -2.02 0.00 0.00 63.50 60.39 1dux n PRO 89 Cb -0.01 -3.03 0.06 0.00 -0.02 0.00 0.00 33.50 30.50 1dux n PRO 89 CO 0.00 0.00 0.00 -1.91 1.98 0.00 0.00 175.50 175.57