#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a03 h ALA 2 N 0.00 1.39 -0.31 3.04 0.00 -2.05 -3.38 119.26 117.94 1a03 h ALA 2 Ca 0.00 -0.18 0.03 0.00 0.00 0.00 0.00 54.91 54.76 1a03 h ALA 2 Cb 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.72 1a03 h ALA 2 CO 0.00 0.24 -0.18 0.43 0.00 0.00 0.00 179.25 179.74 1a03 n SER 3 N -3.89 -0.33 -0.33 0.00 7.64 -1.26 -0.32 113.62 115.13 1a03 n SER 3 Ca -0.02 0.89 0.05 0.00 1.01 0.00 0.00 58.87 60.79 1a03 n SER 3 Cb 0.29 -0.24 0.20 0.00 -1.01 0.00 0.00 64.21 63.45 1a03 n SER 3 CO 0.00 0.00 0.00 1.55 -3.01 0.00 0.00 175.04 173.58 1a03 h PRO 4 N 0.00 0.89 0.26 1.43 0.13 -1.99 0.22 132.00 132.94 1a03 h PRO 4 Ca 0.05 -0.05 -0.01 0.00 -0.87 0.00 0.00 66.00 65.11 1a03 h PRO 4 Cb 0.13 -0.20 0.00 0.00 0.13 0.00 0.00 31.00 31.06 1a03 h PRO 4 CO -0.29 0.59 -0.12 -0.07 -0.23 0.00 0.00 178.00 177.87 1a03 h LEU 5 N 0.92 -0.29 -1.37 1.56 -0.00 -0.94 0.59 115.31 115.78 1a03 h LEU 5 Ca 0.44 -0.15 -0.05 0.00 -0.00 0.00 0.00 57.88 58.12 1a03 h LEU 5 Cb 0.39 0.08 -0.01 0.00 -0.00 0.00 0.00 40.66 41.11 1a03 h LEU 5 CO -0.25 -0.01 -0.13 -2.24 -0.00 0.00 0.00 178.44 175.82 1a03 h ASP 6 N -0.59 0.25 -0.57 -0.43 3.04 -0.71 -0.07 116.42 117.34 1a03 h ASP 6 Ca -0.04 -0.05 -0.04 0.00 -3.24 0.00 0.00 57.03 53.66 1a03 h ASP 6 Cb 0.42 -0.06 -0.02 0.00 -1.04 0.00 0.00 39.33 38.63 1a03 h ASP 6 CO 0.06 0.41 0.20 1.56 -2.04 0.00 0.00 179.24 179.43 1a03 h GLN 7 N 0.25 0.87 -0.21 4.15 4.20 -0.46 0.22 115.11 124.12 1a03 h GLN 7 Ca 0.05 -0.17 -0.01 0.00 0.06 0.00 0.00 58.65 58.58 1a03 h GLN 7 Cb 0.39 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.02 1a03 h GLN 7 CO 0.02 0.77 0.09 0.00 -0.67 0.00 0.00 178.83 179.04 1a03 h ALA 8 N 1.06 0.27 -0.44 3.87 0.00 0.38 0.28 119.26 124.69 1a03 h ALA 8 Ca 0.19 -0.10 0.06 0.00 0.00 0.00 0.00 54.91 55.06 1a03 h ALA 8 Cb 0.24 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.90 1a03 h ALA 8 CO -0.01 -0.15 0.13 0.82 0.00 0.00 0.00 179.25 180.04 1a03 h ILE 9 N 0.19 0.82 -0.69 0.00 2.04 -0.99 -0.82 117.51 118.06 1a03 h ILE 9 Ca 0.07 -0.10 0.14 0.00 1.00 0.00 0.00 64.86 65.98 1a03 h ILE 9 Cb 0.15 0.52 -0.13 0.00 -0.74 0.00 0.00 36.82 36.63 1a03 h ILE 9 CO -0.01 0.05 -0.12 1.23 0.00 0.00 0.00 178.15 179.30 1a03 h GLY 10 N 0.28 0.57 0.91 5.37 0.00 0.09 0.45 103.07 110.74 1a03 h GLY 10 Ca 0.21 0.19 -0.02 0.00 0.00 0.00 0.00 47.33 47.71 1a03 h GLY 10 CO -0.24 -0.26 0.11 -2.00 0.00 0.00 0.00 176.54 174.15 1a03 h LEU 11 N 0.03 0.39 0.32 3.11 5.85 0.55 0.29 115.31 125.85 1a03 h LEU 11 Ca 0.34 -0.17 0.00 0.00 0.84 0.00 0.00 57.88 58.89 1a03 h LEU 11 Cb 0.54 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.45 1a03 h LEU 11 CO -0.68 0.46 -0.33 -0.07 -0.34 0.00 0.00 178.44 177.48 1a03 h LEU 12 N 0.31 -0.89 -1.51 2.25 3.38 -0.34 0.58 115.31 119.08 1a03 h LEU 12 Ca 0.09 0.08 -0.04 0.00 0.09 0.00 0.00 57.88 58.10 1a03 h LEU 12 Cb 0.19 0.30 -0.01 0.00 0.09 0.00 0.00 40.66 41.24 1a03 h LEU 12 CO -0.01 -0.46 -0.17 0.16 0.09 0.00 0.00 178.44 178.06 1a03 h ILE 13 N -0.68 1.16 0.53 1.22 -0.00 -0.84 -1.02 117.51 117.87 1a03 h ILE 13 Ca -0.02 -0.73 -0.03 0.00 -0.00 0.00 0.00 64.86 64.09 1a03 h ILE 13 Cb 0.62 1.29 0.01 0.00 -0.00 0.00 0.00 36.82 38.74 1a03 h ILE 13 CO -0.07 0.22 -0.25 1.23 -0.00 0.00 0.00 178.15 179.27 1a03 h GLY 14 N 0.66 -0.74 1.01 0.16 0.00 0.05 0.37 103.07 104.58 1a03 h GLY 14 Ca 0.02 0.27 -0.00 0.00 0.00 0.00 0.00 47.33 47.62 1a03 h GLY 14 CO 0.02 -0.27 0.45 1.19 0.00 0.00 0.00 176.54 177.93 1a03 h ILE 15 N -0.86 1.20 -0.58 2.60 -0.00 -0.76 -0.91 117.51 118.20 1a03 h ILE 15 Ca -0.07 -0.43 0.08 0.00 -0.00 0.00 0.00 64.86 64.44 1a03 h ILE 15 Cb 0.60 0.18 -0.07 0.00 -0.00 0.00 0.00 36.82 37.54 1a03 h ILE 15 CO 0.12 0.21 0.23 0.15 -0.00 0.00 0.00 178.15 178.85 1a03 h PHE 16 N 0.99 0.40 -0.89 2.19 3.04 -1.10 -2.56 116.94 119.01 1a03 h PHE 16 Ca 0.26 0.03 0.16 0.00 3.98 0.00 0.00 57.97 62.40 1a03 h PHE 16 Cb -0.05 -0.09 -0.07 0.00 2.56 0.00 0.00 35.95 38.30 1a03 h PHE 16 CO -0.01 0.12 0.58 1.25 -2.02 0.00 0.00 178.31 178.23 1a03 h HIS 17 N 0.42 0.76 -0.93 0.41 2.76 0.12 0.67 115.15 119.36 1a03 h HIS 17 Ca 0.29 0.02 0.15 0.00 -2.20 0.00 0.00 60.37 58.63 1a03 h HIS 17 Cb 0.32 -0.24 -0.10 0.00 1.55 0.00 0.00 27.41 28.95 1a03 h HIS 17 CO -0.16 0.26 0.53 -0.22 -1.30 0.00 0.00 177.93 177.04 1a03 h LYS 18 N 0.62 0.73 0.01 5.26 1.63 -1.20 0.11 116.57 123.73 1a03 h LYS 18 Ca 0.46 -0.04 -0.00 0.00 -0.85 0.00 0.00 60.65 60.21 1a03 h LYS 18 Cb 0.83 -0.16 0.00 0.00 -0.60 0.00 0.00 32.23 32.29 1a03 h LYS 18 CO -0.21 0.48 -0.00 1.88 -3.45 0.00 0.00 179.45 178.15 1a03 h TYR 19 N 0.75 -0.01 -1.02 1.91 0.05 -1.08 -3.37 116.97 114.21 1a03 h TYR 19 Ca 0.50 -0.00 0.26 0.00 0.05 0.00 0.00 58.73 59.54 1a03 h TYR 19 Cb 0.68 0.00 -0.12 0.00 1.01 0.00 0.00 36.73 38.31 1a03 h TYR 19 CO -0.05 0.81 0.62 0.77 -1.05 0.00 0.00 178.16 179.27 1a03 h SER 20 N -0.96 0.59 -1.11 3.88 0.02 -0.36 -0.47 113.55 115.13 1a03 h SER 20 Ca -0.00 0.12 0.34 0.00 -0.84 0.00 0.00 61.79 61.41 1a03 h SER 20 Cb 0.82 0.03 -0.12 0.00 0.14 0.00 0.00 62.40 63.27 1a03 h SER 20 CO 0.00 0.08 0.69 1.23 -1.14 0.00 0.00 176.83 177.69 1a03 h GLY 21 N 0.50 1.55 2.00 -3.77 0.00 -0.85 0.30 103.07 102.79 1a03 h GLY 21 Ca 0.64 -0.19 -0.00 0.00 0.00 0.00 0.00 47.33 47.78 1a03 h GLY 21 CO -0.43 -0.34 -0.00 0.50 0.00 0.00 0.00 176.54 176.27 1a03 h LYS 22 N 0.28 0.00 -0.48 4.80 1.57 -1.31 0.44 116.57 121.87 1a03 h LYS 22 Ca 0.71 0.00 -0.34 0.00 -1.87 0.00 0.00 60.65 59.15 1a03 h LYS 22 Cb 1.88 0.00 -0.36 0.00 0.08 0.00 0.00 32.23 33.83 1a03 h LYS 22 CO -0.44 0.00 -0.89 0.39 -0.57 0.00 0.00 179.45 177.94 1a03 n GLU 23 N -3.21 2.41 0.00 3.15 1.02 0.93 -5.09 120.64 119.85 1a03 n GLU 23 Ca -0.03 -3.64 0.00 0.00 -0.02 0.00 0.00 57.16 53.47 1a03 n GLU 23 Cb 0.09 -1.77 0.00 0.00 -0.02 0.00 0.00 31.44 29.74 1a03 n GLU 23 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1a03 n GLY 24 N -0.62 1.13 0.04 0.62 0.00 0.14 -0.97 105.19 105.53 1a03 n GLY 24 Ca 0.25 0.61 0.12 0.00 0.00 0.00 0.00 46.02 47.01 1a03 n GLY 24 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1a03 n ASP 25 N 6.83 0.59 -4.58 1.61 2.03 -1.26 -3.51 116.55 118.26 1a03 n ASP 25 Ca 0.00 -0.36 -0.33 0.00 0.52 0.00 0.00 54.79 54.62 1a03 n ASP 25 Cb 0.00 0.24 -0.04 0.00 -0.72 0.00 0.00 41.12 40.60 1a03 n ASP 25 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1a03 s LYS 26 N -2.92 3.04 -1.05 -0.67 1.02 -0.14 -4.82 119.74 114.19 1a03 s LYS 26 Ca 0.13 -1.33 -0.20 0.00 0.02 0.00 0.00 55.97 54.59 1a03 s LYS 26 Cb 0.18 -5.33 -0.08 0.00 -0.52 0.00 0.00 37.83 32.08 1a03 s LYS 26 CO 0.67 -3.27 1.98 0.72 -0.92 0.00 0.00 175.35 174.54 1a03 n HIS 27 N 12.11 2.67 -4.38 3.18 8.25 -1.26 -4.67 115.22 131.12 1a03 n HIS 27 Ca 0.45 -2.14 -0.20 0.00 -0.26 0.00 0.00 57.72 55.58 1a03 n HIS 27 Cb 0.47 -2.14 -0.10 0.00 1.12 0.00 0.00 29.99 29.33 1a03 n HIS 27 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 1a03 s THR 28 N 5.43 1.86 -1.17 1.59 -4.23 -1.26 -4.10 115.64 113.76 1a03 s THR 28 Ca 0.56 -2.24 -0.12 0.00 -1.18 0.00 0.00 61.69 58.72 1a03 s THR 28 Cb 0.11 -2.14 0.21 0.00 1.34 0.00 0.00 72.50 72.03 1a03 s THR 28 CO 0.07 -0.53 1.30 -0.76 -0.54 0.00 0.00 174.62 174.16 1a03 s LEU 29 N -3.37 5.58 0.44 4.79 1.02 0.96 -4.77 118.68 123.33 1a03 s LEU 29 Ca 0.25 -3.23 -0.02 0.00 0.02 0.00 0.00 54.13 51.15 1a03 s LEU 29 Cb -0.01 -2.32 -0.02 0.00 0.02 0.00 0.00 46.19 43.86 1a03 s LEU 29 CO 0.09 -0.57 0.69 -0.44 0.02 0.00 0.00 176.35 176.14 1a03 s SER 30 N 2.23 6.06 0.30 2.29 0.01 -1.26 -0.58 113.70 122.75 1a03 s SER 30 Ca 0.38 0.54 0.06 0.00 1.31 0.00 0.00 55.95 58.24 1a03 s SER 30 Cb -0.06 -1.88 0.81 0.00 0.21 0.00 0.00 66.02 65.10 1a03 s SER 30 CO -0.03 -0.58 1.68 0.50 0.41 0.00 0.00 173.24 175.21 1a03 h LYS 31 N 0.40 0.33 -0.52 12.44 3.64 -0.88 0.50 116.57 132.48 1a03 h LYS 31 Ca -0.47 -0.02 0.04 0.00 -1.27 0.00 0.00 60.65 58.93 1a03 h LYS 31 Cb 1.23 -0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 32.93 1a03 h LYS 31 CO 0.60 0.22 0.27 0.87 -2.27 0.00 0.00 179.45 179.13 1a03 h LYS 32 N 0.34 0.50 -0.41 1.90 1.57 -1.94 0.68 116.57 119.22 1a03 h LYS 32 Ca 0.60 -0.03 -0.12 0.00 -1.87 0.00 0.00 60.65 59.23 1a03 h LYS 32 Cb 1.22 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 33.40 1a03 h LYS 32 CO -0.58 0.33 -0.23 0.93 -0.57 0.00 0.00 179.45 179.34 1a03 h GLU 33 N 0.52 0.88 0.04 3.15 3.07 -0.45 -0.40 114.58 121.39 1a03 h GLU 33 Ca 0.23 -0.40 0.03 0.00 -0.50 0.00 0.00 59.36 58.72 1a03 h GLU 33 Cb 0.13 -0.02 -0.05 0.00 -0.84 0.00 0.00 28.75 27.97 1a03 h GLU 33 CO -0.15 1.04 -0.32 -0.07 -1.40 0.00 0.00 179.01 178.11 1a03 h LEU 34 N 0.70 -0.95 -0.17 1.33 4.07 -0.63 0.18 115.31 119.83 1a03 h LEU 34 Ca 0.09 0.12 0.05 0.00 0.08 0.00 0.00 57.88 58.22 1a03 h LEU 34 Cb 0.80 0.38 -0.07 0.00 1.08 0.00 0.00 40.66 42.85 1a03 h LEU 34 CO 0.07 -0.39 -0.31 0.50 -1.08 0.00 0.00 178.44 177.22 1a03 h LYS 35 N -0.50 -0.36 -0.68 1.13 3.11 -0.76 0.46 116.57 118.99 1a03 h LYS 35 Ca 0.05 0.02 -0.02 0.00 -2.81 0.00 0.00 60.65 57.90 1a03 h LYS 35 Cb 0.57 0.08 -0.03 0.00 -1.00 0.00 0.00 32.23 31.85 1a03 h LYS 35 CO -0.24 -0.24 0.35 1.49 -2.81 0.00 0.00 179.45 178.00 1a03 h GLU 36 N -0.37 0.96 0.39 1.90 4.57 -0.76 0.12 114.58 121.38 1a03 h GLU 36 Ca 0.11 -0.12 -0.02 0.00 -1.18 0.00 0.00 59.36 58.14 1a03 h GLU 36 Cb 0.54 -0.18 0.00 0.00 -0.16 0.00 0.00 28.75 28.95 1a03 h GLU 36 CO -0.37 0.74 -0.20 1.25 -1.18 0.00 0.00 179.01 179.24 1a03 h LEU 37 N 0.93 -0.49 -0.20 1.64 5.85 -0.22 0.85 115.31 123.67 1a03 h LEU 37 Ca 0.24 0.02 0.04 0.00 0.84 0.00 0.00 57.88 59.02 1a03 h LEU 37 Cb 0.07 0.14 -0.04 0.00 0.37 0.00 0.00 40.66 41.20 1a03 h LEU 37 CO -0.03 -0.34 -0.05 0.40 -0.34 0.00 0.00 178.44 178.07 1a03 h ILE 38 N -0.55 0.80 -0.11 4.05 2.04 -0.64 0.14 117.51 123.24 1a03 h ILE 38 Ca -0.05 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.86 1a03 h ILE 38 Cb 0.43 0.80 -0.06 0.00 -0.74 0.00 0.00 36.82 37.25 1a03 h ILE 38 CO 0.07 0.00 -0.27 -0.61 0.00 0.00 0.00 178.15 177.35 1a03 h GLN 39 N -0.00 -0.34 -0.21 2.37 4.15 -0.65 0.25 115.11 120.67 1a03 h GLN 39 Ca 0.10 0.02 -0.08 0.00 0.77 0.00 0.00 58.65 59.46 1a03 h GLN 39 Cb 0.15 0.08 -0.00 0.00 0.21 0.00 0.00 27.48 27.91 1a03 h GLN 39 CO -0.21 -0.22 -0.18 -0.22 -1.93 0.00 0.00 178.83 176.07 1a03 h LYS 40 N -0.35 0.50 -0.81 1.69 3.64 -0.42 -2.74 116.57 118.09 1a03 h LYS 40 Ca 0.09 -0.25 -0.00 0.00 -1.27 0.00 0.00 60.65 59.22 1a03 h LYS 40 Cb 0.49 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.27 1a03 h LYS 40 CO -0.31 0.83 0.50 1.49 -2.27 0.00 0.00 179.45 179.69 1a03 h GLU 41 N 0.19 1.09 0.00 1.90 4.57 -0.67 -3.46 114.58 118.20 1a03 h GLU 41 Ca 0.04 -0.09 0.00 0.00 -1.18 0.00 0.00 59.36 58.13 1a03 h GLU 41 Cb 0.72 -0.23 0.00 0.00 -0.16 0.00 0.00 28.75 29.08 1a03 h GLU 41 CO 0.05 0.75 0.00 -0.11 -1.18 0.00 0.00 179.01 178.51 1a03 n LEU 42 N -4.39 0.00 0.00 1.64 7.94 0.87 -4.72 117.00 118.35 1a03 n LEU 42 Ca 0.09 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.99 1a03 n LEU 42 Cb 0.05 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.00 1a03 n LEU 42 CO 0.37 0.00 0.00 1.07 -1.11 0.00 0.00 177.39 177.72 1a03 n THR 43 N 0.00 0.00 0.13 1.96 5.66 -1.26 -4.92 114.28 115.84 1a03 n THR 43 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1a03 n THR 43 Cb 0.00 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 68.78 1a03 n THR 43 CO 0.00 0.00 0.00 -0.38 -3.05 0.00 0.00 175.07 171.64 1a03 n ILE 44 N -0.05 0.00 -3.86 1.09 2.08 -1.26 -5.04 119.36 112.32 1a03 n ILE 44 Ca 0.00 0.00 -0.09 0.00 0.56 0.00 0.00 62.75 63.22 1a03 n ILE 44 Cb 0.00 -0.48 -0.05 0.00 -0.75 0.00 0.00 39.64 38.36 1a03 n ILE 44 CO 0.00 0.00 0.00 -0.83 0.56 0.00 0.00 176.55 176.28 1a03 s GLY 45 N -4.90 0.18 0.00 7.39 0.00 -1.05 -5.01 107.32 103.94 1a03 s GLY 45 Ca 0.00 -0.53 -0.06 0.00 0.00 0.00 0.00 44.72 44.14 1a03 s GLY 45 CO 0.00 -0.46 3.43 -1.14 0.00 0.00 0.00 173.10 174.94 1a03 n SER 46 N -0.33 4.93 0.00 1.64 3.41 -1.26 -3.50 113.62 118.51 1a03 n SER 46 Ca -0.07 -2.42 0.00 0.00 -0.26 0.00 0.00 58.87 56.12 1a03 n SER 46 Cb 0.62 -1.33 0.00 0.00 -0.26 0.00 0.00 64.21 63.24 1a03 n SER 46 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 1a03 n LYS 47 N 2.52 0.00 -1.66 4.33 3.00 -1.26 -4.91 118.16 120.19 1a03 n LYS 47 Ca 0.40 0.00 -0.44 0.00 -0.00 0.00 0.00 58.31 58.27 1a03 n LYS 47 Cb 0.86 0.00 -0.04 0.00 0.00 0.00 0.00 35.03 35.86 1a03 n LYS 47 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 1a03 n LEU 48 N 0.00 3.82 0.00 3.14 7.94 -1.23 -0.69 117.00 129.98 1a03 n LEU 48 Ca 0.00 0.86 0.00 0.00 -1.11 0.00 0.00 56.01 55.76 1a03 n LEU 48 Cb 0.00 -1.47 0.00 0.00 0.53 0.00 0.00 43.42 42.48 1a03 n LEU 48 CO 0.00 0.03 0.00 1.67 -1.11 0.00 0.00 177.39 177.98 1a03 n GLN 49 N 7.37 0.00 0.17 1.96 7.27 -1.26 -2.52 117.38 130.37 1a03 n GLN 49 Ca 0.22 0.00 0.07 0.00 0.07 0.00 0.00 57.00 57.36 1a03 n GLN 49 Cb 0.37 0.00 0.57 0.00 2.41 0.00 0.00 30.24 33.59 1a03 n GLN 49 CO 0.00 0.00 0.00 -0.44 0.07 0.00 0.00 177.06 176.69 1a03 h ASP 50 N 0.00 0.15 -0.77 1.69 5.19 -1.59 0.46 116.42 121.54 1a03 h ASP 50 Ca 0.00 -0.00 0.09 0.00 -0.62 0.00 0.00 57.03 56.50 1a03 h ASP 50 Cb 0.00 -0.04 -0.07 0.00 0.18 0.00 0.00 39.33 39.40 1a03 h ASP 50 CO 0.00 0.11 0.42 0.00 -3.12 0.00 0.00 179.24 176.65 1a03 h ALA 51 N 1.91 1.09 -0.44 3.45 0.00 -1.16 0.18 119.26 124.29 1a03 h ALA 51 Ca 0.06 0.04 -0.11 0.00 0.00 0.00 0.00 54.91 54.90 1a03 h ALA 51 Cb 0.02 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1a03 h ALA 51 CO -0.01 0.03 -0.18 0.93 0.00 0.00 0.00 179.25 180.02 1a03 h GLU 52 N 0.70 0.85 -0.21 0.00 5.08 -0.43 0.20 114.58 120.77 1a03 h GLU 52 Ca 0.38 -0.33 -0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1a03 h GLU 52 Cb 0.37 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.56 1a03 h GLU 52 CO -0.26 0.96 0.13 0.82 -1.00 0.00 0.00 179.01 179.66 1a03 h ILE 53 N 0.75 1.08 0.01 3.13 2.04 0.36 0.16 117.51 125.03 1a03 h ILE 53 Ca 0.11 -0.17 0.02 0.00 1.00 0.00 0.00 64.86 65.82 1a03 h ILE 53 Cb 0.70 0.81 -0.02 0.00 -0.74 0.00 0.00 36.82 37.57 1a03 h ILE 53 CO 0.05 0.07 -0.12 0.58 0.00 0.00 0.00 178.15 178.74 1a03 h VAL 54 N 0.27 0.70 -0.50 1.67 2.07 -0.58 0.32 116.25 120.20 1a03 h VAL 54 Ca 0.08 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.66 1a03 h VAL 54 Cb 0.00 0.70 -0.05 0.00 -1.52 0.00 0.00 31.29 30.42 1a03 h VAL 54 CO -0.01 0.00 0.19 0.50 0.02 0.00 0.00 177.57 178.26 1a03 h LYS 55 N -0.21 0.36 0.42 1.57 3.64 -0.68 0.13 116.57 121.81 1a03 h LYS 55 Ca 0.04 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.39 1a03 h LYS 55 Cb 0.26 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 31.98 1a03 h LYS 55 CO -0.11 0.24 -0.36 1.25 -2.27 0.00 0.00 179.45 178.20 1a03 h LEU 56 N 0.37 -0.96 -0.25 5.20 5.85 -0.35 0.68 115.31 125.85 1a03 h LEU 56 Ca 0.24 0.08 0.05 0.00 0.84 0.00 0.00 57.88 59.08 1a03 h LEU 56 Cb 0.23 0.31 -0.05 0.00 0.37 0.00 0.00 40.66 41.52 1a03 h LEU 56 CO -0.23 -0.52 -0.08 -0.03 -0.34 0.00 0.00 178.44 177.24 1a03 h MET 57 N -0.79 -0.03 -0.03 1.25 4.05 -0.55 0.48 114.93 119.31 1a03 h MET 57 Ca -0.04 0.00 0.04 0.00 -0.28 0.00 0.00 59.70 59.42 1a03 h MET 57 Cb 0.69 0.01 -0.05 0.00 -0.80 0.00 0.00 31.60 31.44 1a03 h MET 57 CO -0.03 -0.02 -0.30 -0.44 0.23 0.00 0.00 176.91 176.35 1a03 h ASP 58 N -0.04 -0.91 0.32 1.39 3.32 -0.60 0.95 116.42 120.85 1a03 h ASP 58 Ca 0.12 0.12 -0.00 0.00 0.02 0.00 0.00 57.03 57.29 1a03 h ASP 58 Cb 0.22 0.37 -0.03 0.00 0.22 0.00 0.00 39.33 40.12 1a03 h ASP 58 CO -0.27 -0.36 -0.45 -0.78 -1.72 0.00 0.00 179.24 175.65 1a03 h ASP 59 N -0.43 -1.29 -0.70 6.45 3.58 -0.40 -2.80 116.42 120.83 1a03 h ASP 59 Ca 0.07 0.12 0.15 0.00 0.42 0.00 0.00 57.03 57.79 1a03 h ASP 59 Cb 0.53 0.45 -0.11 0.00 1.72 0.00 0.00 39.33 41.93 1a03 h ASP 59 CO -0.28 -0.55 0.15 -0.07 -2.88 0.00 0.00 179.24 175.61 1a03 h LEU 60 N -0.80 -0.02 -2.30 2.28 3.38 -0.71 -1.31 115.31 115.82 1a03 h LEU 60 Ca -0.04 0.14 0.04 0.00 0.09 0.00 0.00 57.88 58.11 1a03 h LEU 60 Cb 0.73 0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.68 1a03 h LEU 60 CO -0.13 -0.04 0.21 -0.78 0.09 0.00 0.00 178.44 177.79 1a03 h ASP 61 N 0.25 0.00 -0.11 -0.43 3.58 -0.53 -0.17 116.42 119.01 1a03 h ASP 61 Ca 0.39 0.00 0.03 0.00 0.42 0.00 0.00 57.03 57.87 1a03 h ASP 61 Cb 0.65 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.69 1a03 h ASP 61 CO -0.50 0.00 0.09 0.03 -2.88 0.00 0.00 179.24 175.98 1a03 h ARG 62 N 0.00 0.00 0.00 0.28 -0.00 -1.19 0.22 114.38 113.69 1a03 h ARG 62 Ca 0.06 0.00 -0.06 0.00 -0.50 0.00 0.00 59.98 59.48 1a03 h ARG 62 Cb 0.47 0.00 -0.01 0.00 0.00 0.00 0.00 29.97 30.43 1a03 h ARG 62 CO -0.00 0.00 -0.28 -0.97 0.00 0.00 0.00 179.97 178.72 1a03 h ASN 63 N 0.00 0.00 -0.86 7.04 -1.24 -1.20 -3.49 115.58 115.84 1a03 h ASN 63 Ca 0.05 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.06 1a03 h ASN 63 Cb 0.23 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.28 1a03 h ASN 63 CO -0.00 0.28 0.00 1.17 -1.29 0.00 0.00 177.43 177.59 1a03 n LYS 64 N -4.11 0.00 -0.96 6.67 4.81 0.77 -4.91 118.16 120.43 1a03 n LYS 64 Ca -0.02 0.14 -0.23 0.00 -0.87 0.00 0.00 58.31 57.34 1a03 n LYS 64 Cb 0.34 -0.02 -0.07 0.00 0.02 0.00 0.00 35.03 35.29 1a03 n LYS 64 CO 0.00 0.00 0.00 -0.40 1.17 0.00 0.00 177.40 178.17 1a03 n ASP 65 N 0.00 5.94 0.00 3.14 5.75 -1.26 -4.07 116.55 126.06 1a03 n ASP 65 Ca 0.00 -2.39 0.00 0.00 -0.01 0.00 0.00 54.79 52.39 1a03 n ASP 65 Cb 0.00 -1.27 0.00 0.00 -1.03 0.00 0.00 41.12 38.82 1a03 n ASP 65 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1a03 n GLN 66 N 3.34 0.00 -3.84 0.11 6.02 -1.26 -4.58 117.38 117.16 1a03 n GLN 66 Ca 0.52 0.00 -0.34 0.00 -0.01 0.00 0.00 57.00 57.17 1a03 n GLN 66 Cb 0.42 -0.08 -0.12 0.00 1.02 0.00 0.00 30.24 31.47 1a03 n GLN 66 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 1a03 s GLU 67 N -0.39 2.10 -0.04 -1.09 0.41 -1.26 -0.27 118.70 118.17 1a03 s GLU 67 Ca 0.00 -2.28 -0.14 0.00 -0.41 0.00 0.00 54.97 52.14 1a03 s GLU 67 Cb 0.00 -3.50 -0.05 0.00 -1.78 0.00 0.00 34.13 28.80 1a03 s GLU 67 CO 0.00 -1.09 0.36 0.08 -0.49 0.00 0.00 175.26 174.12 1a03 s VAL 68 N 0.32 5.13 0.32 2.63 1.01 0.25 -4.95 120.40 125.10 1a03 s VAL 68 Ca 0.14 0.73 -0.05 0.00 0.00 0.00 0.00 61.98 62.80 1a03 s VAL 68 Cb -0.22 -3.67 -0.05 0.00 0.00 0.00 0.00 36.38 32.44 1a03 s VAL 68 CO -0.03 0.56 0.59 0.21 0.00 0.00 0.00 175.10 176.42 1a03 s ASN 69 N -0.87 6.43 0.30 3.32 2.47 -1.26 -0.03 114.94 125.30 1a03 s ASN 69 Ca 0.22 0.74 0.02 0.00 0.42 0.00 0.00 52.86 54.27 1a03 s ASN 69 Cb -0.16 -2.16 0.75 0.00 -1.45 0.00 0.00 41.25 38.24 1a03 s ASN 69 CO 0.11 -0.25 1.59 0.15 -3.72 0.00 0.00 177.10 174.99 1a03 h PHE 70 N 1.48 0.09 -0.98 0.43 3.04 -1.93 0.13 116.94 119.20 1a03 h PHE 70 Ca -0.48 0.06 0.18 0.00 3.98 0.00 0.00 57.97 61.71 1a03 h PHE 70 Cb 1.19 0.11 -0.09 0.00 2.56 0.00 0.00 35.95 39.72 1a03 h PHE 70 CO 0.57 -0.37 0.61 0.37 -2.02 0.00 0.00 178.31 177.47 1a03 h GLN 71 N 0.06 0.72 -0.29 1.11 5.75 -1.93 -0.56 115.11 119.96 1a03 h GLN 71 Ca 0.59 -0.04 -0.08 0.00 -0.15 0.00 0.00 58.65 58.96 1a03 h GLN 71 Cb 1.22 -0.16 -0.01 0.00 1.07 0.00 0.00 27.48 29.60 1a03 h GLN 71 CO -0.83 0.47 -0.13 0.93 -2.65 0.00 0.00 178.83 176.62 1a03 h GLU 72 N 0.74 0.61 -0.04 1.69 4.39 -1.12 0.25 114.58 121.10 1a03 h GLU 72 Ca 0.53 -0.26 0.04 0.00 0.34 0.00 0.00 59.36 60.01 1a03 h GLU 72 Cb 0.86 -0.02 -0.06 0.00 -0.10 0.00 0.00 28.75 29.43 1a03 h GLU 72 CO -0.31 0.84 -0.36 -0.92 -1.16 0.00 0.00 179.01 177.11 1a03 h TYR 73 N 0.36 -0.99 -0.23 4.33 5.03 -1.20 0.13 116.97 124.41 1a03 h TYR 73 Ca 0.07 0.03 -0.14 0.00 2.58 0.00 0.00 58.73 61.27 1a03 h TYR 73 Cb 0.65 0.44 -0.01 0.00 1.55 0.00 0.00 36.73 39.36 1a03 h TYR 73 CO 0.06 -0.44 -0.46 0.97 -1.32 0.00 0.00 178.16 176.97 1a03 h ILE 74 N -0.49 1.31 -0.82 1.81 6.09 -1.00 -0.10 117.51 124.31 1a03 h ILE 74 Ca 0.07 -1.66 -0.03 0.00 -1.37 0.00 0.00 64.86 61.87 1a03 h ILE 74 Cb 0.59 1.63 -0.04 0.00 0.47 0.00 0.00 36.82 39.47 1a03 h ILE 74 CO -0.31 0.52 0.39 0.74 -3.07 0.00 0.00 178.15 176.42 1a03 h THR 75 N 0.47 1.25 -0.88 2.19 2.02 -0.30 0.13 112.91 117.79 1a03 h THR 75 Ca 0.03 -0.71 -0.02 0.00 0.77 0.00 0.00 66.41 66.48 1a03 h THR 75 Cb 0.98 0.21 -0.04 0.00 -1.74 0.00 0.00 68.15 67.55 1a03 h THR 75 CO 0.09 0.30 0.49 0.15 0.37 0.00 0.00 175.52 176.92 1a03 h PHE 76 N 1.16 1.21 -0.25 3.16 3.57 -0.26 0.20 116.94 125.74 1a03 h PHE 76 Ca 0.28 -0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.80 1a03 h PHE 76 Cb 0.12 -0.39 -0.04 0.00 2.79 0.00 0.00 35.95 38.42 1a03 h PHE 76 CO 0.01 0.83 -0.05 1.25 -2.23 0.00 0.00 178.31 178.13 1a03 h LEU 77 N 1.24 -0.20 -0.23 0.59 6.46 0.55 0.10 115.31 123.82 1a03 h LEU 77 Ca 0.31 0.07 0.06 0.00 -0.12 0.00 0.00 57.88 58.20 1a03 h LEU 77 Cb 0.02 0.14 -0.07 0.00 -0.73 0.00 0.00 40.66 40.02 1a03 h LEU 77 CO -0.05 -0.07 -0.36 1.23 -0.62 0.00 0.00 178.44 178.57 1a03 h GLY 78 N 0.02 -0.47 0.79 3.75 0.00 -0.13 0.12 103.07 107.14 1a03 h GLY 78 Ca 0.12 0.45 0.05 0.00 0.00 0.00 0.00 47.33 47.95 1a03 h GLY 78 CO -0.24 -0.21 0.50 0.00 0.00 0.00 0.00 176.54 176.59 1a03 h ALA 79 N 0.43 1.09 0.21 3.60 0.00 0.09 0.12 119.26 124.80 1a03 h ALA 79 Ca 0.12 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1a03 h ALA 79 Cb 0.57 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1a03 h ALA 79 CO -0.44 0.27 -0.10 1.25 0.00 0.00 0.00 179.25 180.23 1a03 h LEU 80 N 0.95 -0.24 -0.45 0.00 5.85 -0.53 -3.32 115.31 117.57 1a03 h LEU 80 Ca 0.34 -0.25 0.07 0.00 0.84 0.00 0.00 57.88 58.88 1a03 h LEU 80 Cb 0.10 0.06 -0.06 0.00 0.37 0.00 0.00 40.66 41.13 1a03 h LEU 80 CO -0.15 0.15 0.09 0.00 -0.34 0.00 0.00 178.44 178.19 1a03 h ALA 81 N -0.02 0.50 0.00 1.25 0.00 -0.38 -3.00 119.26 117.61 1a03 h ALA 81 Ca -0.03 0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1a03 h ALA 81 Cb 0.48 0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1a03 h ALA 81 CO 0.05 -0.32 0.00 0.00 0.00 0.00 0.00 179.25 178.98 1a03 n MET 82 N -5.11 0.01 -0.31 0.00 0.00 0.37 -0.79 117.12 111.29 1a03 n MET 82 Ca 0.04 0.40 0.03 0.00 0.00 0.00 0.00 57.70 58.17 1a03 n MET 82 Cb 0.22 -1.50 0.23 0.00 0.00 0.00 0.00 33.22 32.16 1a03 n MET 82 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 175.97 175.13 1a03 h ILE 83 N 0.00 1.09 0.00 3.17 -0.00 -1.69 -3.45 117.51 116.64 1a03 h ILE 83 Ca 0.00 -0.37 0.00 0.00 -0.00 0.00 0.00 64.86 64.49 1a03 h ILE 83 Cb 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 36.82 36.79 1a03 h ILE 83 CO 0.00 0.19 0.00 -1.22 -0.00 0.00 0.00 178.15 177.12 1a03 n TYR 84 N -4.48 0.00 0.00 0.16 4.01 0.03 -4.90 117.16 111.98 1a03 n TYR 84 Ca 0.13 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.87 1a03 n TYR 84 Cb 0.17 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.20 1a03 n TYR 84 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 1a03 n ASN 85 N 0.23 0.00 0.00 7.72 5.15 -1.26 -0.57 115.26 126.53 1a03 n ASN 85 Ca 0.00 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.98 1a03 n ASN 85 Cb 0.00 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.25 1a03 n ASN 85 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1a03 n GLU 86 N 0.00 0.00 0.00 1.20 1.02 -1.26 -4.58 120.64 117.03 1a03 n GLU 86 Ca 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.04 1a03 n GLU 86 Cb 0.00 -0.13 -0.03 0.00 -0.02 0.00 0.00 31.44 31.26 1a03 n GLU 86 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1a03 h ALA 87 N 0.00 -0.15 0.00 0.62 0.00 -1.62 0.12 119.26 118.22 1a03 h ALA 87 Ca 0.00 0.04 -0.15 0.00 0.00 0.00 0.00 54.91 54.80 1a03 h ALA 87 Cb 0.00 0.39 -0.06 0.00 0.00 0.00 0.00 17.79 18.12 1a03 h ALA 87 CO 0.00 -0.66 -0.28 -0.11 0.00 0.00 0.00 179.25 178.20 1a03 n LEU 88 N -5.34 4.85 0.00 0.00 7.94 0.27 -3.23 117.00 121.48 1a03 n LEU 88 Ca -0.03 -2.88 0.00 0.00 -1.11 0.00 0.00 56.01 51.99 1a03 n LEU 88 Cb 0.25 -1.28 0.00 0.00 0.53 0.00 0.00 43.42 42.92 1a03 n LEU 88 CO 0.20 1.46 0.00 1.17 -1.11 0.00 0.00 177.39 179.11 1a03 n LYS 89 N 2.41 0.00 0.00 1.96 4.81 -0.52 -4.94 118.16 121.88 1a03 n LYS 89 Ca 0.35 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.79 1a03 n LYS 89 Cb 0.80 -0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.85 1a03 n LYS 89 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98