#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a03 s ALA 2 N 0.00 -1.52 0.84 3.04 0.00 -1.26 -5.14 121.76 117.72 1a03 s ALA 2 Ca 0.00 0.11 -0.11 0.00 0.00 0.00 0.00 51.96 51.97 1a03 s ALA 2 Cb 0.00 0.71 0.10 0.00 0.00 0.00 0.00 23.12 23.93 1a03 s ALA 2 CO 0.00 -0.97 1.10 -1.54 0.00 0.00 0.00 175.76 174.35 1a03 s SER 3 N -2.86 3.84 0.30 0.00 1.04 -1.26 -4.81 113.70 109.95 1a03 s SER 3 Ca 0.10 1.85 0.01 0.00 0.48 0.00 0.00 55.95 58.40 1a03 s SER 3 Cb -0.03 -2.47 0.55 0.00 0.10 0.00 0.00 66.02 64.17 1a03 s SER 3 CO 0.01 -2.46 1.90 1.55 0.98 0.00 0.00 173.24 175.21 1a03 h PRO 4 N -1.43 0.97 0.39 4.02 0.13 -2.02 0.71 132.00 134.78 1a03 h PRO 4 Ca -0.45 -0.06 -0.00 0.00 -0.87 0.00 0.00 66.00 64.62 1a03 h PRO 4 Cb 1.25 -0.22 -0.02 0.00 0.13 0.00 0.00 31.00 32.14 1a03 h PRO 4 CO 0.49 0.64 -0.40 1.25 -0.23 0.00 0.00 178.00 179.75 1a03 h LEU 5 N 1.00 -1.10 -0.68 1.56 5.85 -1.99 0.15 115.31 120.10 1a03 h LEU 5 Ca 0.41 0.09 0.08 0.00 0.84 0.00 0.00 57.88 59.30 1a03 h LEU 5 Cb 0.28 0.37 -0.06 0.00 0.37 0.00 0.00 40.66 41.61 1a03 h LEU 5 CO -0.17 -0.55 0.35 -0.78 -0.34 0.00 0.00 178.44 176.96 1a03 h ASP 6 N -0.82 0.49 -0.79 1.25 1.82 -1.77 0.99 116.42 117.58 1a03 h ASP 6 Ca -0.03 0.05 0.12 0.00 -0.39 0.00 0.00 57.03 56.77 1a03 h ASP 6 Cb 0.73 -0.04 -0.08 0.00 0.68 0.00 0.00 39.33 40.62 1a03 h ASP 6 CO -0.07 0.30 0.41 -0.61 -1.61 0.00 0.00 179.24 177.65 1a03 h GLN 7 N 0.63 0.62 -0.38 0.28 -0.00 -0.59 0.17 115.11 115.83 1a03 h GLN 7 Ca 0.32 -0.04 -0.06 0.00 -0.00 0.00 0.00 58.65 58.88 1a03 h GLN 7 Cb 0.28 -0.14 -0.01 0.00 0.00 0.00 0.00 27.48 27.61 1a03 h GLN 7 CO -0.23 0.41 0.01 0.00 0.00 0.00 0.00 178.83 179.02 1a03 h ALA 8 N 1.50 0.52 0.09 3.38 0.00 0.16 0.12 119.26 125.02 1a03 h ALA 8 Ca 0.41 -0.25 0.02 0.00 0.00 0.00 0.00 54.91 55.09 1a03 h ALA 8 Cb 0.50 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1a03 h ALA 8 CO -0.31 0.28 -0.22 0.82 0.00 0.00 0.00 179.25 179.82 1a03 h ILE 9 N 0.50 0.50 -0.32 0.00 2.04 -0.45 0.13 117.51 119.91 1a03 h ILE 9 Ca 0.11 0.00 0.07 0.00 1.00 0.00 0.00 64.86 66.04 1a03 h ILE 9 Cb 0.45 0.50 -0.07 0.00 -0.74 0.00 0.00 36.82 36.96 1a03 h ILE 9 CO 0.02 0.00 -0.19 1.23 0.00 0.00 0.00 178.15 179.21 1a03 h GLY 10 N -0.40 0.02 0.35 5.37 0.00 -0.40 0.13 103.07 108.15 1a03 h GLY 10 Ca 0.03 0.24 0.01 0.00 0.00 0.00 0.00 47.33 47.61 1a03 h GLY 10 CO -0.14 -0.18 -0.44 -2.00 0.00 0.00 0.00 176.54 173.77 1a03 h LEU 11 N -0.15 -1.27 0.23 3.11 7.12 -0.58 0.97 115.31 124.75 1a03 h LEU 11 Ca 0.16 0.13 0.01 0.00 0.13 0.00 0.00 57.88 58.31 1a03 h LEU 11 Cb 0.40 0.46 -0.03 0.00 -0.53 0.00 0.00 40.66 40.97 1a03 h LEU 11 CO -0.41 -0.53 -0.29 0.25 -0.13 0.00 0.00 178.44 177.33 1a03 h LEU 12 N -0.74 -0.81 -1.10 2.25 5.85 -0.35 0.30 115.31 120.71 1a03 h LEU 12 Ca -0.00 0.08 -0.07 0.00 0.84 0.00 0.00 57.88 58.73 1a03 h LEU 12 Cb 0.73 0.29 -0.02 0.00 0.37 0.00 0.00 40.66 42.02 1a03 h LEU 12 CO -0.19 -0.41 -0.08 0.16 -0.34 0.00 0.00 178.44 177.58 1a03 h ILE 13 N -0.58 1.22 0.24 4.05 -0.00 -0.72 0.13 117.51 121.85 1a03 h ILE 13 Ca 0.00 -0.96 -0.00 0.00 -0.00 0.00 0.00 64.86 63.90 1a03 h ILE 13 Cb 0.56 1.07 -0.01 0.00 -0.00 0.00 0.00 36.82 38.44 1a03 h ILE 13 CO -0.10 0.32 -0.18 1.23 -0.00 0.00 0.00 178.15 179.43 1a03 h GLY 14 N 0.91 -0.43 0.36 0.16 0.00 -0.42 0.16 103.07 103.81 1a03 h GLY 14 Ca 0.10 0.20 0.08 0.00 0.00 0.00 0.00 47.33 47.71 1a03 h GLY 14 CO 0.02 -0.18 0.07 -2.22 0.00 0.00 0.00 176.54 174.24 1a03 h ILE 15 N -0.42 0.71 0.19 2.60 5.03 -0.45 -0.40 117.51 124.77 1a03 h ILE 15 Ca -0.02 -0.07 -0.01 0.00 -0.12 0.00 0.00 64.86 64.65 1a03 h ILE 15 Cb 0.37 0.50 0.00 0.00 -3.03 0.00 0.00 36.82 34.66 1a03 h ILE 15 CO -0.00 0.04 -0.09 0.15 -0.68 0.00 0.00 178.15 177.57 1a03 h PHE 16 N 0.20 -0.23 -0.76 1.37 3.04 -0.40 0.16 116.94 120.32 1a03 h PHE 16 Ca 0.23 -0.01 0.14 0.00 3.98 0.00 0.00 57.97 62.32 1a03 h PHE 16 Cb 0.32 0.08 -0.14 0.00 2.56 0.00 0.00 35.95 38.76 1a03 h PHE 16 CO -0.24 -0.08 -0.26 1.25 -2.02 0.00 0.00 178.31 176.96 1a03 h HIS 17 N -0.33 -0.65 0.55 0.41 2.76 -0.47 0.83 115.15 118.27 1a03 h HIS 17 Ca -0.03 0.08 -0.03 0.00 -2.20 0.00 0.00 60.37 58.19 1a03 h HIS 17 Cb 0.25 0.40 0.01 0.00 1.55 0.00 0.00 27.41 29.62 1a03 h HIS 17 CO -0.04 -0.36 -0.26 -0.22 -1.30 0.00 0.00 177.93 175.74 1a03 h LYS 18 N -0.05 -0.71 -0.98 5.26 3.11 -0.52 -3.26 116.57 119.41 1a03 h LYS 18 Ca 0.33 0.05 0.07 0.00 -2.81 0.00 0.00 60.65 58.30 1a03 h LYS 18 Cb 0.57 0.16 -0.07 0.00 -1.00 0.00 0.00 32.23 31.90 1a03 h LYS 18 CO -0.80 -0.41 0.63 -0.92 -2.81 0.00 0.00 179.45 175.14 1a03 h TYR 19 N -1.06 1.17 -0.32 1.91 5.03 -0.41 0.06 116.97 123.34 1a03 h TYR 19 Ca -0.08 0.03 0.09 0.00 2.58 0.00 0.00 58.73 61.36 1a03 h TYR 19 Cb 0.63 -0.38 -0.01 0.00 1.55 0.00 0.00 36.73 38.52 1a03 h TYR 19 CO 0.01 0.58 0.58 0.77 -1.32 0.00 0.00 178.16 178.78 1a03 h SER 20 N 1.12 0.00 -0.32 -2.11 0.02 -0.88 -3.37 113.55 108.01 1a03 h SER 20 Ca 0.44 0.00 0.05 0.00 -0.84 0.00 0.00 61.79 61.44 1a03 h SER 20 Cb 0.22 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 62.70 1a03 h SER 20 CO -0.19 0.00 -0.12 0.61 -1.14 0.00 0.00 176.83 175.99 1a03 n GLY 21 N -1.43 -0.65 0.36 -3.77 0.00 0.01 0.04 105.19 99.73 1a03 n GLY 21 Ca 0.06 0.36 0.01 0.00 0.00 0.00 0.00 46.02 46.45 1a03 n GLY 21 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1a03 h LYS 22 N 0.00 1.03 0.20 1.61 6.56 -1.85 -2.24 116.57 121.86 1a03 h LYS 22 Ca 0.12 -0.06 -0.30 0.00 -1.06 0.00 0.00 60.65 59.35 1a03 h LYS 22 Cb 0.20 -0.23 0.02 0.00 -0.57 0.00 0.00 32.23 31.65 1a03 h LYS 22 CO -0.32 0.68 -1.37 1.49 -2.06 0.00 0.00 179.45 177.86 1a03 h GLU 23 N 1.06 0.42 0.00 3.15 4.57 -0.72 -3.48 114.58 119.58 1a03 h GLU 23 Ca 0.31 -0.71 0.00 0.00 -1.18 0.00 0.00 59.36 57.78 1a03 h GLU 23 Cb -0.04 0.26 0.00 0.00 -0.16 0.00 0.00 28.75 28.82 1a03 h GLU 23 CO -0.08 1.34 0.00 0.41 -1.18 0.00 0.00 179.01 179.50 1a03 n GLY 24 N 1.74 0.99 0.08 1.92 0.00 0.44 -3.96 105.19 106.40 1a03 n GLY 24 Ca -0.19 0.50 -0.03 0.00 0.00 0.00 0.00 46.02 46.30 1a03 n GLY 24 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1a03 h ASP 25 N 0.00 -0.16 -0.02 1.61 3.58 -1.89 -3.22 116.42 116.32 1a03 h ASP 25 Ca 0.00 0.01 -0.69 0.00 0.42 0.00 0.00 57.03 56.76 1a03 h ASP 25 Cb 0.00 0.04 -0.01 0.00 1.72 0.00 0.00 39.33 41.08 1a03 h ASP 25 CO 0.00 -0.08 3.47 2.29 -2.88 0.00 0.00 179.24 182.04 1a03 n LYS 26 N -2.70 3.27 -1.54 0.28 2.85 -1.25 -4.91 118.16 114.16 1a03 n LYS 26 Ca -0.02 -2.42 -0.24 0.00 -1.05 0.00 0.00 58.31 54.57 1a03 n LYS 26 Cb 0.08 -3.05 -0.11 0.00 -0.65 0.00 0.00 35.03 31.30 1a03 n LYS 26 CO 0.00 0.00 0.00 -2.39 -0.05 0.00 0.00 177.40 174.96 1a03 n HIS 27 N 4.87 0.88 -4.21 5.58 1.44 -1.22 -4.87 115.22 117.70 1a03 n HIS 27 Ca 0.65 0.07 -0.12 0.00 -2.01 0.00 0.00 57.72 56.31 1a03 n HIS 27 Cb 0.31 -2.11 -0.10 0.00 0.12 0.00 0.00 29.99 28.21 1a03 n HIS 27 CO 0.00 0.00 0.00 0.95 -2.81 0.00 0.00 176.34 174.48 1a03 s THR 28 N 10.10 0.19 -1.09 0.61 -4.23 -1.26 -4.57 115.64 115.38 1a03 s THR 28 Ca 1.09 -1.98 -0.14 0.00 -1.18 0.00 0.00 61.69 59.49 1a03 s THR 28 Cb -0.46 -2.37 0.19 0.00 1.34 0.00 0.00 72.50 71.20 1a03 s THR 28 CO 0.29 -0.16 1.23 -0.22 -0.54 0.00 0.00 174.62 175.22 1a03 s LEU 29 N -3.16 5.54 0.56 4.79 2.96 0.56 -4.80 118.68 125.13 1a03 s LEU 29 Ca 0.34 -2.93 0.02 0.00 -0.22 0.00 0.00 54.13 51.34 1a03 s LEU 29 Cb 0.07 -2.33 0.05 0.00 0.50 0.00 0.00 46.19 44.47 1a03 s LEU 29 CO 0.09 -0.68 0.78 -0.55 -1.32 0.00 0.00 176.35 174.67 1a03 s SER 30 N 2.55 5.18 0.40 3.68 0.15 -1.26 -0.61 113.70 123.78 1a03 s SER 30 Ca 0.35 -0.17 0.14 0.00 0.70 0.00 0.00 55.95 56.98 1a03 s SER 30 Cb -0.06 -0.64 0.99 0.00 -1.71 0.00 0.00 66.02 64.60 1a03 s SER 30 CO -0.05 -1.21 1.86 0.11 1.20 0.00 0.00 173.24 175.15 1a03 h LYS 31 N 0.07 0.49 0.06 5.44 1.57 -1.95 0.41 116.57 122.64 1a03 h LYS 31 Ca -0.40 -0.03 0.02 0.00 -1.87 0.00 0.00 60.65 58.37 1a03 h LYS 31 Cb 1.29 -0.11 -0.04 0.00 0.08 0.00 0.00 32.23 33.45 1a03 h LYS 31 CO 0.49 0.32 -0.24 0.87 -0.57 0.00 0.00 179.45 180.32 1a03 h LYS 32 N 0.50 -0.39 -0.21 3.15 1.57 -1.96 0.13 116.57 119.36 1a03 h LYS 32 Ca 0.46 0.03 0.02 0.00 -1.87 0.00 0.00 60.65 59.28 1a03 h LYS 32 Cb 1.01 0.09 -0.02 0.00 0.08 0.00 0.00 32.23 33.39 1a03 h LYS 32 CO -0.19 -0.26 0.09 0.93 -0.57 0.00 0.00 179.45 179.45 1a03 h GLU 33 N -0.40 0.20 -0.22 3.15 3.07 -1.32 -1.14 114.58 117.92 1a03 h GLU 33 Ca 0.05 -0.01 0.04 0.00 -0.50 0.00 0.00 59.36 58.93 1a03 h GLU 33 Cb 0.45 -0.04 -0.04 0.00 -0.84 0.00 0.00 28.75 28.28 1a03 h GLU 33 CO -0.17 0.13 -0.03 -0.07 -1.40 0.00 0.00 179.01 177.47 1a03 h LEU 34 N 0.20 -0.14 -0.05 1.33 3.38 -0.91 0.20 115.31 119.32 1a03 h LEU 34 Ca 0.09 0.06 0.03 0.00 0.09 0.00 0.00 57.88 58.15 1a03 h LEU 34 Cb 0.04 0.11 -0.04 0.00 0.09 0.00 0.00 40.66 40.86 1a03 h LEU 34 CO -0.07 -0.04 -0.18 0.50 0.09 0.00 0.00 178.44 178.73 1a03 h LYS 35 N 0.03 -0.26 -0.97 1.13 1.63 -0.48 0.61 116.57 118.27 1a03 h LYS 35 Ca 0.10 0.02 0.03 0.00 -0.85 0.00 0.00 60.65 59.95 1a03 h LYS 35 Cb 0.14 0.06 -0.05 0.00 -0.60 0.00 0.00 32.23 31.78 1a03 h LYS 35 CO -0.20 -0.17 0.63 0.93 -3.45 0.00 0.00 179.45 177.19 1a03 h GLU 36 N -0.27 1.19 0.64 1.90 4.39 -0.92 -0.81 114.58 120.71 1a03 h GLU 36 Ca 0.07 -0.07 -0.03 0.00 0.34 0.00 0.00 59.36 59.67 1a03 h GLU 36 Cb 0.37 -0.27 0.01 0.00 -0.10 0.00 0.00 28.75 28.76 1a03 h GLU 36 CO -0.21 0.79 -0.31 1.25 -1.16 0.00 0.00 179.01 179.38 1a03 h LEU 37 N 1.23 -0.73 -0.50 1.33 5.85 0.40 0.19 115.31 123.08 1a03 h LEU 37 Ca 0.38 -0.02 0.05 0.00 0.84 0.00 0.00 57.88 59.14 1a03 h LEU 37 Cb -0.01 0.19 -0.05 0.00 0.37 0.00 0.00 40.66 41.16 1a03 h LEU 37 CO -0.11 -0.41 0.22 0.16 -0.34 0.00 0.00 178.44 177.96 1a03 h ILE 38 N -1.03 0.91 -0.15 4.05 3.07 -0.81 0.38 117.51 123.92 1a03 h ILE 38 Ca -0.09 -0.15 0.05 0.00 1.55 0.00 0.00 64.86 66.22 1a03 h ILE 38 Cb 0.70 0.43 -0.07 0.00 -0.27 0.00 0.00 36.82 37.61 1a03 h ILE 38 CO 0.14 0.08 -0.39 -0.61 -1.05 0.00 0.00 178.15 176.33 1a03 h GLN 39 N 0.44 -0.43 -0.03 0.16 4.15 -1.10 -0.11 115.11 118.19 1a03 h GLN 39 Ca 0.23 0.03 -0.25 0.00 0.77 0.00 0.00 58.65 59.43 1a03 h GLN 39 Cb 0.18 0.10 0.01 0.00 0.21 0.00 0.00 27.48 27.99 1a03 h GLN 39 CO -0.19 -0.29 -0.97 0.87 -1.93 0.00 0.00 178.83 176.32 1a03 h LYS 40 N -0.45 0.65 -0.37 1.69 1.57 -0.27 -2.91 116.57 116.49 1a03 h LYS 40 Ca 0.09 -0.66 -0.08 0.00 -1.87 0.00 0.00 60.65 58.14 1a03 h LYS 40 Cb 0.60 0.18 -0.02 0.00 0.08 0.00 0.00 32.23 33.07 1a03 h LYS 40 CO -0.40 1.26 -0.09 1.05 -0.57 0.00 0.00 179.45 180.70 1a03 h GLU 41 N 0.38 0.62 0.00 3.15 4.11 -0.95 -3.45 114.58 118.44 1a03 h GLU 41 Ca -0.10 -0.18 0.00 0.00 0.07 0.00 0.00 59.36 59.15 1a03 h GLU 41 Cb 1.61 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.79 1a03 h GLU 41 CO 0.19 0.70 0.00 -0.11 0.07 0.00 0.00 179.01 179.86 1a03 n LEU 42 N -4.20 0.00 -3.45 3.06 7.94 -0.06 -4.56 117.00 115.73 1a03 n LEU 42 Ca 0.01 0.00 -0.40 0.00 -1.11 0.00 0.00 56.01 54.51 1a03 n LEU 42 Cb 0.32 0.00 -0.02 0.00 0.53 0.00 0.00 43.42 44.25 1a03 n LEU 42 CO 0.41 0.00 3.11 0.35 -1.11 0.00 0.00 177.39 180.15 1a03 n THR 43 N 0.00 4.17 -0.34 1.96 -2.24 -1.26 -4.68 114.28 111.89 1a03 n THR 43 Ca 0.00 -2.88 0.13 0.00 -2.27 0.00 0.00 64.05 59.03 1a03 n THR 43 Cb 0.00 -2.57 0.33 0.00 -2.10 0.00 0.00 70.33 65.99 1a03 n THR 43 CO 0.00 0.00 0.00 0.16 -0.57 0.00 0.00 175.07 174.66 1a03 h ILE 44 N 3.25 0.73 -0.35 2.28 -2.65 -1.86 0.13 117.51 119.03 1a03 h ILE 44 Ca 0.77 -0.26 0.10 0.00 1.03 0.00 0.00 64.86 66.50 1a03 h ILE 44 Cb 0.39 -0.09 -0.01 0.00 -2.05 0.00 0.00 36.82 35.05 1a03 h ILE 44 CO 1.79 0.14 0.25 1.23 0.03 0.00 0.00 178.15 181.59 1a03 h GLY 45 N 0.76 0.02 0.03 0.16 0.00 -1.98 -2.69 103.07 99.38 1a03 h GLY 45 Ca 0.56 -0.01 -0.26 0.00 0.00 0.00 0.00 47.33 47.62 1a03 h GLY 45 CO -0.34 0.00 -1.41 1.44 0.00 0.00 0.00 176.54 176.24 1a03 n SER 46 N -4.44 1.88 -3.40 0.19 7.64 0.06 -4.55 113.62 111.01 1a03 n SER 46 Ca 0.05 0.40 -0.40 0.00 1.01 0.00 0.00 58.87 59.94 1a03 n SER 46 Cb 0.42 -0.95 -0.02 0.00 -1.01 0.00 0.00 64.21 62.65 1a03 n SER 46 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1a03 n LYS 47 N -4.36 3.58 -0.20 1.43 5.02 0.22 -4.74 118.16 119.10 1a03 n LYS 47 Ca -0.34 -2.32 0.01 0.00 -2.02 0.00 0.00 58.31 53.64 1a03 n LYS 47 Cb 0.72 -2.89 0.10 0.00 -0.02 0.00 0.00 35.03 32.94 1a03 n LYS 47 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 1a03 h LEU 48 N 7.52 -0.27 -0.95 -0.35 -0.00 -1.78 0.26 115.31 119.74 1a03 h LEU 48 Ca 0.81 0.15 0.11 0.00 -0.00 0.00 0.00 57.88 58.95 1a03 h LEU 48 Cb 0.35 0.27 -0.13 0.00 -0.00 0.00 0.00 40.66 41.15 1a03 h LEU 48 CO 1.80 -0.11 -0.52 -0.61 -0.00 0.00 0.00 178.44 179.00 1a03 h GLN 49 N 0.12 -0.03 -0.01 1.13 4.15 -1.89 0.57 115.11 119.15 1a03 h GLN 49 Ca 0.32 0.00 -0.17 0.00 0.77 0.00 0.00 58.65 59.57 1a03 h GLN 49 Cb 0.52 0.01 -0.02 0.00 0.21 0.00 0.00 27.48 28.20 1a03 h GLN 49 CO -0.53 -0.02 -0.77 -0.44 -1.93 0.00 0.00 178.83 175.15 1a03 h ASP 50 N -0.03 0.15 -0.70 -0.69 5.19 -0.99 -0.30 116.42 119.05 1a03 h ASP 50 Ca 0.21 -0.11 0.13 0.00 -0.62 0.00 0.00 57.03 56.64 1a03 h ASP 50 Cb 0.48 -0.05 -0.09 0.00 0.18 0.00 0.00 39.33 39.86 1a03 h ASP 50 CO -0.92 0.86 0.26 0.00 -3.12 0.00 0.00 179.24 176.31 1a03 h ALA 51 N 1.14 0.94 -0.04 3.45 0.00 0.21 0.25 119.26 125.21 1a03 h ALA 51 Ca -0.02 0.11 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1a03 h ALA 51 Cb 1.35 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 19.23 1a03 h ALA 51 CO 0.11 -0.22 0.01 0.93 0.00 0.00 0.00 179.25 180.09 1a03 h GLU 52 N 0.41 0.06 -0.33 0.00 4.39 -0.36 0.94 114.58 119.69 1a03 h GLU 52 Ca 0.38 -0.01 -0.00 0.00 0.34 0.00 0.00 59.36 60.06 1a03 h GLU 52 Cb 0.55 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 29.17 1a03 h GLU 52 CO -0.38 0.22 0.20 -0.84 -1.16 0.00 0.00 179.01 177.04 1a03 h ILE 53 N -0.11 1.12 -0.21 3.13 3.07 -0.06 -0.69 117.51 123.77 1a03 h ILE 53 Ca 0.01 -0.30 0.06 0.00 1.55 0.00 0.00 64.86 66.18 1a03 h ILE 53 Cb 0.18 0.71 -0.07 0.00 -0.27 0.00 0.00 36.82 37.38 1a03 h ILE 53 CO -0.00 0.12 -0.25 0.58 -1.05 0.00 0.00 178.15 177.55 1a03 h VAL 54 N 0.43 0.38 -0.34 0.16 2.07 -0.58 0.41 116.25 118.78 1a03 h VAL 54 Ca 0.12 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.70 1a03 h VAL 54 Cb 0.03 0.38 -0.05 0.00 -1.52 0.00 0.00 31.29 30.12 1a03 h VAL 54 CO -0.02 0.00 0.03 0.50 0.02 0.00 0.00 177.57 178.09 1a03 h LYS 55 N -0.28 0.12 0.22 1.57 3.64 -0.19 0.29 116.57 121.94 1a03 h LYS 55 Ca 0.12 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.49 1a03 h LYS 55 Cb 0.47 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.27 1a03 h LYS 55 CO -0.37 0.08 -0.11 -0.07 -2.27 0.00 0.00 179.45 176.72 1a03 h LEU 56 N 0.13 -0.25 -0.40 5.20 3.38 -0.72 0.15 115.31 122.80 1a03 h LEU 56 Ca 0.16 -0.11 0.04 0.00 0.09 0.00 0.00 57.88 58.07 1a03 h LEU 56 Cb 0.21 0.06 -0.04 0.00 0.09 0.00 0.00 40.66 40.99 1a03 h LEU 56 CO -0.25 -0.04 0.17 0.24 0.09 0.00 0.00 178.44 178.65 1a03 h MET 57 N -0.45 0.35 -0.05 1.13 2.86 -0.71 -0.30 114.93 117.75 1a03 h MET 57 Ca -0.03 -0.02 -0.00 0.00 -2.06 0.00 0.00 59.70 57.59 1a03 h MET 57 Cb 0.34 -0.08 -0.00 0.00 0.06 0.00 0.00 31.60 31.92 1a03 h MET 57 CO 0.05 0.23 0.03 0.22 1.06 0.00 0.00 176.91 178.50 1a03 h ASP 58 N 0.36 0.06 -0.06 1.22 3.58 -0.37 0.11 116.42 121.33 1a03 h ASP 58 Ca 0.18 -0.06 0.04 0.00 0.42 0.00 0.00 57.03 57.60 1a03 h ASP 58 Cb 0.12 -0.01 -0.05 0.00 1.72 0.00 0.00 39.33 41.10 1a03 h ASP 58 CO -0.15 0.10 -0.28 -0.78 -2.88 0.00 0.00 179.24 175.25 1a03 h ASP 59 N 0.01 -0.84 -0.41 2.28 3.58 -0.33 0.23 116.42 120.93 1a03 h ASP 59 Ca 0.02 0.12 0.06 0.00 0.42 0.00 0.00 57.03 57.64 1a03 h ASP 59 Cb 0.06 0.35 -0.05 0.00 1.72 0.00 0.00 39.33 41.41 1a03 h ASP 59 CO -0.00 -0.34 0.11 -0.07 -2.88 0.00 0.00 179.24 176.06 1a03 h LEU 60 N -0.39 0.08 -0.48 2.28 3.38 -0.88 0.16 115.31 119.46 1a03 h LEU 60 Ca 0.08 0.06 -0.02 0.00 0.09 0.00 0.00 57.88 58.08 1a03 h LEU 60 Cb 0.50 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.29 1a03 h LEU 60 CO -0.28 0.08 0.21 -0.78 0.09 0.00 0.00 178.44 177.76 1a03 h ASP 61 N 0.26 0.64 0.59 -0.43 3.58 -0.30 0.75 116.42 121.51 1a03 h ASP 61 Ca 0.19 -0.15 -0.14 0.00 0.42 0.00 0.00 57.03 57.36 1a03 h ASP 61 Cb 0.21 -0.17 -0.02 0.00 1.72 0.00 0.00 39.33 41.08 1a03 h ASP 61 CO -0.23 0.61 -0.63 -0.09 -2.88 0.00 0.00 179.24 176.03 1a03 h ARG 62 N 0.63 0.04 0.66 0.28 9.65 -0.27 -2.73 114.38 122.63 1a03 h ARG 62 Ca 0.16 -0.03 -0.03 0.00 -1.10 0.00 0.00 59.98 58.98 1a03 h ARG 62 Cb 0.15 0.01 0.01 0.00 -1.39 0.00 0.00 29.97 28.75 1a03 h ARG 62 CO -0.02 0.66 -0.31 -0.97 2.80 0.00 0.00 179.97 182.13 1a03 h ASN 63 N 0.03 -0.75 -0.34 -3.80 -0.73 -0.37 -3.20 115.58 106.42 1a03 h ASN 63 Ca -0.01 0.03 -0.70 0.00 1.87 0.00 0.00 56.30 57.48 1a03 h ASN 63 Cb 1.12 0.19 -0.04 0.00 0.27 0.00 0.00 38.32 39.87 1a03 h ASN 63 CO 0.08 -0.43 3.20 0.29 -0.37 0.00 0.00 177.43 180.20 1a03 n LYS 64 N -4.93 3.55 -0.40 6.67 5.02 0.23 -4.89 118.16 123.41 1a03 n LYS 64 Ca -0.11 -2.68 -0.25 0.00 -2.02 0.00 0.00 58.31 53.25 1a03 n LYS 64 Cb 0.35 -2.95 -0.07 0.00 -0.02 0.00 0.00 35.03 32.34 1a03 n LYS 64 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1a03 n ASP 65 N 4.15 0.47 0.00 4.39 2.03 -1.03 -3.87 116.55 122.68 1a03 n ASP 65 Ca 0.63 -2.06 0.00 0.00 0.52 0.00 0.00 54.79 53.88 1a03 n ASP 65 Cb 0.30 -0.43 0.00 0.00 -0.72 0.00 0.00 41.12 40.27 1a03 n ASP 65 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1a03 n GLN 66 N 6.42 0.00 -3.86 -0.67 6.02 -1.25 -5.05 117.38 118.98 1a03 n GLN 66 Ca 0.26 0.00 -0.09 0.00 -0.01 0.00 0.00 57.00 57.17 1a03 n GLN 66 Cb 0.26 0.00 -0.07 0.00 1.02 0.00 0.00 30.24 31.45 1a03 n GLN 66 CO 0.00 0.00 0.00 -1.83 -1.01 0.00 0.00 177.06 174.22 1a03 s GLU 67 N 0.24 0.84 -0.10 -1.09 -1.05 -1.25 -4.44 118.70 111.86 1a03 s GLU 67 Ca 0.00 -0.97 -0.15 0.00 -0.15 0.00 0.00 54.97 53.70 1a03 s GLU 67 Cb 0.00 0.34 -0.05 0.00 -0.44 0.00 0.00 34.13 33.98 1a03 s GLU 67 CO 0.00 -0.26 0.39 0.08 0.95 0.00 0.00 175.26 176.41 1a03 s VAL 68 N -3.86 5.19 0.30 1.83 1.01 0.22 -4.96 120.40 120.12 1a03 s VAL 68 Ca 0.05 0.77 -0.08 0.00 0.00 0.00 0.00 61.98 62.72 1a03 s VAL 68 Cb 0.05 -3.71 -0.06 0.00 0.00 0.00 0.00 36.38 32.65 1a03 s VAL 68 CO -0.11 0.43 0.61 0.21 0.00 0.00 0.00 175.10 176.23 1a03 s ASN 69 N 0.04 6.53 0.24 3.32 3.84 -1.26 -0.32 114.94 127.33 1a03 s ASN 69 Ca 0.22 0.89 -0.12 0.00 0.21 0.00 0.00 52.86 54.06 1a03 s ASN 69 Cb -0.15 -2.22 0.32 0.00 -0.55 0.00 0.00 41.25 38.66 1a03 s ASN 69 CO 0.09 -0.20 1.60 0.15 -2.79 0.00 0.00 177.10 175.94 1a03 h PHE 70 N 1.87 -0.46 -0.83 0.43 3.04 -1.95 0.25 116.94 119.29 1a03 h PHE 70 Ca -0.47 0.07 0.02 0.00 3.98 0.00 0.00 57.97 61.56 1a03 h PHE 70 Cb 1.18 0.32 -0.04 0.00 2.56 0.00 0.00 35.95 39.97 1a03 h PHE 70 CO 0.60 -0.34 0.55 0.37 -2.02 0.00 0.00 178.31 177.46 1a03 h GLN 71 N -0.01 1.07 -0.49 1.11 5.75 -1.97 0.11 115.11 120.68 1a03 h GLN 71 Ca 0.37 -0.06 -0.11 0.00 -0.15 0.00 0.00 58.65 58.70 1a03 h GLN 71 Cb 0.57 -0.24 -0.02 0.00 1.07 0.00 0.00 27.48 28.87 1a03 h GLN 71 CO -0.81 0.71 -0.11 0.93 -2.65 0.00 0.00 178.83 176.90 1a03 h GLU 72 N 1.10 0.94 -0.67 1.69 5.08 -1.05 -0.46 114.58 121.21 1a03 h GLU 72 Ca 0.31 -0.35 0.02 0.00 -1.00 0.00 0.00 59.36 58.34 1a03 h GLU 72 Cb -0.09 -0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.07 1a03 h GLU 72 CO -0.07 1.01 0.43 -0.92 -1.00 0.00 0.00 179.01 178.46 1a03 h TYR 73 N 0.79 0.80 -0.27 4.33 3.20 0.53 0.12 116.97 126.47 1a03 h TYR 73 Ca 0.12 0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.02 1a03 h TYR 73 Cb 0.66 -0.27 -0.01 0.00 1.54 0.00 0.00 36.73 38.65 1a03 h TYR 73 CO 0.05 0.47 0.18 0.82 -1.64 0.00 0.00 178.16 178.04 1a03 h ILE 74 N 0.85 1.06 -0.67 1.81 5.03 -0.55 0.30 117.51 125.34 1a03 h ILE 74 Ca 0.26 -0.12 -0.02 0.00 -0.12 0.00 0.00 64.86 64.86 1a03 h ILE 74 Cb -0.02 0.67 -0.03 0.00 -3.03 0.00 0.00 36.82 34.41 1a03 h ILE 74 CO -0.09 0.07 0.34 0.71 -0.68 0.00 0.00 178.15 178.49 1a03 h THR 75 N 0.36 1.21 -0.61 -0.27 1.35 -0.45 0.49 112.91 114.99 1a03 h THR 75 Ca 0.10 -0.57 0.01 0.00 -0.55 0.00 0.00 66.41 65.40 1a03 h THR 75 Cb -0.04 0.34 -0.03 0.00 -1.73 0.00 0.00 68.15 66.69 1a03 h THR 75 CO -0.03 0.24 0.40 0.15 -0.25 0.00 0.00 175.52 176.04 1a03 h PHE 76 N 0.94 0.75 -0.22 4.73 3.57 -0.32 0.13 116.94 126.53 1a03 h PHE 76 Ca 0.23 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.81 1a03 h PHE 76 Cb 0.07 -0.25 -0.06 0.00 2.79 0.00 0.00 35.95 38.50 1a03 h PHE 76 CO 0.01 0.46 -0.17 1.25 -2.23 0.00 0.00 178.31 177.63 1a03 h LEU 77 N 0.81 -0.55 -0.01 0.59 6.46 0.82 0.43 115.31 123.85 1a03 h LEU 77 Ca 0.23 0.11 0.03 0.00 -0.12 0.00 0.00 57.88 58.13 1a03 h LEU 77 Cb -0.07 0.28 -0.06 0.00 -0.73 0.00 0.00 40.66 40.08 1a03 h LEU 77 CO -0.06 -0.21 -0.38 1.23 -0.62 0.00 0.00 178.44 178.39 1a03 h GLY 78 N -0.17 -0.68 0.35 3.75 0.00 -0.50 0.17 103.07 105.99 1a03 h GLY 78 Ca 0.13 0.47 0.07 0.00 0.00 0.00 0.00 47.33 47.99 1a03 h GLY 78 CO -0.32 -0.24 -0.08 0.00 0.00 0.00 0.00 176.54 175.90 1a03 h ALA 79 N 0.09 0.22 0.46 3.60 0.00 0.12 0.16 119.26 123.90 1a03 h ALA 79 Ca 0.06 0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.07 1a03 h ALA 79 Cb 0.62 0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.66 1a03 h ALA 79 CO -0.31 -0.46 -0.22 1.25 0.00 0.00 0.00 179.25 179.51 1a03 h LEU 80 N 0.01 -0.52 -1.37 0.00 5.85 -0.84 -3.31 115.31 115.13 1a03 h LEU 80 Ca 0.16 -0.07 -0.03 0.00 0.84 0.00 0.00 57.88 58.77 1a03 h LEU 80 Cb 0.24 0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.39 1a03 h LEU 80 CO -0.34 -0.22 0.05 0.00 -0.34 0.00 0.00 178.44 177.59 1a03 h ALA 81 N -0.41 1.49 -0.31 1.25 0.00 -0.26 -1.77 119.26 119.25 1a03 h ALA 81 Ca -0.06 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 1a03 h ALA 81 Cb 0.57 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1a03 h ALA 81 CO 0.10 0.37 0.10 0.00 0.00 0.00 0.00 179.25 179.82 1a03 h MET 82 N 0.46 0.48 -0.15 0.00 -0.00 -0.79 0.24 114.93 115.17 1a03 h MET 82 Ca 0.11 -0.10 -0.01 0.00 -0.00 0.00 0.00 59.70 59.69 1a03 h MET 82 Cb 0.23 -0.07 -0.01 0.00 -0.00 0.00 0.00 31.60 31.75 1a03 h MET 82 CO 0.00 0.53 0.04 0.97 -0.00 0.00 0.00 176.91 178.45 1a03 h ILE 83 N 0.34 1.19 -0.55 -0.10 6.09 -1.58 -2.87 117.51 120.03 1a03 h ILE 83 Ca 0.10 -0.59 0.11 0.00 -1.37 0.00 0.00 64.86 63.11 1a03 h ILE 83 Cb 0.25 1.30 -0.09 0.00 0.47 0.00 0.00 36.82 38.74 1a03 h ILE 83 CO -0.00 0.18 0.01 0.22 -3.07 0.00 0.00 178.15 175.48 1a03 h TYR 84 N 0.06 -0.02 0.00 2.19 5.03 -1.11 0.12 116.97 123.24 1a03 h TYR 84 Ca 0.05 0.04 -0.55 0.00 2.58 0.00 0.00 58.73 60.85 1a03 h TYR 84 Cb 0.24 0.09 0.02 0.00 1.55 0.00 0.00 36.73 38.63 1a03 h TYR 84 CO 0.00 -0.12 2.97 -1.71 -1.32 0.00 0.00 178.16 177.98 1a03 n ASN 85 N -5.24 5.40 -2.96 -2.11 4.05 0.84 -4.54 115.26 110.70 1a03 n ASN 85 Ca 0.07 -2.52 -0.20 0.00 0.45 0.00 0.00 54.58 52.38 1a03 n ASN 85 Cb 0.30 -1.30 0.01 0.00 1.23 0.00 0.00 39.78 40.02 1a03 n ASN 85 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 1a03 n GLU 86 N 4.79 -3.37 -2.78 1.20 -0.58 -1.15 -0.16 120.64 118.60 1a03 n GLU 86 Ca 0.56 0.66 -0.16 0.00 -0.42 0.00 0.00 57.16 57.79 1a03 n GLU 86 Cb 0.24 -5.37 -0.00 0.00 -0.57 0.00 0.00 31.44 25.73 1a03 n GLU 86 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1a03 n ALA 87 N -3.08 -0.89 -3.99 0.62 0.00 0.02 0.05 120.51 113.24 1a03 n ALA 87 Ca -0.09 0.10 -0.30 0.00 0.00 0.00 0.00 53.44 53.15 1a03 n ALA 87 Cb 0.59 -2.00 0.00 0.00 0.00 0.00 0.00 19.45 18.05 1a03 n ALA 87 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1a03 n LEU 88 N -3.16 -2.32 -2.58 0.00 4.77 0.78 -4.91 117.00 109.59 1a03 n LEU 88 Ca -0.09 -0.89 -0.11 0.00 -0.03 0.00 0.00 56.01 54.89 1a03 n LEU 88 Cb 0.58 -2.38 0.03 0.00 -2.33 0.00 0.00 43.42 39.32 1a03 n LEU 88 CO 0.29 0.41 0.03 0.29 -1.33 0.00 0.00 177.39 177.07 1a03 n LYS 89 N -4.51 2.18 0.00 3.23 4.76 0.11 -5.18 118.16 118.75 1a03 n LYS 89 Ca -0.04 -3.71 0.15 0.00 -2.87 0.00 0.00 58.31 51.84 1a03 n LYS 89 Cb 0.56 -1.73 0.69 0.00 -1.84 0.00 0.00 35.03 32.71 1a03 n LYS 89 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44