#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a03 n ALA 2 N 0.00 0.00 -0.04 3.04 0.00 -1.26 -4.25 120.51 118.00 1a03 n ALA 2 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 1a03 n ALA 2 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 1a03 n ALA 2 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 1a03 h SER 3 N 0.00 -0.91 0.30 0.00 0.02 -2.04 0.80 113.55 111.72 1a03 h SER 3 Ca 0.00 0.15 -0.01 0.00 -0.84 0.00 0.00 61.79 61.09 1a03 h SER 3 Cb 0.00 0.41 -0.01 0.00 0.14 0.00 0.00 62.40 62.94 1a03 h SER 3 CO 0.00 -0.32 -0.21 -0.65 -1.14 0.00 0.00 176.83 174.51 1a03 h PRO 4 N -0.31 -0.49 -0.05 3.45 0.11 -2.00 0.91 132.00 133.64 1a03 h PRO 4 Ca 0.13 0.03 0.02 0.00 0.11 0.00 0.00 66.00 66.29 1a03 h PRO 4 Cb 0.51 0.11 -0.02 0.00 0.11 0.00 0.00 31.00 31.71 1a03 h PRO 4 CO -0.40 -0.32 -0.05 -0.07 -0.21 0.00 0.00 178.00 176.95 1a03 h LEU 5 N -0.50 -0.15 0.42 2.35 3.38 -1.84 -0.53 115.31 118.44 1a03 h LEU 5 Ca -0.02 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1a03 h LEU 5 Cb 0.43 0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.25 1a03 h LEU 5 CO 0.01 -0.07 -0.26 -0.78 0.09 0.00 0.00 178.44 177.43 1a03 h ASP 6 N -0.06 -0.64 -0.24 -0.43 3.58 -0.57 0.28 116.42 118.34 1a03 h ASP 6 Ca 0.04 0.04 -0.04 0.00 0.42 0.00 0.00 57.03 57.49 1a03 h ASP 6 Cb 0.12 0.19 -0.02 0.00 1.72 0.00 0.00 39.33 41.34 1a03 h ASP 6 CO -0.09 -0.41 0.04 0.06 -2.88 0.00 0.00 179.24 175.96 1a03 h GLN 7 N -0.65 0.50 0.80 0.28 3.07 -0.80 0.14 115.11 118.46 1a03 h GLN 7 Ca -0.05 -0.09 -0.04 0.00 0.09 0.00 0.00 58.65 58.56 1a03 h GLN 7 Cb 0.53 -0.08 0.01 0.00 0.08 0.00 0.00 27.48 28.02 1a03 h GLN 7 CO 0.05 0.51 -0.39 0.00 0.09 0.00 0.00 178.83 179.09 1a03 h ALA 8 N 1.55 -1.10 -0.53 0.06 0.00 -0.59 0.56 119.26 119.22 1a03 h ALA 8 Ca 0.11 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1a03 h ALA 8 Cb 0.26 0.42 -0.03 0.00 0.00 0.00 0.00 17.79 18.45 1a03 h ALA 8 CO 0.00 -1.03 0.33 0.97 0.00 0.00 0.00 179.25 179.53 1a03 h ILE 9 N -1.26 1.15 -0.11 0.00 2.10 -0.86 -0.20 117.51 118.33 1a03 h ILE 9 Ca -0.11 -0.30 0.04 0.00 1.08 0.00 0.00 64.86 65.57 1a03 h ILE 9 Cb 0.83 0.40 -0.06 0.00 -1.09 0.00 0.00 36.82 36.90 1a03 h ILE 9 CO 0.18 0.15 -0.25 1.23 -1.08 0.00 0.00 178.15 178.37 1a03 h GLY 10 N 0.71 -0.30 0.97 8.18 0.00 -0.75 0.88 103.07 112.76 1a03 h GLY 10 Ca 0.19 0.31 -0.01 0.00 0.00 0.00 0.00 47.33 47.82 1a03 h GLY 10 CO -0.04 -0.20 -0.10 -2.00 0.00 0.00 0.00 176.54 174.20 1a03 h LEU 11 N -0.33 -0.24 0.17 3.11 5.85 -0.50 0.92 115.31 124.28 1a03 h LEU 11 Ca 0.09 0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.84 1a03 h LEU 11 Cb 0.47 0.07 -0.03 0.00 0.37 0.00 0.00 40.66 41.53 1a03 h LEU 11 CO -0.30 -0.16 -0.30 -0.07 -0.34 0.00 0.00 178.44 177.27 1a03 h LEU 12 N -0.26 -0.85 0.24 2.25 3.38 -0.78 0.65 115.31 119.94 1a03 h LEU 12 Ca -0.02 0.09 0.01 0.00 0.09 0.00 0.00 57.88 58.05 1a03 h LEU 12 Cb 0.21 0.31 -0.03 0.00 0.09 0.00 0.00 40.66 41.24 1a03 h LEU 12 CO 0.03 -0.40 -0.35 0.40 0.09 0.00 0.00 178.44 178.21 1a03 h ILE 13 N -0.55 0.27 -0.09 1.22 2.04 -0.77 -0.28 117.51 119.37 1a03 h ILE 13 Ca 0.02 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.92 1a03 h ILE 13 Cb 0.55 0.27 -0.06 0.00 -0.74 0.00 0.00 36.82 36.85 1a03 h ILE 13 CO -0.15 0.00 -0.35 1.23 0.00 0.00 0.00 178.15 178.88 1a03 h GLY 14 N -0.65 -0.55 0.67 5.37 0.00 -0.54 0.19 103.07 107.57 1a03 h GLY 14 Ca 0.00 0.43 0.01 0.00 0.00 0.00 0.00 47.33 47.78 1a03 h GLY 14 CO -0.13 -0.23 -0.19 -2.22 0.00 0.00 0.00 176.54 173.77 1a03 h ILE 15 N -0.45 0.57 -0.27 2.60 1.08 -0.78 0.43 117.51 120.69 1a03 h ILE 15 Ca 0.08 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.53 1a03 h ILE 15 Cb 0.58 0.57 -0.01 0.00 -3.07 0.00 0.00 36.82 34.89 1a03 h ILE 15 CO -0.34 0.00 0.08 0.15 -0.69 0.00 0.00 178.15 177.36 1a03 h PHE 16 N -0.36 0.44 -0.42 1.37 3.57 -0.60 0.93 116.94 121.87 1a03 h PHE 16 Ca 0.03 -0.05 0.09 0.00 3.53 0.00 0.00 57.97 61.57 1a03 h PHE 16 Cb 0.38 -0.13 -0.09 0.00 2.79 0.00 0.00 35.95 38.90 1a03 h PHE 16 CO -0.19 0.48 -0.19 1.25 -2.23 0.00 0.00 178.31 177.43 1a03 h HIS 17 N 0.28 -0.47 0.39 0.41 2.76 -0.58 0.31 115.15 118.25 1a03 h HIS 17 Ca 0.09 0.05 -0.02 0.00 -2.20 0.00 0.00 60.37 58.28 1a03 h HIS 17 Cb 0.25 0.27 0.00 0.00 1.55 0.00 0.00 27.41 29.48 1a03 h HIS 17 CO 0.01 -0.27 -0.19 -0.22 -1.30 0.00 0.00 177.93 175.96 1a03 h LYS 18 N -0.11 -0.50 -0.03 5.26 3.11 -0.22 0.31 116.57 124.38 1a03 h LYS 18 Ca 0.20 0.03 0.01 0.00 -2.81 0.00 0.00 60.65 58.09 1a03 h LYS 18 Cb 0.42 0.11 -0.02 0.00 -1.00 0.00 0.00 32.23 31.75 1a03 h LYS 18 CO -0.49 -0.20 -0.16 -0.92 -2.81 0.00 0.00 179.45 174.86 1a03 h TYR 19 N -0.81 -0.49 -0.68 1.91 3.20 -0.80 -0.30 116.97 119.00 1a03 h TYR 19 Ca -0.05 0.02 -0.07 0.00 3.14 0.00 0.00 58.73 61.77 1a03 h TYR 19 Cb 0.53 0.22 -0.03 0.00 1.54 0.00 0.00 36.73 38.99 1a03 h TYR 19 CO 0.01 -0.17 0.15 0.77 -1.64 0.00 0.00 178.16 177.29 1a03 h SER 20 N -0.18 1.03 0.22 -2.11 0.02 -0.98 -2.10 113.55 109.45 1a03 h SER 20 Ca 0.01 -0.22 0.00 0.00 -0.84 0.00 0.00 61.79 60.74 1a03 h SER 20 Cb 0.21 -0.27 -0.04 0.00 0.14 0.00 0.00 62.40 62.44 1a03 h SER 20 CO -0.13 1.00 -0.49 1.23 -1.14 0.00 0.00 176.83 177.30 1a03 h GLY 21 N 1.07 -1.19 0.90 -3.77 0.00 -0.23 0.12 103.07 99.97 1a03 h GLY 21 Ca 0.21 0.62 0.02 0.00 0.00 0.00 0.00 47.33 48.19 1a03 h GLY 21 CO 0.00 -0.31 0.40 0.50 0.00 0.00 0.00 176.54 177.13 1a03 h LYS 22 N -0.77 0.76 -0.50 4.80 1.57 -0.96 0.79 116.57 122.26 1a03 h LYS 22 Ca -0.02 -0.05 -0.12 0.00 -1.87 0.00 0.00 60.65 58.60 1a03 h LYS 22 Cb 0.74 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.86 1a03 h LYS 22 CO -0.20 0.50 -0.14 0.93 -0.57 0.00 0.00 179.45 179.97 1a03 h GLU 23 N 0.78 0.98 0.00 3.15 5.08 -1.08 -3.43 114.58 120.07 1a03 h GLU 23 Ca 0.25 -0.39 -0.06 0.00 -1.00 0.00 0.00 59.36 58.17 1a03 h GLU 23 Cb -0.00 -0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.14 1a03 h GLU 23 CO -0.09 1.06 0.10 0.41 -1.00 0.00 0.00 179.01 179.49 1a03 n GLY 24 N -0.20 -0.70 5.00 -3.84 0.00 0.37 -5.01 105.19 100.82 1a03 n GLY 24 Ca 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 -0.38 0.00 -4.66 1.61 2.03 0.26 -4.89 116.55 110.52 1a03 n ASP 25 Ca -0.17 0.00 -0.50 0.00 0.52 0.00 0.00 54.79 54.64 1a03 n ASP 25 Cb 0.60 0.00 -0.05 0.00 -0.72 0.00 0.00 41.12 40.95 1a03 n ASP 25 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1a03 n LYS 26 N 0.00 1.78 -1.33 -0.67 5.02 -1.26 -3.93 118.16 117.76 1a03 n LYS 26 Ca 0.00 0.64 -0.39 0.00 -2.02 0.00 0.00 58.31 56.55 1a03 n LYS 26 Cb 0.00 -2.39 -0.03 0.00 -0.02 0.00 0.00 35.03 32.59 1a03 n LYS 26 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1a03 n HIS 27 N 4.39 2.51 -3.85 2.13 8.25 -1.26 -4.51 115.22 122.86 1a03 n HIS 27 Ca 0.20 -3.01 -0.12 0.00 -0.26 0.00 0.00 57.72 54.53 1a03 n HIS 27 Cb 0.24 -2.46 -0.12 0.00 1.12 0.00 0.00 29.99 28.78 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 2.40 0.03 -1.14 1.59 -4.23 -1.26 -3.77 115.64 109.26 1a03 s THR 28 Ca 0.65 -0.23 -0.16 0.00 -1.18 0.00 0.00 61.69 60.78 1a03 s THR 28 Cb 0.17 -0.23 0.15 0.00 1.34 0.00 0.00 72.50 73.93 1a03 s THR 28 CO -0.06 -0.12 1.38 -0.22 -0.54 0.00 0.00 174.62 175.05 1a03 s LEU 29 N -0.38 4.89 0.62 4.79 0.20 0.10 -4.89 118.68 124.01 1a03 s LEU 29 Ca -0.05 -2.64 0.02 0.00 0.69 0.00 0.00 54.13 52.15 1a03 s LEU 29 Cb -0.03 -2.42 0.08 0.00 -0.43 0.00 0.00 46.19 43.39 1a03 s LEU 29 CO 0.00 -0.89 0.86 -0.44 -0.29 0.00 0.00 176.35 175.59 1a03 s SER 30 N 3.24 4.88 0.28 3.68 0.01 -1.26 -0.60 113.70 123.92 1a03 s SER 30 Ca 0.41 -0.27 0.01 0.00 1.31 0.00 0.00 55.95 57.42 1a03 s SER 30 Cb -0.03 -0.38 0.65 0.00 0.21 0.00 0.00 66.02 66.48 1a03 s SER 30 CO -0.02 -1.46 1.69 0.50 0.41 0.00 0.00 173.24 174.36 1a03 h LYS 31 N -0.15 0.34 0.41 12.44 3.64 -1.92 0.11 116.57 131.43 1a03 h LYS 31 Ca -0.38 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 58.97 1a03 h LYS 31 Cb 1.28 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 33.01 1a03 h LYS 31 CO 0.46 0.23 -0.36 0.87 -2.27 0.00 0.00 179.45 178.37 1a03 h LYS 32 N 0.35 -0.75 -0.60 1.90 1.57 -1.94 0.63 116.57 117.74 1a03 h LYS 32 Ca 0.52 0.05 0.10 0.00 -1.87 0.00 0.00 60.65 59.45 1a03 h LYS 32 Cb 0.96 0.17 -0.07 0.00 0.08 0.00 0.00 32.23 33.37 1a03 h LYS 32 CO -0.53 -0.50 0.20 0.93 -0.57 0.00 0.00 179.45 178.98 1a03 h GLU 33 N -0.78 0.36 0.15 3.15 3.07 -1.38 0.72 114.58 119.87 1a03 h GLU 33 Ca -0.03 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.36 58.80 1a03 h GLU 33 Cb 0.68 -0.08 0.00 0.00 -0.84 0.00 0.00 28.75 28.51 1a03 h GLU 33 CO -0.04 0.24 -0.07 1.25 -1.40 0.00 0.00 179.01 178.99 1a03 h LEU 34 N 0.37 -0.17 -0.43 1.33 6.46 -0.69 0.11 115.31 122.28 1a03 h LEU 34 Ca 0.30 -0.01 0.08 0.00 -0.12 0.00 0.00 57.88 58.13 1a03 h LEU 34 Cb 0.39 0.04 -0.07 0.00 -0.73 0.00 0.00 40.66 40.30 1a03 h LEU 34 CO -0.32 -0.11 0.03 0.50 -0.62 0.00 0.00 178.44 177.91 1a03 h LYS 35 N -0.22 0.14 0.01 1.25 3.64 -0.02 0.54 116.57 121.91 1a03 h LYS 35 Ca -0.02 -0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.36 1a03 h LYS 35 Cb 0.17 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.95 1a03 h LYS 35 CO 0.03 0.09 -0.04 1.49 -2.27 0.00 0.00 179.45 178.76 1a03 h GLU 36 N 0.14 -0.08 0.01 1.90 4.81 -0.69 -1.60 114.58 119.08 1a03 h GLU 36 Ca 0.21 0.01 0.03 0.00 -0.13 0.00 0.00 59.36 59.48 1a03 h GLU 36 Cb 0.30 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 29.64 1a03 h GLU 36 CO -0.33 -0.05 -0.37 1.25 -0.73 0.00 0.00 179.01 178.78 1a03 h LEU 37 N -0.08 -1.10 -0.67 1.64 5.85 0.09 0.33 115.31 121.37 1a03 h LEU 37 Ca 0.01 0.14 -0.00 0.00 0.84 0.00 0.00 57.88 58.87 1a03 h LEU 37 Cb 0.09 0.43 -0.03 0.00 0.37 0.00 0.00 40.66 41.52 1a03 h LEU 37 CO -0.03 -0.42 0.42 0.16 -0.34 0.00 0.00 178.44 178.22 1a03 h ILE 38 N -0.53 1.19 -0.10 4.05 3.07 -0.85 0.12 117.51 124.45 1a03 h ILE 38 Ca 0.05 -0.40 0.04 0.00 1.55 0.00 0.00 64.86 66.10 1a03 h ILE 38 Cb 0.61 0.24 -0.04 0.00 -0.27 0.00 0.00 36.82 37.36 1a03 h ILE 38 CO -0.28 0.19 -0.13 1.56 -1.05 0.00 0.00 178.15 178.43 1a03 h GLN 39 N 0.92 -0.17 -0.44 0.16 4.20 -0.86 0.19 115.11 119.11 1a03 h GLN 39 Ca 0.24 0.01 0.06 0.00 0.06 0.00 0.00 58.65 59.02 1a03 h GLN 39 Cb -0.05 0.04 -0.05 0.00 0.30 0.00 0.00 27.48 27.72 1a03 h GLN 39 CO -0.05 -0.11 0.15 0.87 -0.67 0.00 0.00 178.83 179.02 1a03 h LYS 40 N -0.18 0.30 -0.34 1.46 1.57 -0.31 -0.96 116.57 118.11 1a03 h LYS 40 Ca 0.08 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.82 1a03 h LYS 40 Cb 0.29 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.52 1a03 h LYS 40 CO -0.21 0.20 0.12 0.93 -0.57 0.00 0.00 179.45 179.92 1a03 h GLU 41 N 0.31 0.49 0.06 3.15 5.08 -0.33 -3.14 114.58 120.20 1a03 h GLU 41 Ca 0.21 -0.06 -0.26 0.00 -1.00 0.00 0.00 59.36 58.25 1a03 h GLU 41 Cb 0.21 -0.09 0.01 0.00 0.50 0.00 0.00 28.75 29.37 1a03 h GLU 41 CO -0.22 0.42 -1.09 -0.07 -1.00 0.00 0.00 179.01 177.06 1a03 h LEU 42 N 0.48 0.60 0.00 1.33 3.38 0.46 -3.43 115.31 118.13 1a03 h LEU 42 Ca 0.12 -0.53 -0.32 0.00 0.09 0.00 0.00 57.88 57.24 1a03 h LEU 42 Cb 0.14 -0.19 0.16 0.00 0.09 0.00 0.00 40.66 40.85 1a03 h LEU 42 CO -0.01 1.36 0.10 1.07 0.09 0.00 0.00 178.44 181.05 1a03 n THR 43 N -3.71 0.00 0.00 0.22 5.66 -0.47 -0.60 114.28 115.38 1a03 n THR 43 Ca -0.09 -0.39 0.00 0.00 -3.05 0.00 0.00 64.05 60.52 1a03 n THR 43 Cb 0.92 -1.20 0.00 0.00 -1.55 0.00 0.00 70.33 68.50 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 -4.36 0.00 0.30 1.09 5.41 -1.26 -3.37 119.36 117.17 1a03 n ILE 44 Ca 0.12 0.00 0.17 0.00 1.00 0.00 0.00 62.75 64.04 1a03 n ILE 44 Cb 0.47 0.00 0.97 0.00 -0.71 0.00 0.00 39.64 40.37 1a03 n ILE 44 CO 0.00 0.00 0.00 1.23 0.00 0.00 0.00 176.55 177.78 1a03 h GLY 45 N 0.00 0.00 -3.37 7.39 0.00 -1.83 -3.47 103.07 101.78 1a03 h GLY 45 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1a03 h GLY 45 CO 0.00 0.00 -0.11 1.44 0.00 0.00 0.00 176.54 177.87 1a03 n SER 46 N -3.68 -3.00 0.00 0.19 7.64 -0.99 -4.61 113.62 109.18 1a03 n SER 46 Ca -0.02 0.14 0.00 0.00 1.01 0.00 0.00 58.87 59.99 1a03 n SER 46 Cb 0.11 -1.73 0.00 0.00 -1.01 0.00 0.00 64.21 61.58 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 -0.28 0.00 -0.29 1.43 5.02 0.23 -4.66 118.16 119.62 1a03 n LYS 47 Ca 0.01 0.00 0.27 0.00 -2.02 0.00 0.00 58.31 56.57 1a03 n LYS 47 Cb 0.05 0.00 0.61 0.00 -0.02 0.00 0.00 35.03 35.68 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 0.00 0.24 -0.39 -0.35 3.38 -1.85 0.14 115.31 116.48 1a03 h LEU 48 Ca 0.00 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1a03 h LEU 48 Cb 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 1a03 h LEU 48 CO 0.00 0.06 0.20 0.00 0.09 0.00 0.00 178.44 178.79 1a03 n GLN 49 N -4.43 0.04 -0.31 1.13 3.00 -1.26 -1.36 117.38 114.20 1a03 n GLN 49 Ca 0.23 0.43 0.18 0.00 -0.01 0.00 0.00 57.00 57.84 1a03 n GLN 49 Cb 0.97 -1.83 0.45 0.00 0.00 0.00 0.00 30.24 29.83 1a03 n GLN 49 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.06 177.44 1a03 h ASP 50 N 0.00 0.54 -1.02 1.08 2.03 -1.07 0.43 116.42 118.41 1a03 h ASP 50 Ca 0.00 0.07 0.27 0.00 -0.73 0.00 0.00 57.03 56.64 1a03 h ASP 50 Cb 0.40 -0.02 -0.12 0.00 -0.83 0.00 0.00 39.33 38.76 1a03 h ASP 50 CO 0.00 0.17 0.62 0.00 -1.03 0.00 0.00 179.24 179.00 1a03 h ALA 51 N 1.62 1.94 0.09 4.15 0.00 -1.48 0.56 119.26 126.15 1a03 h ALA 51 Ca 0.55 0.12 -0.12 0.00 0.00 0.00 0.00 54.91 55.46 1a03 h ALA 51 Cb 1.21 0.05 0.01 0.00 0.00 0.00 0.00 17.79 19.06 1a03 h ALA 51 CO -0.28 -0.43 -0.51 0.93 0.00 0.00 0.00 179.25 178.95 1a03 h GLU 52 N 0.48 0.19 -0.77 0.00 4.39 -0.53 -3.35 114.58 115.00 1a03 h GLU 52 Ca 0.66 -0.32 0.03 0.00 0.34 0.00 0.00 59.36 60.06 1a03 h GLU 52 Cb 1.41 0.12 -0.04 0.00 -0.10 0.00 0.00 28.75 30.14 1a03 h GLU 52 CO -0.46 1.15 0.51 -0.84 -1.16 0.00 0.00 179.01 178.21 1a03 h ILE 53 N -0.60 1.13 -0.91 3.13 -0.00 0.14 0.51 117.51 120.91 1a03 h ILE 53 Ca -0.09 -0.33 -0.01 0.00 -0.00 0.00 0.00 64.86 64.43 1a03 h ILE 53 Cb 1.40 0.09 -0.04 0.00 -0.00 0.00 0.00 36.82 38.27 1a03 h ILE 53 CO 0.10 0.17 0.52 -0.37 -0.00 0.00 0.00 178.15 178.57 1a03 h VAL 54 N 0.95 1.26 -0.12 0.16 -1.51 -1.19 0.17 116.25 115.98 1a03 h VAL 54 Ca 0.30 -0.60 -0.03 0.00 -1.23 0.00 0.00 66.70 65.15 1a03 h VAL 54 Cb 0.03 0.00 -0.00 0.00 -2.13 0.00 0.00 31.29 29.19 1a03 h VAL 54 CO -0.08 0.28 -0.02 0.50 -1.23 0.00 0.00 177.57 177.01 1a03 h LYS 55 N 1.26 0.23 -0.18 5.19 3.64 -1.13 0.23 116.57 125.81 1a03 h LYS 55 Ca 0.32 -0.08 0.00 0.00 -1.27 0.00 0.00 60.65 59.62 1a03 h LYS 55 Cb -0.01 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.79 1a03 h LYS 55 CO -0.06 0.52 0.11 -0.07 -2.27 0.00 0.00 179.45 177.68 1a03 h LEU 56 N -0.08 0.19 -0.10 5.20 4.07 -0.74 0.85 115.31 124.69 1a03 h LEU 56 Ca 0.03 -0.00 0.04 0.00 0.08 0.00 0.00 57.88 58.03 1a03 h LEU 56 Cb 0.43 -0.04 -0.06 0.00 1.08 0.00 0.00 40.66 42.07 1a03 h LEU 56 CO 0.01 0.14 -0.33 -0.03 -1.08 0.00 0.00 178.44 177.15 1a03 h MET 57 N 0.23 -0.40 -0.20 1.13 1.85 -0.62 0.15 114.93 117.05 1a03 h MET 57 Ca 0.07 0.03 0.05 0.00 -0.61 0.00 0.00 59.70 59.24 1a03 h MET 57 Cb -0.02 0.09 -0.06 0.00 0.43 0.00 0.00 31.60 32.04 1a03 h MET 57 CO -0.02 -0.27 -0.19 0.22 -0.40 0.00 0.00 176.91 176.25 1a03 h ASP 58 N -0.42 -0.60 0.30 1.39 3.58 -0.61 0.93 116.42 120.99 1a03 h ASP 58 Ca 0.09 0.11 -0.00 0.00 0.42 0.00 0.00 57.03 57.65 1a03 h ASP 58 Cb 0.55 0.29 -0.02 0.00 1.72 0.00 0.00 39.33 41.88 1a03 h ASP 58 CO -0.34 -0.23 -0.28 -0.78 -2.88 0.00 0.00 179.24 174.73 1a03 h ASP 59 N -0.20 -0.74 -0.86 2.28 1.82 -0.48 -2.66 116.42 115.57 1a03 h ASP 59 Ca 0.12 0.06 0.13 0.00 -0.39 0.00 0.00 57.03 56.95 1a03 h ASP 59 Cb 0.39 0.25 -0.09 0.00 0.68 0.00 0.00 39.33 40.56 1a03 h ASP 59 CO -0.32 -0.41 0.47 -0.07 -1.61 0.00 0.00 179.24 177.31 1a03 h LEU 60 N -0.60 0.63 -2.75 2.28 3.38 -0.42 -1.01 115.31 116.81 1a03 h LEU 60 Ca -0.01 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.03 1a03 h LEU 60 Cb 0.54 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.26 1a03 h LEU 60 CO -0.04 0.30 0.03 -0.78 0.09 0.00 0.00 178.44 178.04 1a03 h ASP 61 N 0.72 0.00 -1.06 -0.43 3.58 -0.46 -3.33 116.42 115.44 1a03 h ASP 61 Ca 0.45 0.00 0.39 0.00 0.42 0.00 0.00 57.03 58.29 1a03 h ASP 61 Cb 0.55 0.00 -0.16 0.00 1.72 0.00 0.00 39.33 41.44 1a03 h ASP 61 CO -0.31 0.00 0.61 0.03 -2.88 0.00 0.00 179.24 176.68 1a03 h ARG 62 N 0.00 0.12 -2.25 0.28 2.47 -1.07 -1.03 114.38 112.91 1a03 h ARG 62 Ca 0.01 -0.01 -0.15 0.00 -1.26 0.00 0.00 59.98 58.57 1a03 h ARG 62 Cb 0.07 -0.03 -0.05 0.00 -1.65 0.00 0.00 29.97 28.31 1a03 h ARG 62 CO -0.00 0.08 -0.13 0.27 0.56 0.00 0.00 179.97 180.75 1a03 n ASN 63 N -5.09 4.08 -3.62 7.04 6.94 -1.25 -4.71 115.26 118.64 1a03 n ASN 63 Ca 0.36 -2.26 -0.26 0.00 -0.02 0.00 0.00 54.58 52.40 1a03 n ASN 63 Cb 1.21 -1.10 -0.05 0.00 -2.36 0.00 0.00 39.78 37.49 1a03 n ASN 63 CO 0.00 0.00 0.00 2.29 -1.03 0.00 0.00 177.26 178.52 1a03 n LYS 64 N 2.63 -1.39 -3.64 -3.83 2.85 -0.53 -4.87 118.16 109.38 1a03 n LYS 64 Ca 0.34 0.09 -0.05 0.00 -1.05 0.00 0.00 58.31 57.64 1a03 n LYS 64 Cb 0.70 -4.16 -0.07 0.00 -0.65 0.00 0.00 35.03 30.85 1a03 n LYS 64 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 177.40 177.69 1a03 s ASP 65 N -2.63 -0.16 0.00 -5.58 2.15 -0.50 -5.04 116.67 104.91 1a03 s ASP 65 Ca 0.51 0.30 0.00 0.00 0.43 0.00 0.00 52.55 53.79 1a03 s ASP 65 Cb -0.30 0.30 0.00 0.00 -0.30 0.00 0.00 42.92 42.62 1a03 s ASP 65 CO 0.63 -0.06 1.69 0.00 -0.17 0.00 0.00 175.17 177.26 1a03 n GLN 66 N 1.69 0.89 -3.76 4.34 -0.00 -1.26 -4.18 117.38 115.10 1a03 n GLN 66 Ca -0.10 0.00 -0.14 0.00 -0.00 0.00 0.00 57.00 56.76 1a03 n GLN 66 Cb 0.57 -1.05 -0.14 0.00 -0.00 0.00 0.00 30.24 29.61 1a03 n GLN 66 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.06 175.85 1a03 s GLU 67 N 0.21 0.09 -0.02 2.61 2.02 -1.26 -4.19 118.70 118.15 1a03 s GLU 67 Ca 0.00 0.32 0.08 0.00 0.02 0.00 0.00 54.97 55.39 1a03 s GLU 67 Cb 0.00 -0.15 -0.02 0.00 0.10 0.00 0.00 34.13 34.06 1a03 s GLU 67 CO 0.00 -0.14 -0.25 0.08 0.02 0.00 0.00 175.26 174.97 1a03 s VAL 68 N 1.01 1.96 0.31 2.63 1.01 0.23 -4.91 120.40 122.63 1a03 s VAL 68 Ca -0.08 -1.06 -0.04 0.00 0.00 0.00 0.00 61.98 60.80 1a03 s VAL 68 Cb -0.10 -1.62 -0.05 0.00 0.00 0.00 0.00 36.38 34.61 1a03 s VAL 68 CO -0.05 0.55 0.57 0.21 0.00 0.00 0.00 175.10 176.39 1a03 s ASN 69 N -0.57 6.41 0.11 3.32 2.47 -1.26 0.02 114.94 125.44 1a03 s ASN 69 Ca 0.09 0.69 -0.21 0.00 0.42 0.00 0.00 52.86 53.84 1a03 s ASN 69 Cb -0.10 -2.13 -0.05 0.00 -1.45 0.00 0.00 41.25 37.52 1a03 s ASN 69 CO -0.01 -0.24 1.29 0.33 -3.72 0.00 0.00 177.10 174.75 1a03 n PHE 70 N -1.18 -0.30 0.14 0.43 -0.00 -1.25 0.18 117.46 115.47 1a03 n PHE 70 Ca -0.02 0.87 0.06 0.00 -0.00 0.00 0.00 57.45 58.35 1a03 n PHE 70 Cb 0.54 -0.54 0.52 0.00 -0.00 0.00 0.00 39.48 39.99 1a03 n PHE 70 CO 0.00 0.00 0.00 0.37 -0.00 0.00 0.00 176.76 177.13 1a03 h GLN 71 N 0.00 0.24 0.00 -4.13 5.75 -1.95 0.39 115.11 115.41 1a03 h GLN 71 Ca 0.11 -0.02 -0.15 0.00 -0.15 0.00 0.00 58.65 58.44 1a03 h GLN 71 Cb 0.28 -0.05 -0.02 0.00 1.07 0.00 0.00 27.48 28.76 1a03 h GLN 71 CO -0.65 0.20 -0.73 0.93 -2.65 0.00 0.00 178.83 175.93 1a03 h GLU 72 N 0.25 0.00 -0.22 1.69 3.07 -0.82 0.16 114.58 118.70 1a03 h GLU 72 Ca 0.06 0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.89 1a03 h GLU 72 Cb 0.04 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 27.94 1a03 h GLU 72 CO -0.01 0.73 0.01 -0.92 -1.40 0.00 0.00 179.01 177.42 1a03 h TYR 73 N 0.00 0.42 -0.24 4.33 3.20 0.15 0.22 116.97 125.05 1a03 h TYR 73 Ca -0.01 -0.07 0.04 0.00 3.14 0.00 0.00 58.73 61.83 1a03 h TYR 73 Cb 1.45 -0.11 -0.03 0.00 1.54 0.00 0.00 36.73 39.57 1a03 h TYR 73 CO 0.00 0.56 0.02 0.82 -1.64 0.00 0.00 178.16 177.93 1a03 h ILE 74 N 0.16 0.86 -0.70 1.81 5.03 -0.90 0.14 117.51 123.91 1a03 h ILE 74 Ca 0.06 -0.04 -0.01 0.00 -0.12 0.00 0.00 64.86 64.76 1a03 h ILE 74 Cb 0.39 0.74 -0.03 0.00 -3.03 0.00 0.00 36.82 34.89 1a03 h ILE 74 CO 0.01 0.02 0.39 0.74 -0.68 0.00 0.00 178.15 178.63 1a03 h THR 75 N 0.11 1.21 -0.63 -0.27 2.02 -0.45 0.70 112.91 115.60 1a03 h THR 75 Ca 0.11 -0.50 0.03 0.00 0.77 0.00 0.00 66.41 66.82 1a03 h THR 75 Cb 0.13 0.25 -0.04 0.00 -1.74 0.00 0.00 68.15 66.75 1a03 h THR 75 CO -0.17 0.23 0.38 0.15 0.37 0.00 0.00 175.52 176.48 1a03 h PHE 76 N 0.97 0.72 -0.18 3.16 3.57 -0.10 0.23 116.94 125.31 1a03 h PHE 76 Ca 0.25 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.82 1a03 h PHE 76 Cb 0.01 -0.23 -0.05 0.00 2.79 0.00 0.00 35.95 38.47 1a03 h PHE 76 CO 0.01 0.40 -0.14 1.25 -2.23 0.00 0.00 178.31 177.59 1a03 h LEU 77 N 0.75 -0.46 -0.54 0.59 6.46 0.47 -0.82 115.31 121.77 1a03 h LEU 77 Ca 0.26 0.09 0.09 0.00 -0.12 0.00 0.00 57.88 58.20 1a03 h LEU 77 Cb 0.05 0.23 -0.11 0.00 -0.73 0.00 0.00 40.66 40.10 1a03 h LEU 77 CO -0.12 -0.18 -0.37 1.23 -0.62 0.00 0.00 178.44 178.39 1a03 h GLY 78 N -0.15 -0.26 0.51 3.75 0.00 0.14 0.21 103.07 107.28 1a03 h GLY 78 Ca 0.11 0.47 0.01 0.00 0.00 0.00 0.00 47.33 47.92 1a03 h GLY 78 CO -0.27 -0.19 -0.34 0.00 0.00 0.00 0.00 176.54 175.73 1a03 h ALA 79 N 0.81 -0.66 -0.24 3.60 0.00 0.02 0.26 119.26 123.05 1a03 h ALA 79 Ca 0.20 -0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.09 1a03 h ALA 79 Cb 0.56 0.53 -0.07 0.00 0.00 0.00 0.00 17.79 18.81 1a03 h ALA 79 CO -0.65 -0.92 -0.20 -0.07 0.00 0.00 0.00 179.25 177.41 1a03 h LEU 80 N -0.64 -0.64 -0.09 0.00 3.38 -0.62 -0.95 115.31 115.76 1a03 h LEU 80 Ca 0.00 0.13 -0.00 0.00 0.09 0.00 0.00 57.88 58.10 1a03 h LEU 80 Cb 0.62 0.32 -0.00 0.00 0.09 0.00 0.00 40.66 41.68 1a03 h LEU 80 CO -0.13 -0.24 0.04 0.00 0.09 0.00 0.00 178.44 178.20 1a03 h ALA 81 N 0.91 0.11 -0.62 1.53 0.00 -0.79 -3.22 119.26 117.18 1a03 h ALA 81 Ca 0.14 -0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.03 1a03 h ALA 81 Cb 0.41 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.11 1a03 h ALA 81 CO -0.36 -0.32 0.33 1.98 0.00 0.00 0.00 179.25 180.88 1a03 h MET 82 N 0.00 0.59 0.00 0.00 1.85 0.01 0.42 114.93 117.80 1a03 h MET 82 Ca 0.03 -0.04 0.00 0.00 -0.61 0.00 0.00 59.70 59.08 1a03 h MET 82 Cb 0.14 -0.13 0.00 0.00 0.43 0.00 0.00 31.60 32.04 1a03 h MET 82 CO -0.00 0.39 0.00 0.44 -0.40 0.00 0.00 176.91 177.33 1a03 n ILE 83 N -4.84 1.32 -0.18 1.77 -5.35 -0.40 -0.25 119.36 111.42 1a03 n ILE 83 Ca 0.07 0.63 -0.06 0.00 -0.27 0.00 0.00 62.75 63.12 1a03 n ILE 83 Cb 0.18 -1.62 0.16 0.00 -1.74 0.00 0.00 39.64 36.62 1a03 n ILE 83 CO 0.00 0.00 0.00 -1.22 -1.76 0.00 0.00 176.55 173.57 1a03 n TYR 84 N -2.01 1.51 -0.40 4.28 4.01 0.14 -4.64 117.16 120.04 1a03 n TYR 84 Ca -0.01 -0.89 0.32 0.00 -0.16 0.00 0.00 57.90 57.16 1a03 n TYR 84 Cb 0.04 -0.51 0.61 0.00 -0.31 0.00 0.00 39.34 39.17 1a03 n TYR 84 CO 0.00 0.00 0.00 -0.97 -0.46 0.00 0.00 176.86 175.43 1a03 h ASN 85 N 1.31 0.29 -0.99 7.72 -0.00 -0.75 0.16 115.58 123.32 1a03 h ASN 85 Ca 0.20 0.10 0.21 0.00 -0.00 0.00 0.00 56.30 56.81 1a03 h ASN 85 Cb 1.75 0.07 -0.10 0.00 -0.00 0.00 0.00 38.32 40.04 1a03 h ASN 85 CO 0.48 -0.06 0.62 -0.33 -0.00 0.00 0.00 177.43 178.14 1a03 h GLU 86 N 0.19 0.61 -0.54 6.67 3.07 -1.86 0.22 114.58 122.94 1a03 h GLU 86 Ca 0.72 -0.04 -0.03 0.00 -0.50 0.00 0.00 59.36 59.51 1a03 h GLU 86 Cb 2.20 -0.14 -0.03 0.00 -0.84 0.00 0.00 28.75 29.94 1a03 h GLU 86 CO -0.32 0.41 0.23 0.00 -1.40 0.00 0.00 179.01 177.93 1a03 h ALA 87 N 1.65 1.39 0.21 3.43 0.00 -1.06 -2.66 119.26 122.21 1a03 h ALA 87 Ca 0.57 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.34 1a03 h ALA 87 Cb 1.07 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1a03 h ALA 87 CO -0.35 0.47 -0.10 -0.07 0.00 0.00 0.00 179.25 179.20 1a03 h LEU 88 N 0.77 -0.24 -4.53 0.00 3.38 -0.79 -3.25 115.31 110.65 1a03 h LEU 88 Ca 0.19 -0.29 -0.35 0.00 0.09 0.00 0.00 57.88 57.51 1a03 h LEU 88 Cb 0.13 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 40.92 1a03 h LEU 88 CO -0.02 0.27 1.35 1.17 0.09 0.00 0.00 178.44 181.30 1a03 n LYS 89 N -4.98 2.45 0.00 1.13 4.81 0.18 -5.14 118.16 116.61 1a03 n LYS 89 Ca -0.08 -1.38 0.14 0.00 -0.87 0.00 0.00 58.31 56.12 1a03 n LYS 89 Cb 0.26 -2.28 0.47 0.00 0.02 0.00 0.00 35.03 33.50 1a03 n LYS 89 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98