#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 2.66 -2.51 -5.12 0.00 -1.99 -3.41 119.26 108.88 1a03 h ALA 2 Ca 0.00 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 1a03 h ALA 2 Cb 0.00 0.05 -0.14 0.00 0.00 0.00 0.00 17.79 17.71 1a03 h ALA 2 CO 0.00 -0.89 -0.45 -1.54 0.00 0.00 0.00 179.25 176.36 1a03 s SER 3 N -5.84 0.17 0.25 0.00 1.04 -1.26 -4.98 113.70 103.08 1a03 s SER 3 Ca -0.05 -0.92 -0.03 0.00 0.48 0.00 0.00 55.95 55.43 1a03 s SER 3 Cb 0.20 0.35 0.49 0.00 0.10 0.00 0.00 66.02 67.17 1a03 s SER 3 CO 0.74 -0.78 1.74 -0.65 0.98 0.00 0.00 173.24 175.27 1a03 h PRO 4 N 2.74 0.51 0.18 4.02 0.11 -1.99 0.22 132.00 137.79 1a03 h PRO 4 Ca -0.33 -0.03 0.01 0.00 0.11 0.00 0.00 66.00 65.76 1a03 h PRO 4 Cb 1.20 -0.11 -0.03 0.00 0.11 0.00 0.00 31.00 32.17 1a03 h PRO 4 CO 0.55 0.34 -0.29 -0.07 -0.21 0.00 0.00 178.00 178.31 1a03 h LEU 5 N 0.52 -0.80 -1.39 2.35 4.07 -1.96 0.68 115.31 118.77 1a03 h LEU 5 Ca 0.43 0.09 -0.04 0.00 0.08 0.00 0.00 57.88 58.44 1a03 h LEU 5 Cb 0.63 0.29 -0.02 0.00 1.08 0.00 0.00 40.66 42.65 1a03 h LEU 5 CO -0.38 -0.39 0.00 0.44 -1.08 0.00 0.00 178.44 177.03 1a03 h ASP 6 N -0.54 0.37 -0.07 -0.43 3.32 -1.72 0.11 116.42 117.46 1a03 h ASP 6 Ca 0.01 -0.06 0.01 0.00 0.02 0.00 0.00 57.03 57.01 1a03 h ASP 6 Cb 0.54 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 39.99 1a03 h ASP 6 CO -0.13 0.43 0.02 -0.61 -1.72 0.00 0.00 179.24 177.24 1a03 h GLN 7 N 0.39 0.05 0.26 3.56 4.15 -0.17 0.24 115.11 123.60 1a03 h GLN 7 Ca 0.09 -0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.49 1a03 h GLN 7 Cb 0.26 -0.01 0.00 0.00 0.21 0.00 0.00 27.48 27.94 1a03 h GLN 7 CO 0.01 0.04 -0.12 0.00 -1.93 0.00 0.00 178.83 176.82 1a03 h ALA 8 N 1.04 -0.35 -0.22 3.38 0.00 0.21 0.28 119.26 123.61 1a03 h ALA 8 Ca 0.03 -0.13 0.06 0.00 0.00 0.00 0.00 54.91 54.87 1a03 h ALA 8 Cb 0.01 0.13 -0.07 0.00 0.00 0.00 0.00 17.79 17.87 1a03 h ALA 8 CO -0.03 -0.62 -0.23 0.82 0.00 0.00 0.00 179.25 179.19 1a03 h ILE 9 N -0.49 0.42 -0.50 0.00 2.04 -0.84 -0.33 117.51 117.81 1a03 h ILE 9 Ca -0.04 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.92 1a03 h ILE 9 Cb 0.37 0.42 -0.10 0.00 -0.74 0.00 0.00 36.82 36.77 1a03 h ILE 9 CO 0.06 0.00 -0.34 1.23 0.00 0.00 0.00 178.15 179.10 1a03 h GLY 10 N -0.24 -0.21 0.93 5.37 0.00 -0.19 0.14 103.07 108.87 1a03 h GLY 10 Ca 0.13 0.44 0.01 0.00 0.00 0.00 0.00 47.33 47.90 1a03 h GLY 10 CO -0.36 -0.20 -0.00 1.41 0.00 0.00 0.00 176.54 177.39 1a03 h LEU 11 N -0.21 -0.02 0.36 3.11 3.38 -0.44 0.28 115.31 121.77 1a03 h LEU 11 Ca 0.20 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.17 1a03 h LEU 11 Cb 0.55 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 1a03 h LEU 11 CO -0.61 -0.00 -0.29 -0.07 0.09 0.00 0.00 178.44 177.55 1a03 h LEU 12 N 0.01 -0.76 -1.07 1.67 3.38 -0.22 0.06 115.31 118.38 1a03 h LEU 12 Ca 0.02 0.06 -0.08 0.00 0.09 0.00 0.00 57.88 57.97 1a03 h LEU 12 Cb 0.02 0.25 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 1a03 h LEU 12 CO -0.03 -0.43 -0.24 0.16 0.09 0.00 0.00 178.44 177.98 1a03 h ILE 13 N -0.66 1.25 0.60 1.22 3.07 -0.75 -1.35 117.51 120.89 1a03 h ILE 13 Ca -0.03 -1.18 -0.02 0.00 1.55 0.00 0.00 64.86 65.18 1a03 h ILE 13 Cb 0.58 1.36 -0.01 0.00 -0.27 0.00 0.00 36.82 38.47 1a03 h ILE 13 CO -0.02 0.37 -0.49 1.23 -1.05 0.00 0.00 178.15 178.19 1a03 h GLY 14 N 0.99 -1.29 1.57 0.16 0.00 0.01 0.26 103.07 104.77 1a03 h GLY 14 Ca 0.05 0.57 -0.04 0.00 0.00 0.00 0.00 47.33 47.91 1a03 h GLY 14 CO 0.04 -0.40 0.06 1.19 0.00 0.00 0.00 176.54 177.43 1a03 h ILE 15 N -1.06 1.18 -0.15 2.60 2.10 -0.94 0.13 117.51 121.37 1a03 h ILE 15 Ca -0.08 -0.68 0.04 0.00 1.08 0.00 0.00 64.86 65.22 1a03 h ILE 15 Cb 0.89 0.84 -0.04 0.00 -1.09 0.00 0.00 36.82 37.43 1a03 h ILE 15 CO 0.00 0.24 -0.07 0.15 -1.08 0.00 0.00 178.15 177.39 1a03 h PHE 16 N 0.53 -0.17 -0.57 2.19 3.04 -0.90 0.15 116.94 121.20 1a03 h PHE 16 Ca 0.12 0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.09 1a03 h PHE 16 Cb 0.25 0.10 -0.03 0.00 2.56 0.00 0.00 35.95 38.83 1a03 h PHE 16 CO 0.01 -0.12 0.36 1.25 -2.02 0.00 0.00 178.31 177.79 1a03 h HIS 17 N -0.06 0.72 0.52 0.41 2.76 0.24 0.75 115.15 120.50 1a03 h HIS 17 Ca 0.08 0.01 -0.03 0.00 -2.20 0.00 0.00 60.37 58.24 1a03 h HIS 17 Cb 0.18 -0.24 0.01 0.00 1.55 0.00 0.00 27.41 28.91 1a03 h HIS 17 CO -0.21 0.47 -0.25 -0.22 -1.30 0.00 0.00 177.93 176.42 1a03 h LYS 18 N 0.77 -0.68 0.28 5.26 3.64 0.27 0.35 116.57 126.46 1a03 h LYS 18 Ca 0.21 0.05 0.01 0.00 -1.27 0.00 0.00 60.65 59.64 1a03 h LYS 18 Cb -0.06 0.15 -0.03 0.00 -0.41 0.00 0.00 32.23 31.88 1a03 h LYS 18 CO -0.04 -0.43 -0.39 1.88 -2.27 0.00 0.00 179.45 178.20 1a03 h TYR 19 N -0.74 -1.06 -0.96 1.91 0.05 -0.62 -1.94 116.97 113.61 1a03 h TYR 19 Ca -0.07 0.01 0.20 0.00 0.05 0.00 0.00 58.73 58.92 1a03 h TYR 19 Cb 0.55 0.43 -0.09 0.00 1.01 0.00 0.00 36.73 38.64 1a03 h TYR 19 CO -0.03 -0.52 0.61 1.03 -1.05 0.00 0.00 178.16 178.20 1a03 h SER 20 N -0.72 0.58 -0.79 3.88 0.87 -0.83 0.13 113.55 116.67 1a03 h SER 20 Ca -0.01 0.07 0.15 0.00 -1.23 0.00 0.00 61.79 60.77 1a03 h SER 20 Cb 0.69 -0.04 -0.05 0.00 -0.44 0.00 0.00 62.40 62.55 1a03 h SER 20 CO -0.13 0.21 0.52 1.23 -0.53 0.00 0.00 176.83 178.14 1a03 h GLY 21 N 0.57 0.81 -5.40 5.77 0.00 0.50 0.33 103.07 105.65 1a03 h GLY 21 Ca 0.53 -0.20 -0.52 0.00 0.00 0.00 0.00 47.33 47.14 1a03 h GLY 21 CO -0.27 0.06 3.04 0.28 0.00 0.00 0.00 176.54 179.65 1a03 n LYS 22 N -4.50 2.63 -3.02 4.80 4.76 0.46 -4.47 118.16 118.83 1a03 n LYS 22 Ca 0.15 -1.80 -0.21 0.00 -2.87 0.00 0.00 58.31 53.58 1a03 n LYS 22 Cb 0.53 -2.65 0.01 0.00 -1.84 0.00 0.00 35.03 31.08 1a03 n LYS 22 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 1a03 n GLU 23 N 4.32 -3.72 -0.02 1.97 1.02 -1.22 -4.86 120.64 118.14 1a03 n GLU 23 Ca 0.57 0.71 -0.22 0.00 -0.02 0.00 0.00 57.16 58.20 1a03 n GLU 23 Cb 0.20 -5.46 -0.13 0.00 -0.02 0.00 0.00 31.44 26.02 1a03 n GLU 23 CO 0.00 0.00 0.00 0.78 1.18 0.00 0.00 177.13 179.09 1a03 h GLY 24 N -0.93 0.24 0.00 0.62 0.00 -0.69 -3.49 103.07 98.83 1a03 h GLY 24 Ca -0.46 -0.62 0.00 0.00 0.00 0.00 0.00 47.33 46.26 1a03 h GLY 24 CO 0.52 0.54 0.00 1.34 0.00 0.00 0.00 176.54 178.95 1a03 n ASP 25 N -3.71 0.00 -4.79 0.19 2.03 0.30 -4.82 116.55 105.75 1a03 n ASP 25 Ca -0.32 0.00 -0.33 0.00 0.52 0.00 0.00 54.79 54.66 1a03 n ASP 25 Cb 0.97 0.00 0.02 0.00 -0.72 0.00 0.00 41.12 41.38 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 0.00 3.23 -1.37 -0.67 1.02 -1.26 -4.91 119.74 115.78 1a03 s LYS 26 Ca 0.00 1.26 -0.12 0.00 0.02 0.00 0.00 55.97 57.13 1a03 s LYS 26 Cb 0.00 -2.02 -0.04 0.00 -0.52 0.00 0.00 37.83 35.25 1a03 s LYS 26 CO 0.00 -0.89 2.44 1.58 -0.92 0.00 0.00 175.35 177.57 1a03 n HIS 27 N -2.04 2.65 -4.12 3.18 -0.00 -1.26 -4.76 115.22 108.86 1a03 n HIS 27 Ca 0.09 -2.75 -0.09 0.00 0.46 0.00 0.00 57.72 55.44 1a03 n HIS 27 Cb 0.53 -2.32 -0.10 0.00 -0.12 0.00 0.00 29.99 27.98 1a03 n HIS 27 CO 0.00 0.00 0.00 0.95 0.46 0.00 0.00 176.34 177.75 1a03 s THR 28 N 3.08 0.43 -0.23 3.57 -4.23 -1.26 -3.20 115.64 113.79 1a03 s THR 28 Ca 0.56 -1.82 -0.16 0.00 -1.18 0.00 0.00 61.69 59.09 1a03 s THR 28 Cb 0.15 -1.53 -0.04 0.00 1.34 0.00 0.00 72.50 72.42 1a03 s THR 28 CO -0.05 -0.91 0.41 -0.76 -0.54 0.00 0.00 174.62 172.77 1a03 s LEU 29 N -2.90 4.10 0.60 4.79 1.43 0.60 -4.56 118.68 122.75 1a03 s LEU 29 Ca 0.08 0.45 0.02 0.00 -1.03 0.00 0.00 54.13 53.64 1a03 s LEU 29 Cb 0.06 -2.51 0.07 0.00 0.03 0.00 0.00 46.19 43.84 1a03 s LEU 29 CO -0.07 -0.14 0.84 -0.55 0.23 0.00 0.00 176.35 176.65 1a03 s SER 30 N 1.30 4.98 0.15 2.29 0.15 -1.26 -0.80 113.70 120.53 1a03 s SER 30 Ca 0.18 -0.22 -0.25 0.00 0.70 0.00 0.00 55.95 56.37 1a03 s SER 30 Cb -0.15 -0.49 -0.00 0.00 -1.71 0.00 0.00 66.02 63.67 1a03 s SER 30 CO 0.09 -1.37 1.36 0.29 1.20 0.00 0.00 173.24 174.81 1a03 n LYS 31 N -2.47 -0.35 -0.31 5.44 5.02 -1.26 -0.09 118.16 124.14 1a03 n LYS 31 Ca 0.11 1.34 -0.00 0.00 -2.02 0.00 0.00 58.31 57.73 1a03 n LYS 31 Cb 0.60 -1.97 0.17 0.00 -0.02 0.00 0.00 35.03 33.81 1a03 n LYS 31 CO 0.00 0.00 0.00 1.57 -0.52 0.00 0.00 177.40 178.45 1a03 h LYS 32 N 0.00 1.17 -0.26 1.97 2.10 -1.95 0.88 116.57 120.49 1a03 h LYS 32 Ca 0.18 -0.07 -0.11 0.00 -2.00 0.00 0.00 60.65 58.65 1a03 h LYS 32 Cb 0.40 -0.26 -0.00 0.00 -0.90 0.00 0.00 32.23 31.46 1a03 h LYS 32 CO -0.84 0.78 -0.26 0.93 -2.00 0.00 0.00 179.45 178.05 1a03 h GLU 33 N 1.21 0.63 -0.38 0.07 4.39 -0.86 0.84 114.58 120.49 1a03 h GLU 33 Ca 0.34 -0.34 0.03 0.00 0.34 0.00 0.00 59.36 59.73 1a03 h GLU 33 Cb -0.10 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.53 1a03 h GLU 33 CO -0.08 0.94 0.18 1.25 -1.16 0.00 0.00 179.01 180.14 1a03 h LEU 34 N 0.35 0.26 -0.12 1.33 5.85 -0.53 0.40 115.31 122.84 1a03 h LEU 34 Ca 0.04 0.02 0.04 0.00 0.84 0.00 0.00 57.88 58.82 1a03 h LEU 34 Cb 0.83 -0.03 -0.05 0.00 0.37 0.00 0.00 40.66 41.78 1a03 h LEU 34 CO 0.06 0.19 -0.15 0.50 -0.34 0.00 0.00 178.44 178.71 1a03 h LYS 35 N 0.37 -0.18 -0.29 1.25 3.64 -0.58 0.48 116.57 121.26 1a03 h LYS 35 Ca 0.16 0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.62 1a03 h LYS 35 Cb 0.08 0.04 -0.06 0.00 -0.41 0.00 0.00 32.23 31.87 1a03 h LYS 35 CO -0.12 -0.12 -0.13 0.93 -2.27 0.00 0.00 179.45 177.75 1a03 h GLU 36 N -0.19 -0.07 0.19 1.90 5.08 -0.40 0.18 114.58 121.28 1a03 h GLU 36 Ca 0.09 0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.47 1a03 h GLU 36 Cb 0.32 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.56 1a03 h GLU 36 CO -0.23 -0.05 -0.31 1.25 -1.00 0.00 0.00 179.01 178.67 1a03 h LEU 37 N -0.08 -0.87 -0.54 1.33 5.85 -0.46 0.22 115.31 120.77 1a03 h LEU 37 Ca 0.15 0.09 0.10 0.00 0.84 0.00 0.00 57.88 59.06 1a03 h LEU 37 Cb 0.30 0.32 -0.08 0.00 0.37 0.00 0.00 40.66 41.57 1a03 h LEU 37 CO -0.35 -0.41 0.11 0.40 -0.34 0.00 0.00 178.44 177.85 1a03 h ILE 38 N -0.58 0.69 -0.15 4.05 2.04 -0.52 0.12 117.51 123.16 1a03 h ILE 38 Ca 0.01 -0.08 0.02 0.00 1.00 0.00 0.00 64.86 65.81 1a03 h ILE 38 Cb 0.57 0.42 -0.02 0.00 -0.74 0.00 0.00 36.82 37.05 1a03 h ILE 38 CO -0.13 0.05 0.02 -0.61 0.00 0.00 0.00 178.15 177.47 1a03 h GLN 39 N 0.25 0.08 -0.37 2.37 4.15 -0.26 0.20 115.11 121.53 1a03 h GLN 39 Ca 0.28 -0.00 -0.04 0.00 0.77 0.00 0.00 58.65 59.65 1a03 h GLN 39 Cb 0.39 -0.02 -0.01 0.00 0.21 0.00 0.00 27.48 28.05 1a03 h GLN 39 CO -0.36 0.05 0.07 0.87 -1.93 0.00 0.00 178.83 177.54 1a03 h LYS 40 N 0.08 0.61 -0.59 1.69 1.57 -0.33 -2.04 116.57 117.55 1a03 h LYS 40 Ca 0.07 -0.16 0.09 0.00 -1.87 0.00 0.00 60.65 58.78 1a03 h LYS 40 Cb 0.06 -0.07 -0.04 0.00 0.08 0.00 0.00 32.23 32.26 1a03 h LYS 40 CO -0.09 0.66 0.39 0.93 -0.57 0.00 0.00 179.45 180.77 1a03 h GLU 41 N 0.45 0.44 -5.30 3.15 5.08 -0.55 -3.47 114.58 114.39 1a03 h GLU 41 Ca 0.11 -0.03 -0.30 0.00 -1.00 0.00 0.00 59.36 58.14 1a03 h GLU 41 Cb 0.34 -0.10 0.15 0.00 0.50 0.00 0.00 28.75 29.64 1a03 h GLU 41 CO 0.00 0.29 -0.68 -0.11 -1.00 0.00 0.00 179.01 177.51 1a03 n LEU 42 N -4.47 -3.78 -3.75 1.33 7.94 0.69 -4.87 117.00 110.10 1a03 n LEU 42 Ca 0.09 -0.55 -0.42 0.00 -1.11 0.00 0.00 56.01 54.02 1a03 n LEU 42 Cb 0.33 -2.86 -0.04 0.00 0.53 0.00 0.00 43.42 41.37 1a03 n LEU 42 CO 0.34 0.37 2.17 1.07 -1.11 0.00 0.00 177.39 180.23 1a03 n THR 43 N -3.92 2.21 -1.59 1.96 5.66 -1.24 -4.95 114.28 112.41 1a03 n THR 43 Ca -0.23 -1.97 -0.39 0.00 -3.05 0.00 0.00 64.05 58.40 1a03 n THR 43 Cb 0.64 -2.37 0.03 0.00 -1.55 0.00 0.00 70.33 67.09 1a03 n THR 43 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1a03 n ILE 44 N 5.99 2.96 -0.40 1.09 3.06 -1.26 -4.70 119.36 126.10 1a03 n ILE 44 Ca 0.50 -0.50 -0.25 0.00 -2.50 0.00 0.00 62.75 59.99 1a03 n ILE 44 Cb 0.41 -1.09 -0.07 0.00 0.54 0.00 0.00 39.64 39.43 1a03 n ILE 44 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 1a03 n GLY 45 N 1.32 0.78 2.54 4.50 0.00 -1.26 -4.76 105.19 108.30 1a03 n GLY 45 Ca 0.12 -0.53 -0.41 0.00 0.00 0.00 0.00 46.02 45.20 1a03 n GLY 45 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1a03 n SER 46 N 7.00 6.95 0.00 1.61 7.64 -1.26 -4.92 113.62 130.64 1a03 n SER 46 Ca 0.27 -2.88 0.00 0.00 1.01 0.00 0.00 58.87 57.26 1a03 n SER 46 Cb 0.26 -1.51 0.00 0.00 -1.01 0.00 0.00 64.21 61.95 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 3.60 0.00 0.03 1.43 5.02 -1.26 -0.41 118.16 126.56 1a03 n LYS 47 Ca 0.62 0.00 -0.12 0.00 -2.02 0.00 0.00 58.31 56.79 1a03 n LYS 47 Cb 0.29 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.22 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 -0.01 -0.58 -0.35 -0.00 -1.99 0.21 115.31 112.60 1a03 h LEU 48 Ca 0.00 -0.13 0.05 0.00 -0.00 0.00 0.00 57.88 57.80 1a03 h LEU 48 Cb 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 40.66 40.61 1a03 h LEU 48 CO 0.00 0.12 0.31 1.56 -0.00 0.00 0.00 178.44 180.44 1a03 h GLN 49 N -0.13 0.57 -0.43 1.13 7.50 -1.16 -0.11 115.11 122.48 1a03 h GLN 49 Ca -0.00 -0.03 -0.06 0.00 0.50 0.00 0.00 58.65 59.05 1a03 h GLN 49 Cb 0.13 -0.13 -0.02 0.00 0.05 0.00 0.00 27.48 27.51 1a03 h GLN 49 CO 0.00 0.38 0.02 -0.44 -1.50 0.00 0.00 178.83 177.29 1a03 h ASP 50 N 0.59 0.65 -0.76 1.46 5.19 -0.66 0.24 116.42 123.13 1a03 h ASP 50 Ca 0.26 -0.14 0.07 0.00 -0.62 0.00 0.00 57.03 56.59 1a03 h ASP 50 Cb 0.15 -0.17 -0.06 0.00 0.18 0.00 0.00 39.33 39.43 1a03 h ASP 50 CO -0.16 0.71 0.44 0.00 -3.12 0.00 0.00 179.24 177.11 1a03 h ALA 51 N 1.37 1.04 -0.53 3.45 0.00 0.52 0.21 119.26 125.33 1a03 h ALA 51 Ca 0.14 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 1a03 h ALA 51 Cb 0.38 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1a03 h ALA 51 CO 0.01 0.14 0.21 0.93 0.00 0.00 0.00 179.25 180.54 1a03 h GLU 52 N 0.80 0.76 -0.57 0.00 4.39 0.27 0.82 114.58 121.05 1a03 h GLU 52 Ca 0.34 -0.11 -0.02 0.00 0.34 0.00 0.00 59.36 59.91 1a03 h GLU 52 Cb 0.21 -0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 28.70 1a03 h GLU 52 CO -0.19 0.62 0.29 0.82 -1.16 0.00 0.00 179.01 179.39 1a03 h ILE 53 N 0.75 1.20 -0.43 3.13 1.08 0.15 0.12 117.51 123.50 1a03 h ILE 53 Ca 0.18 -0.55 -0.00 0.00 -0.39 0.00 0.00 64.86 64.10 1a03 h ILE 53 Cb 0.15 0.51 -0.02 0.00 -3.07 0.00 0.00 36.82 34.39 1a03 h ILE 53 CO -0.02 0.22 0.27 0.58 -0.69 0.00 0.00 178.15 178.52 1a03 h VAL 54 N 0.78 1.13 -0.29 1.67 2.07 -0.16 0.14 116.25 121.58 1a03 h VAL 54 Ca 0.20 -0.29 0.05 0.00 0.82 0.00 0.00 66.70 67.48 1a03 h VAL 54 Cb 0.09 0.54 -0.04 0.00 -1.52 0.00 0.00 31.29 30.36 1a03 h VAL 54 CO -0.03 0.13 0.01 0.50 0.02 0.00 0.00 177.57 178.21 1a03 h LYS 55 N 0.58 0.10 0.02 1.57 3.64 -0.54 0.16 116.57 122.11 1a03 h LYS 55 Ca 0.16 -0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.55 1a03 h LYS 55 Cb -0.02 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.76 1a03 h LYS 55 CO -0.03 0.07 -0.11 1.25 -2.27 0.00 0.00 179.45 178.36 1a03 h LEU 56 N 0.11 -0.30 -0.32 5.20 5.85 -0.38 0.15 115.31 125.61 1a03 h LEU 56 Ca 0.14 0.04 0.07 0.00 0.84 0.00 0.00 57.88 58.97 1a03 h LEU 56 Cb 0.17 0.13 -0.08 0.00 0.37 0.00 0.00 40.66 41.25 1a03 h LEU 56 CO -0.22 -0.16 -0.28 -0.03 -0.34 0.00 0.00 178.44 177.41 1a03 h MET 57 N -0.19 -0.24 -0.04 1.25 4.05 -0.35 0.40 114.93 119.80 1a03 h MET 57 Ca 0.03 0.02 0.01 0.00 -0.28 0.00 0.00 59.70 59.48 1a03 h MET 57 Cb 0.23 0.06 -0.01 0.00 -0.80 0.00 0.00 31.60 31.07 1a03 h MET 57 CO -0.09 -0.16 -0.04 0.22 0.23 0.00 0.00 176.91 177.06 1a03 h ASP 58 N -0.25 -0.13 -0.86 1.39 3.58 -0.70 0.25 116.42 119.70 1a03 h ASP 58 Ca 0.16 0.03 0.12 0.00 0.42 0.00 0.00 57.03 57.76 1a03 h ASP 58 Cb 0.50 0.06 -0.08 0.00 1.72 0.00 0.00 39.33 41.53 1a03 h ASP 58 CO -0.46 -0.06 0.48 -0.78 -2.88 0.00 0.00 179.24 175.54 1a03 h ASP 59 N -0.06 0.64 0.08 2.28 3.58 0.06 -2.78 116.42 120.22 1a03 h ASP 59 Ca 0.03 0.07 -0.00 0.00 0.42 0.00 0.00 57.03 57.55 1a03 h ASP 59 Cb 0.10 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.11 1a03 h ASP 59 CO -0.07 0.32 -0.04 -0.07 -2.88 0.00 0.00 179.24 176.49 1a03 h LEU 60 N 0.73 -0.09 -6.67 2.28 3.38 -0.76 -3.38 115.31 110.79 1a03 h LEU 60 Ca 0.44 0.00 -0.67 0.00 0.09 0.00 0.00 57.88 57.74 1a03 h LEU 60 Cb 0.53 0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.26 1a03 h LEU 60 CO -0.31 0.19 2.67 -0.67 0.09 0.00 0.00 178.44 180.41 1a03 n ASP 61 N -3.73 3.95 -3.62 -0.43 2.03 0.87 -4.85 116.55 110.78 1a03 n ASP 61 Ca -0.01 -2.83 -0.42 0.00 0.52 0.00 0.00 54.79 52.05 1a03 n ASP 61 Cb 0.04 -1.62 -0.04 0.00 -0.72 0.00 0.00 41.12 38.78 1a03 n ASP 61 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1a03 n ARG 62 N 6.96 1.95 -3.76 -0.67 1.74 -1.06 -4.24 116.66 117.58 1a03 n ARG 62 Ca 0.50 -2.03 -0.27 0.00 -0.77 0.00 0.00 57.85 55.28 1a03 n ARG 62 Cb 0.41 -2.99 0.05 0.00 -1.02 0.00 0.00 32.46 28.92 1a03 n ARG 62 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1a03 n ASN 63 N 6.81 -5.49 -3.36 0.55 5.15 -1.26 -4.87 115.26 112.79 1a03 n ASN 63 Ca 0.51 -0.66 -0.39 0.00 -0.60 0.00 0.00 54.58 53.43 1a03 n ASN 63 Cb 0.38 -4.45 -0.02 0.00 -0.53 0.00 0.00 39.78 35.15 1a03 n ASN 63 CO 0.00 0.00 0.00 0.29 1.40 0.00 0.00 177.26 178.95 1a03 n LYS 64 N -4.83 3.88 0.00 1.20 5.02 -1.26 -4.83 118.16 117.34 1a03 n LYS 64 Ca 0.02 -2.48 0.00 0.00 -2.02 0.00 0.00 58.31 53.83 1a03 n LYS 64 Cb 0.55 -2.77 0.00 0.00 -0.02 0.00 0.00 35.03 32.78 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 3.24 0.00 -1.46 4.39 2.03 -1.26 -0.50 116.55 122.99 1a03 n ASP 65 Ca 0.75 0.00 -0.05 0.00 0.52 0.00 0.00 54.79 56.01 1a03 n ASP 65 Cb 0.24 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.62 1a03 n ASP 65 CO 0.00 0.00 0.00 1.67 -1.92 0.00 0.00 177.20 176.95 1a03 n GLN 66 N 0.00 0.35 -3.57 -0.67 -0.06 -1.26 -5.12 117.38 107.05 1a03 n GLN 66 Ca 0.00 -1.18 -0.21 0.00 -2.00 0.00 0.00 57.00 53.61 1a03 n GLN 66 Cb 0.00 0.40 -0.03 0.00 -4.06 0.00 0.00 30.24 26.55 1a03 n GLN 66 CO 0.00 0.00 0.00 -1.21 -0.20 0.00 0.00 177.06 175.65 1a03 s GLU 67 N -0.06 2.51 -0.07 3.69 0.41 0.34 -4.02 118.70 121.50 1a03 s GLU 67 Ca 0.05 -1.57 0.03 0.00 -0.41 0.00 0.00 54.97 53.08 1a03 s GLU 67 Cb 0.14 -2.36 0.01 0.00 -1.78 0.00 0.00 34.13 30.13 1a03 s GLU 67 CO -0.04 -0.23 -0.16 0.08 -0.49 0.00 0.00 175.26 174.42 1a03 s VAL 68 N -2.49 1.42 0.23 2.63 1.01 0.02 -4.60 120.40 118.61 1a03 s VAL 68 Ca 0.48 -0.66 -0.06 0.00 0.00 0.00 0.00 61.98 61.74 1a03 s VAL 68 Cb -0.03 -1.26 -0.06 0.00 0.00 0.00 0.00 36.38 35.04 1a03 s VAL 68 CO 0.28 0.42 0.49 0.21 0.00 0.00 0.00 175.10 176.49 1a03 s ASN 69 N 0.44 6.50 0.30 3.32 3.84 -1.26 -0.29 114.94 127.79 1a03 s ASN 69 Ca -0.13 0.71 0.06 0.00 0.21 0.00 0.00 52.86 53.70 1a03 s ASN 69 Cb -0.15 -2.14 0.81 0.00 -0.55 0.00 0.00 41.25 39.22 1a03 s ASN 69 CO 0.05 -0.08 1.66 0.15 -2.79 0.00 0.00 177.10 176.08 1a03 h PHE 70 N 2.25 0.54 -0.64 0.43 3.57 -1.92 0.35 116.94 121.52 1a03 h PHE 70 Ca -0.47 0.05 0.13 0.00 3.53 0.00 0.00 57.97 61.21 1a03 h PHE 70 Cb 1.18 -0.09 -0.11 0.00 2.79 0.00 0.00 35.95 39.72 1a03 h PHE 70 CO 0.59 -0.18 0.01 0.37 -2.23 0.00 0.00 178.31 176.88 1a03 h GLN 71 N 0.27 0.12 -0.15 1.11 -0.00 -1.94 0.58 115.11 115.11 1a03 h GLN 71 Ca 0.60 -0.01 -0.15 0.00 -0.00 0.00 0.00 58.65 59.10 1a03 h GLN 71 Cb 1.25 -0.03 -0.01 0.00 0.00 0.00 0.00 27.48 28.69 1a03 h GLN 71 CO -0.63 0.08 -0.53 0.93 0.00 0.00 0.00 178.83 178.68 1a03 h GLU 72 N 0.13 0.42 -0.15 1.69 4.39 -0.73 0.73 114.58 121.06 1a03 h GLU 72 Ca 0.34 -0.26 0.01 0.00 0.34 0.00 0.00 59.36 59.79 1a03 h GLU 72 Cb 0.55 0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.22 1a03 h GLU 72 CO -0.54 0.85 0.06 -0.92 -1.16 0.00 0.00 179.01 177.29 1a03 h TYR 73 N 0.33 0.10 0.10 4.33 3.20 -0.07 0.36 116.97 125.32 1a03 h TYR 73 Ca 0.01 0.01 0.02 0.00 3.14 0.00 0.00 58.73 61.90 1a03 h TYR 73 Cb 1.04 -0.02 -0.03 0.00 1.54 0.00 0.00 36.73 39.25 1a03 h TYR 73 CO 0.03 0.06 -0.23 0.82 -1.64 0.00 0.00 178.16 177.20 1a03 h ILE 74 N 0.13 0.48 -0.89 1.81 1.08 -0.65 0.01 117.51 119.49 1a03 h ILE 74 Ca 0.06 0.00 0.07 0.00 -0.39 0.00 0.00 64.86 64.60 1a03 h ILE 74 Cb 0.03 0.48 -0.06 0.00 -3.07 0.00 0.00 36.82 34.20 1a03 h ILE 74 CO -0.06 0.00 0.58 0.74 -0.69 0.00 0.00 178.15 178.72 1a03 h THR 75 N -0.42 1.05 -0.60 -0.27 2.02 -0.63 -0.88 112.91 113.19 1a03 h THR 75 Ca 0.03 -0.34 -0.04 0.00 0.77 0.00 0.00 66.41 66.84 1a03 h THR 75 Cb 0.45 -0.02 -0.03 0.00 -1.74 0.00 0.00 68.15 66.81 1a03 h THR 75 CO -0.14 0.18 0.22 0.15 0.37 0.00 0.00 175.52 176.29 1a03 h PHE 76 N 0.98 0.93 -0.30 3.16 3.57 0.18 0.27 116.94 125.74 1a03 h PHE 76 Ca 0.38 -0.08 0.06 0.00 3.53 0.00 0.00 57.97 61.87 1a03 h PHE 76 Cb 0.23 -0.27 -0.06 0.00 2.79 0.00 0.00 35.95 38.64 1a03 h PHE 76 CO -0.00 0.75 -0.08 1.25 -2.23 0.00 0.00 178.31 178.00 1a03 h LEU 77 N 0.83 -0.29 -0.23 0.59 6.46 0.27 0.61 115.31 123.55 1a03 h LEU 77 Ca 0.20 0.09 0.05 0.00 -0.12 0.00 0.00 57.88 58.10 1a03 h LEU 77 Cb 0.24 0.19 -0.07 0.00 -0.73 0.00 0.00 40.66 40.28 1a03 h LEU 77 CO -0.01 -0.10 -0.43 1.23 -0.62 0.00 0.00 178.44 178.51 1a03 h GLY 78 N -0.00 -0.67 0.44 3.75 0.00 -0.46 -1.51 103.07 104.60 1a03 h GLY 78 Ca 0.15 0.54 0.06 0.00 0.00 0.00 0.00 47.33 48.08 1a03 h GLY 78 CO -0.31 -0.21 0.00 0.00 0.00 0.00 0.00 176.54 176.02 1a03 h ALA 79 N 0.20 0.33 0.35 3.60 0.00 0.36 0.29 119.26 124.39 1a03 h ALA 79 Ca 0.09 0.10 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 1a03 h ALA 79 Cb 0.61 0.17 -0.03 0.00 0.00 0.00 0.00 17.79 18.54 1a03 h ALA 79 CO -0.46 -0.40 -0.47 -0.07 0.00 0.00 0.00 179.25 177.86 1a03 h LEU 80 N 0.10 -1.31 -0.74 0.00 3.38 -0.64 -2.61 115.31 113.49 1a03 h LEU 80 Ca 0.17 0.12 0.08 0.00 0.09 0.00 0.00 57.88 58.34 1a03 h LEU 80 Cb 0.24 0.45 -0.07 0.00 0.09 0.00 0.00 40.66 41.38 1a03 h LEU 80 CO -0.29 -0.59 0.40 0.00 0.09 0.00 0.00 178.44 178.05 1a03 h ALA 81 N -0.58 1.02 0.00 1.53 0.00 -0.87 -2.73 119.26 117.62 1a03 h ALA 81 Ca -0.03 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1a03 h ALA 81 Cb 0.79 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1a03 h ALA 81 CO -0.13 0.05 0.00 -0.12 0.00 0.00 0.00 179.25 179.05 1a03 n MET 82 N -4.79 0.13 -0.13 0.00 0.00 1.00 -0.42 117.12 112.91 1a03 n MET 82 Ca 0.11 0.57 0.05 0.00 -0.00 0.00 0.00 57.70 58.42 1a03 n MET 82 Cb 0.23 -1.88 0.36 0.00 0.00 0.00 0.00 33.22 31.93 1a03 n MET 82 CO 0.00 0.00 0.00 0.97 0.00 0.00 0.00 175.97 176.94 1a03 h ILE 83 N 0.00 1.08 0.00 1.12 6.09 -1.31 -3.46 117.51 121.04 1a03 h ILE 83 Ca 0.00 -0.25 0.00 0.00 -1.37 0.00 0.00 64.86 63.24 1a03 h ILE 83 Cb 0.08 0.28 0.00 0.00 0.47 0.00 0.00 36.82 37.66 1a03 h ILE 83 CO 0.00 0.13 0.00 -1.22 -3.07 0.00 0.00 178.15 173.99 1a03 n TYR 84 N -4.46 0.00 -1.72 2.19 4.01 0.44 -4.92 117.16 112.70 1a03 n TYR 84 Ca 0.08 0.00 -0.62 0.00 -0.16 0.00 0.00 57.90 57.20 1a03 n TYR 84 Cb 0.14 0.00 -0.08 0.00 -0.31 0.00 0.00 39.34 39.08 1a03 n TYR 84 CO 0.00 0.00 0.00 0.27 -0.46 0.00 0.00 176.86 176.67 1a03 n ASN 85 N 0.76 1.92 0.00 7.72 2.04 -1.26 -0.53 115.26 125.91 1a03 n ASN 85 Ca 0.00 1.11 0.00 0.00 -0.44 0.00 0.00 54.58 55.25 1a03 n ASN 85 Cb 0.00 -1.04 0.00 0.00 -2.53 0.00 0.00 39.78 36.21 1a03 n ASN 85 CO 0.00 0.00 0.00 -0.62 -0.44 0.00 0.00 177.26 176.20 1a03 n GLU 86 N 4.90 0.00 -0.35 -3.83 -0.58 -1.26 -4.57 120.64 114.95 1a03 n GLU 86 Ca 0.29 0.00 0.06 0.00 -0.42 0.00 0.00 57.16 57.08 1a03 n GLU 86 Cb 0.05 0.00 0.14 0.00 -0.57 0.00 0.00 31.44 31.06 1a03 n GLU 86 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1a03 h ALA 87 N 0.00 0.65 -0.51 0.62 0.00 -1.83 -0.10 119.26 118.09 1a03 h ALA 87 Ca 0.00 0.38 0.15 0.00 0.00 0.00 0.00 54.91 55.43 1a03 h ALA 87 Cb 0.00 0.73 -0.02 0.00 0.00 0.00 0.00 17.79 18.50 1a03 h ALA 87 CO 0.00 -0.39 0.39 1.25 0.00 0.00 0.00 179.25 180.50 1a03 h LEU 88 N 0.00 0.00 -0.88 0.00 5.85 -1.05 -0.47 115.31 118.76 1a03 h LEU 88 Ca 0.47 0.00 0.13 0.00 0.84 0.00 0.00 57.88 59.32 1a03 h LEU 88 Cb 0.72 0.00 -0.09 0.00 0.37 0.00 0.00 40.66 41.66 1a03 h LEU 88 CO -0.99 0.00 0.49 0.11 -0.34 0.00 0.00 178.44 177.71 1a03 h LYS 89 N 0.00 0.72 0.00 1.25 1.79 -1.24 -3.52 116.57 115.56 1a03 h LYS 89 Ca 0.24 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.67 1a03 h LYS 89 Cb 1.01 -0.16 0.00 0.00 -1.58 0.00 0.00 32.23 31.50 1a03 h LYS 89 CO -0.00 0.47 0.00 0.41 -1.08 0.00 0.00 179.45 179.25