#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 -0.96 -0.02 -5.12 0.00 -1.26 -5.12 121.76 109.28 1a03 s ALA 2 Ca 0.00 -0.12 -0.30 0.00 0.00 0.00 0.00 51.96 51.54 1a03 s ALA 2 Cb 0.00 0.80 0.11 0.00 0.00 0.00 0.00 23.12 24.03 1a03 s ALA 2 CO 0.00 -0.74 0.99 -1.12 0.00 0.00 0.00 175.76 174.89 1a03 s SER 3 N -2.84 -0.27 0.24 0.00 0.01 -1.26 -5.05 113.70 104.53 1a03 s SER 3 Ca 0.07 -0.06 -0.14 0.00 1.31 0.00 0.00 55.95 57.12 1a03 s SER 3 Cb 0.00 0.33 0.30 0.00 0.21 0.00 0.00 66.02 66.87 1a03 s SER 3 CO -0.07 -0.56 1.56 -0.65 0.41 0.00 0.00 173.24 173.94 1a03 h PRO 4 N 2.00 -0.02 0.06 12.44 0.11 -2.03 -0.49 132.00 144.07 1a03 h PRO 4 Ca -0.20 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.93 1a03 h PRO 4 Cb 1.22 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.30 1a03 h PRO 4 CO 0.28 -0.01 -0.23 1.37 -0.21 0.00 0.00 178.00 179.20 1a03 h LEU 5 N -0.02 -0.66 -0.47 2.35 -0.00 -1.98 0.24 115.31 114.78 1a03 h LEU 5 Ca 0.38 0.08 -0.12 0.00 -0.00 0.00 0.00 57.88 58.22 1a03 h LEU 5 Cb 0.63 0.26 -0.01 0.00 -0.00 0.00 0.00 40.66 41.54 1a03 h LEU 5 CO -0.95 -0.31 -0.18 -2.24 -0.00 0.00 0.00 178.44 174.77 1a03 h ASP 6 N -0.39 0.97 -0.70 0.17 3.04 -1.82 0.32 116.42 118.01 1a03 h ASP 6 Ca 0.04 -0.39 0.09 0.00 -3.24 0.00 0.00 57.03 53.53 1a03 h ASP 6 Cb 0.44 -0.27 -0.07 0.00 -1.04 0.00 0.00 39.33 38.40 1a03 h ASP 6 CO -0.17 1.14 0.36 1.56 -2.04 0.00 0.00 179.24 180.08 1a03 h GLN 7 N 0.80 0.60 -0.31 4.15 4.20 -0.88 0.42 115.11 124.09 1a03 h GLN 7 Ca 0.11 -0.04 -0.08 0.00 0.06 0.00 0.00 58.65 58.70 1a03 h GLN 7 Cb 0.75 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.38 1a03 h GLN 7 CO 0.06 0.40 -0.12 0.00 -0.67 0.00 0.00 178.83 178.49 1a03 h ALA 8 N 1.41 0.43 -0.27 3.87 0.00 -0.06 0.11 119.26 124.75 1a03 h ALA 8 Ca 0.34 -0.32 0.05 0.00 0.00 0.00 0.00 54.91 54.98 1a03 h ALA 8 Cb 0.33 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.96 1a03 h ALA 8 CO -0.25 0.31 -0.01 0.82 0.00 0.00 0.00 179.25 180.12 1a03 h ILE 9 N 0.39 0.79 -0.13 0.00 2.04 -0.60 0.20 117.51 120.20 1a03 h ILE 9 Ca 0.07 -0.02 0.05 0.00 1.00 0.00 0.00 64.86 65.95 1a03 h ILE 9 Cb 0.64 0.71 -0.06 0.00 -0.74 0.00 0.00 36.82 37.38 1a03 h ILE 9 CO 0.04 0.01 -0.22 1.23 0.00 0.00 0.00 178.15 179.22 1a03 h GLY 10 N 0.07 -0.20 0.66 5.37 0.00 -0.65 0.04 103.07 108.36 1a03 h GLY 10 Ca 0.13 0.27 0.04 0.00 0.00 0.00 0.00 47.33 47.77 1a03 h GLY 10 CO -0.23 -0.19 0.07 -2.00 0.00 0.00 0.00 176.54 174.19 1a03 h LEU 11 N -0.27 0.03 -0.03 3.11 5.85 -0.37 0.81 115.31 124.44 1a03 h LEU 11 Ca 0.10 0.05 0.03 0.00 0.84 0.00 0.00 57.88 58.89 1a03 h LEU 11 Cb 0.42 0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.48 1a03 h LEU 11 CO -0.29 0.05 -0.14 0.25 -0.34 0.00 0.00 178.44 177.97 1a03 h LEU 12 N 0.18 -0.42 -0.22 2.25 6.46 -0.23 0.14 115.31 123.47 1a03 h LEU 12 Ca 0.14 0.07 0.05 0.00 -0.12 0.00 0.00 57.88 58.02 1a03 h LEU 12 Cb 0.14 0.19 -0.06 0.00 -0.73 0.00 0.00 40.66 40.20 1a03 h LEU 12 CO -0.18 -0.20 -0.15 0.40 -0.62 0.00 0.00 178.44 177.70 1a03 h ILE 13 N -0.22 0.57 0.01 4.05 1.08 -0.74 -0.42 117.51 121.83 1a03 h ILE 13 Ca 0.06 0.00 0.01 0.00 -0.39 0.00 0.00 64.86 64.54 1a03 h ILE 13 Cb 0.30 0.57 -0.04 0.00 -3.07 0.00 0.00 36.82 34.59 1a03 h ILE 13 CO -0.16 0.00 -0.36 1.23 -0.69 0.00 0.00 178.15 178.17 1a03 h GLY 14 N -0.14 -1.22 0.94 5.37 0.00 0.05 0.76 103.07 108.84 1a03 h GLY 14 Ca 0.13 0.64 0.02 0.00 0.00 0.00 0.00 47.33 48.12 1a03 h GLY 14 CO -0.31 -0.33 0.59 0.16 0.00 0.00 0.00 176.54 176.65 1a03 h ILE 15 N -0.45 1.19 0.11 2.60 3.07 -0.66 0.19 117.51 123.55 1a03 h ILE 15 Ca 0.01 -0.40 -0.01 0.00 1.55 0.00 0.00 64.86 66.01 1a03 h ILE 15 Cb 0.48 -0.09 0.00 0.00 -0.27 0.00 0.00 36.82 36.94 1a03 h ILE 15 CO -0.24 0.21 -0.05 0.15 -1.05 0.00 0.00 178.15 177.18 1a03 h PHE 16 N 1.18 -0.13 -0.78 0.16 3.57 -0.73 0.13 116.94 120.32 1a03 h PHE 16 Ca 0.35 -0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.83 1a03 h PHE 16 Cb -0.07 0.04 -0.04 0.00 2.79 0.00 0.00 35.95 38.68 1a03 h PHE 16 CO -0.01 -0.01 0.42 1.25 -2.23 0.00 0.00 178.31 177.73 1a03 h HIS 17 N -0.22 1.07 -0.10 0.41 2.76 -0.56 0.59 115.15 119.10 1a03 h HIS 17 Ca -0.01 -0.02 -0.01 0.00 -2.20 0.00 0.00 60.37 58.12 1a03 h HIS 17 Cb 0.18 -0.34 -0.00 0.00 1.55 0.00 0.00 27.41 28.79 1a03 h HIS 17 CO -0.05 0.75 0.01 -0.22 -1.30 0.00 0.00 177.93 177.12 1a03 h LYS 18 N 1.09 0.17 0.63 5.26 3.64 -0.25 0.45 116.57 127.57 1a03 h LYS 18 Ca 0.28 -0.05 -0.03 0.00 -1.27 0.00 0.00 60.65 59.57 1a03 h LYS 18 Cb 0.04 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.84 1a03 h LYS 18 CO -0.04 0.41 -0.33 -0.92 -2.27 0.00 0.00 179.45 176.30 1a03 h TYR 19 N -0.09 -0.87 -0.00 1.91 3.20 -0.58 -2.77 116.97 117.77 1a03 h TYR 19 Ca 0.03 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.88 1a03 h TYR 19 Cb 0.33 0.30 -0.00 0.00 1.54 0.00 0.00 36.73 38.90 1a03 h TYR 19 CO 0.03 -0.52 0.01 0.77 -1.64 0.00 0.00 178.16 176.81 1a03 h SER 20 N -0.88 0.00 -1.52 -2.11 0.02 -0.92 -0.78 113.55 107.36 1a03 h SER 20 Ca -0.09 0.00 0.45 0.00 -0.84 0.00 0.00 61.79 61.32 1a03 h SER 20 Cb 0.69 0.00 -0.08 0.00 0.14 0.00 0.00 62.40 63.14 1a03 h SER 20 CO 0.12 0.00 1.06 1.23 -1.14 0.00 0.00 176.83 178.11 1a03 h GLY 21 N 0.00 0.41 -6.47 -3.77 0.00 0.22 -2.65 103.07 90.81 1a03 h GLY 21 Ca 0.00 -0.04 -0.63 0.00 0.00 0.00 0.00 47.33 46.66 1a03 h GLY 21 CO -0.00 -0.11 2.23 0.28 0.00 0.00 0.00 176.54 178.94 1a03 n LYS 22 N -4.24 1.39 0.00 4.80 5.02 -0.30 -4.71 118.16 120.12 1a03 n LYS 22 Ca 0.36 -1.75 0.00 0.00 -2.02 0.00 0.00 58.31 54.90 1a03 n LYS 22 Cb 1.57 -2.86 0.00 0.00 -0.02 0.00 0.00 35.03 33.73 1a03 n LYS 22 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 1a03 n GLU 23 N 6.95 0.00 -4.09 1.97 0.28 -1.17 -4.74 120.64 119.85 1a03 n GLU 23 Ca 0.49 0.00 -0.34 0.00 -0.16 0.00 0.00 57.16 57.15 1a03 n GLU 23 Cb 0.39 0.00 -0.00 0.00 1.43 0.00 0.00 31.44 33.26 1a03 n GLU 23 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1a03 n GLY 24 N 0.00 -0.46 5.00 -1.84 0.00 -1.01 -0.61 105.19 106.27 1a03 n GLY 24 Ca 0.00 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.18 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 -2.74 0.00 -2.65 1.61 2.03 -1.26 -0.73 116.55 112.81 1a03 n ASP 25 Ca 0.05 0.00 -0.10 0.00 0.52 0.00 0.00 54.79 55.26 1a03 n ASP 25 Cb 0.51 0.00 0.03 0.00 -0.72 0.00 0.00 41.12 40.94 1a03 n ASP 25 CO 0.00 0.00 0.00 2.29 -1.92 0.00 0.00 177.20 177.57 1a03 n LYS 26 N 0.00 1.48 -3.96 -0.67 2.85 -1.21 -4.94 118.16 111.72 1a03 n LYS 26 Ca 0.00 -3.42 -0.29 0.00 -1.05 0.00 0.00 58.31 53.55 1a03 n LYS 26 Cb 0.00 -1.40 0.00 0.00 -0.65 0.00 0.00 35.03 32.98 1a03 n LYS 26 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1a03 n HIS 27 N -0.17 -1.94 -4.41 5.58 8.25 0.22 -5.01 115.22 117.73 1a03 n HIS 27 Ca 0.12 0.83 -0.29 0.00 -0.26 0.00 0.00 57.72 58.13 1a03 n HIS 27 Cb 0.80 -3.76 -0.07 0.00 1.12 0.00 0.00 29.99 28.09 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 -3.53 1.72 -1.09 1.59 -4.23 0.09 -4.84 115.64 105.36 1a03 s THR 28 Ca 0.40 -1.83 -0.15 0.00 -1.18 0.00 0.00 61.69 58.93 1a03 s THR 28 Cb -0.21 -2.54 0.17 0.00 1.34 0.00 0.00 72.50 71.25 1a03 s THR 28 CO 0.86 0.00 1.28 -0.22 -0.54 0.00 0.00 174.62 176.00 1a03 s LEU 29 N -3.93 5.21 0.59 4.79 0.20 -0.20 -4.43 118.68 120.91 1a03 s LEU 29 Ca 0.26 -2.69 -0.01 0.00 0.69 0.00 0.00 54.13 52.38 1a03 s LEU 29 Cb 0.03 -2.38 0.04 0.00 -0.43 0.00 0.00 46.19 43.45 1a03 s LEU 29 CO 0.14 -0.82 0.83 -0.55 -0.29 0.00 0.00 176.35 175.67 1a03 s SER 30 N 2.98 5.16 0.28 3.68 0.15 -1.26 -0.66 113.70 124.03 1a03 s SER 30 Ca 0.37 0.09 -0.05 0.00 0.70 0.00 0.00 55.95 57.06 1a03 s SER 30 Cb -0.04 -0.92 0.54 0.00 -1.71 0.00 0.00 66.02 63.89 1a03 s SER 30 CO -0.04 -1.25 1.57 0.11 1.20 0.00 0.00 173.24 174.82 1a03 h LYS 31 N -0.09 0.00 -0.17 5.44 1.57 -1.38 0.49 116.57 122.43 1a03 h LYS 31 Ca -0.43 -0.00 0.05 0.00 -1.87 0.00 0.00 60.65 58.41 1a03 h LYS 31 Cb 1.30 -0.00 -0.07 0.00 0.08 0.00 0.00 32.23 33.54 1a03 h LYS 31 CO 0.54 0.00 -0.32 -0.22 -0.57 0.00 0.00 179.45 178.88 1a03 h LYS 32 N 0.00 -0.36 -0.26 3.15 3.64 -1.94 0.62 116.57 121.43 1a03 h LYS 32 Ca 0.50 0.02 -0.09 0.00 -1.27 0.00 0.00 60.65 59.82 1a03 h LYS 32 Cb 0.87 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.75 1a03 h LYS 32 CO -0.97 -0.24 -0.22 0.93 -2.27 0.00 0.00 179.45 176.68 1a03 h GLU 33 N -0.37 0.47 0.49 1.90 4.39 -0.51 0.20 114.58 121.15 1a03 h GLU 33 Ca 0.11 -0.16 -0.02 0.00 0.34 0.00 0.00 59.36 59.62 1a03 h GLU 33 Cb 0.54 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.16 1a03 h GLU 33 CO -0.38 0.66 -0.23 1.25 -1.16 0.00 0.00 179.01 179.15 1a03 h LEU 34 N 0.42 -0.56 -0.07 1.33 6.46 -0.38 0.23 115.31 122.75 1a03 h LEU 34 Ca 0.07 -0.02 0.03 0.00 -0.12 0.00 0.00 57.88 57.84 1a03 h LEU 34 Cb 0.61 0.14 -0.04 0.00 -0.73 0.00 0.00 40.66 40.65 1a03 h LEU 34 CO 0.04 -0.34 -0.15 0.50 -0.62 0.00 0.00 178.44 177.87 1a03 h LYS 35 N -0.73 -0.21 -0.84 1.25 3.64 -0.64 -0.09 116.57 118.95 1a03 h LYS 35 Ca -0.07 0.01 0.09 0.00 -1.27 0.00 0.00 60.65 59.42 1a03 h LYS 35 Cb 0.54 0.05 -0.07 0.00 -0.41 0.00 0.00 32.23 32.33 1a03 h LYS 35 CO 0.11 -0.14 0.49 0.93 -2.27 0.00 0.00 179.45 178.57 1a03 h GLU 36 N -0.21 0.81 -0.13 1.90 4.39 -0.93 0.20 114.58 120.61 1a03 h GLU 36 Ca 0.07 -0.05 -0.01 0.00 0.34 0.00 0.00 59.36 59.71 1a03 h GLU 36 Cb 0.31 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 28.78 1a03 h GLU 36 CO -0.19 0.54 0.02 1.25 -1.16 0.00 0.00 179.01 179.47 1a03 h LEU 37 N 0.84 0.20 -0.04 1.33 5.85 0.45 0.22 115.31 124.16 1a03 h LEU 37 Ca 0.40 -0.25 0.04 0.00 0.84 0.00 0.00 57.88 58.90 1a03 h LEU 37 Cb 0.33 -0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.26 1a03 h LEU 37 CO -0.23 0.40 -0.25 0.40 -0.34 0.00 0.00 178.44 178.42 1a03 h ILE 38 N -0.01 0.42 -0.92 4.05 2.04 -0.71 0.94 117.51 123.33 1a03 h ILE 38 Ca 0.04 0.00 0.12 0.00 1.00 0.00 0.00 64.86 66.02 1a03 h ILE 38 Cb 0.29 0.42 -0.08 0.00 -0.74 0.00 0.00 36.82 36.70 1a03 h ILE 38 CO 0.00 0.00 0.54 -0.61 0.00 0.00 0.00 178.15 178.08 1a03 h GLN 39 N -0.37 0.82 0.61 2.37 5.75 -0.65 0.14 115.11 123.78 1a03 h GLN 39 Ca 0.07 -0.05 -0.03 0.00 -0.15 0.00 0.00 58.65 58.49 1a03 h GLN 39 Cb 0.47 -0.19 0.01 0.00 1.07 0.00 0.00 27.48 28.84 1a03 h GLN 39 CO -0.25 0.54 -0.29 -0.22 -2.65 0.00 0.00 178.83 175.96 1a03 h LYS 40 N 0.85 -0.79 -0.38 1.69 3.64 0.01 -3.20 116.57 118.38 1a03 h LYS 40 Ca 0.46 0.05 0.11 0.00 -1.27 0.00 0.00 60.65 60.01 1a03 h LYS 40 Cb 0.50 0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 32.48 1a03 h LYS 40 CO -0.28 -0.53 0.32 0.93 -2.27 0.00 0.00 179.45 177.62 1a03 h GLU 41 N -1.10 0.00 -1.11 1.90 4.39 -0.57 -0.24 114.58 117.87 1a03 h GLU 41 Ca -0.08 0.00 0.38 0.00 0.34 0.00 0.00 59.36 60.00 1a03 h GLU 41 Cb 0.63 0.00 -0.15 0.00 -0.10 0.00 0.00 28.75 29.13 1a03 h GLU 41 CO 0.14 0.00 0.66 1.25 -1.16 0.00 0.00 179.01 179.90 1a03 h LEU 42 N 0.00 0.38 -2.32 1.33 5.85 -0.72 -0.43 115.31 119.40 1a03 h LEU 42 Ca 0.18 0.18 0.00 0.00 0.84 0.00 0.00 57.88 59.09 1a03 h LEU 42 Cb 0.81 0.16 0.00 0.00 0.37 0.00 0.00 40.66 42.00 1a03 h LEU 42 CO -0.00 -0.21 0.00 0.00 -0.34 0.00 0.00 178.44 177.89 1a03 h THR 43 N 0.17 0.00 -0.25 1.05 1.03 -1.18 0.13 112.91 113.87 1a03 h THR 43 Ca 0.78 -0.03 0.00 0.00 -0.01 0.00 0.00 66.41 67.15 1a03 h THR 43 Cb 2.10 0.84 0.00 0.00 -1.07 0.00 0.00 68.15 70.02 1a03 h THR 43 CO -0.57 0.00 0.00 2.30 -0.01 0.00 0.00 175.52 177.24 1a03 n ILE 44 N -2.77 0.89 -3.48 0.00 -5.35 -0.17 -4.97 119.36 103.50 1a03 n ILE 44 Ca -0.02 -0.95 -0.42 0.00 -0.27 0.00 0.00 62.75 61.09 1a03 n ILE 44 Cb 0.07 0.57 -0.10 0.00 -1.74 0.00 0.00 39.64 38.44 1a03 n ILE 44 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 1a03 s GLY 45 N -0.97 2.00 -1.27 3.28 0.00 0.03 -4.98 107.32 105.40 1a03 s GLY 45 Ca 0.17 -1.67 -0.10 0.00 0.00 0.00 0.00 44.72 43.12 1a03 s GLY 45 CO 0.12 0.89 2.48 -1.14 0.00 0.00 0.00 173.10 175.45 1a03 n SER 46 N 5.14 6.26 0.00 1.64 3.41 -1.26 -4.36 113.62 124.44 1a03 n SER 46 Ca -0.11 -2.52 0.00 0.00 -0.26 0.00 0.00 58.87 55.98 1a03 n SER 46 Cb 0.47 -1.36 0.00 0.00 -0.26 0.00 0.00 64.21 63.06 1a03 n SER 46 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1a03 n LYS 47 N 4.39 0.00 -0.20 4.33 4.76 -1.26 -3.26 118.16 126.92 1a03 n LYS 47 Ca 0.61 0.00 -0.03 0.00 -2.87 0.00 0.00 58.31 56.02 1a03 n LYS 47 Cb 0.23 0.00 0.08 0.00 -1.84 0.00 0.00 35.03 33.49 1a03 n LYS 47 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1a03 h LEU 48 N 0.00 0.43 -2.16 -0.35 3.38 -2.00 0.83 115.31 115.44 1a03 h LEU 48 Ca 0.00 0.04 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1a03 h LEU 48 Cb 0.00 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 1a03 h LEU 48 CO 0.00 0.29 -0.03 1.56 0.09 0.00 0.00 178.44 180.34 1a03 h GLN 49 N 0.57 0.00 -0.26 1.13 7.50 -1.86 -0.48 115.11 121.72 1a03 h GLN 49 Ca 0.27 0.00 -0.04 0.00 0.50 0.00 0.00 58.65 59.38 1a03 h GLN 49 Cb 0.19 0.00 -0.01 0.00 0.05 0.00 0.00 27.48 27.71 1a03 h GLN 49 CO -0.19 0.03 0.02 -0.44 -1.50 0.00 0.00 178.83 176.75 1a03 h ASP 50 N 0.00 0.43 -0.93 1.46 3.32 -1.05 0.28 116.42 119.94 1a03 h ASP 50 Ca -0.00 -0.29 0.13 0.00 0.02 0.00 0.00 57.03 56.89 1a03 h ASP 50 Cb 0.07 -0.12 -0.09 0.00 0.22 0.00 0.00 39.33 39.42 1a03 h ASP 50 CO 0.00 0.62 0.54 0.00 -1.72 0.00 0.00 179.24 178.69 1a03 h ALA 51 N 0.83 1.41 -0.50 3.45 0.00 -0.60 0.13 119.26 123.98 1a03 h ALA 51 Ca 0.08 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.97 1a03 h ALA 51 Cb 0.39 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 1a03 h ALA 51 CO 0.01 0.07 0.03 0.93 0.00 0.00 0.00 179.25 180.29 1a03 h GLU 52 N 0.82 0.82 -0.12 0.00 4.39 -0.74 0.65 114.58 120.40 1a03 h GLU 52 Ca 0.48 -0.21 -0.01 0.00 0.34 0.00 0.00 59.36 59.96 1a03 h GLU 52 Cb 0.58 -0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 29.12 1a03 h GLU 52 CO -0.31 0.80 0.03 0.82 -1.16 0.00 0.00 179.01 179.19 1a03 h ILE 53 N 0.77 1.20 0.04 3.13 2.04 0.20 0.14 117.51 125.04 1a03 h ILE 53 Ca 0.15 -0.64 0.03 0.00 1.00 0.00 0.00 64.86 65.40 1a03 h ILE 53 Cb 0.42 1.41 -0.04 0.00 -0.74 0.00 0.00 36.82 37.86 1a03 h ILE 53 CO 0.01 0.19 -0.26 0.58 0.00 0.00 0.00 178.15 178.67 1a03 h VAL 54 N -0.02 0.42 -0.43 1.67 2.07 -0.77 0.18 116.25 119.37 1a03 h VAL 54 Ca 0.04 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.63 1a03 h VAL 54 Cb 0.27 0.42 -0.07 0.00 -1.52 0.00 0.00 31.29 30.39 1a03 h VAL 54 CO 0.00 0.00 0.02 0.50 0.02 0.00 0.00 177.57 178.11 1a03 h LYS 55 N -0.43 0.13 -0.01 1.57 3.64 -0.72 0.14 116.57 120.90 1a03 h LYS 55 Ca 0.05 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.43 1a03 h LYS 55 Cb 0.49 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 32.28 1a03 h LYS 55 CO -0.20 0.09 -0.00 1.25 -2.27 0.00 0.00 179.45 178.32 1a03 h LEU 56 N 0.14 -0.01 -0.90 5.20 5.85 -0.32 0.13 115.31 125.39 1a03 h LEU 56 Ca 0.21 0.00 -0.05 0.00 0.84 0.00 0.00 57.88 58.89 1a03 h LEU 56 Cb 0.30 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.31 1a03 h LEU 56 CO -0.34 -0.00 0.22 -0.03 -0.34 0.00 0.00 178.44 177.95 1a03 h MET 57 N 0.00 1.02 0.01 1.25 4.05 -0.47 0.89 114.93 121.69 1a03 h MET 57 Ca 0.01 -0.20 0.01 0.00 -0.28 0.00 0.00 59.70 59.24 1a03 h MET 57 Cb 0.01 -0.16 -0.02 0.00 -0.80 0.00 0.00 31.60 30.64 1a03 h MET 57 CO -0.02 0.87 -0.08 -0.44 0.23 0.00 0.00 176.91 177.48 1a03 h ASP 58 N 0.99 -0.22 -0.79 1.39 3.32 -0.43 0.90 116.42 121.59 1a03 h ASP 58 Ca 0.22 0.03 0.09 0.00 0.02 0.00 0.00 57.03 57.40 1a03 h ASP 58 Cb 0.27 0.09 -0.07 0.00 0.22 0.00 0.00 39.33 39.84 1a03 h ASP 58 CO -0.01 -0.11 0.44 -0.78 -1.72 0.00 0.00 179.24 177.06 1a03 h ASP 59 N -0.14 0.62 -0.32 6.45 3.58 -0.15 -1.63 116.42 124.84 1a03 h ASP 59 Ca 0.03 0.05 0.00 0.00 0.42 0.00 0.00 57.03 57.53 1a03 h ASP 59 Cb 0.17 -0.07 -0.02 0.00 1.72 0.00 0.00 39.33 41.14 1a03 h ASP 59 CO -0.07 0.35 0.21 0.25 -2.88 0.00 0.00 179.24 177.10 1a03 h LEU 60 N 0.74 0.37 -7.14 2.28 5.85 -0.41 -3.27 115.31 113.73 1a03 h LEU 60 Ca 0.38 -0.01 -0.52 0.00 0.84 0.00 0.00 57.88 58.57 1a03 h LEU 60 Cb 0.36 -0.09 0.01 0.00 0.37 0.00 0.00 40.66 41.31 1a03 h LEU 60 CO -0.25 0.27 1.79 -0.67 -0.34 0.00 0.00 178.44 179.24 1a03 n ASP 61 N -4.86 2.84 -3.40 1.25 -0.08 0.27 -4.84 116.55 107.74 1a03 n ASP 61 Ca -0.01 -2.70 -0.34 0.00 -1.51 0.00 0.00 54.79 50.24 1a03 n ASP 61 Cb 0.03 -1.40 -0.03 0.00 2.34 0.00 0.00 41.12 42.06 1a03 n ASP 61 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18 1a03 n ARG 62 N 7.57 2.34 -1.27 -0.67 3.00 -1.24 -3.97 116.66 122.42 1a03 n ARG 62 Ca 0.48 -1.86 -0.09 0.00 -0.00 0.00 0.00 57.85 56.38 1a03 n ARG 62 Cb 0.43 -2.76 -0.04 0.00 0.00 0.00 0.00 32.46 30.09 1a03 n ARG 62 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92 1a03 n ASN 63 N 5.22 -5.08 -3.10 6.15 5.15 -1.26 -4.89 115.26 117.45 1a03 n ASN 63 Ca 0.53 0.23 -0.34 0.00 -0.60 0.00 0.00 54.58 54.39 1a03 n ASN 63 Cb 0.26 -3.39 -0.05 0.00 -0.53 0.00 0.00 39.78 36.07 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 -1.43 3.55 -1.16 1.20 5.02 -1.25 -4.84 118.16 119.24 1a03 n LYS 64 Ca -0.09 -2.26 -0.34 0.00 -2.02 0.00 0.00 58.31 53.60 1a03 n LYS 64 Cb 0.46 -2.61 -0.03 0.00 -0.02 0.00 0.00 35.03 32.84 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 2.93 7.46 0.23 4.39 2.03 -1.26 -3.24 116.55 129.09 1a03 n ASP 65 Ca 0.69 -2.51 0.00 0.00 0.52 0.00 0.00 54.79 53.49 1a03 n ASP 65 Cb 0.36 -1.43 0.00 0.00 -0.72 0.00 0.00 41.12 39.33 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 3.89 0.00 -3.83 -0.67 0.00 -1.26 -5.05 117.38 110.46 1a03 n GLN 66 Ca 0.68 0.00 -0.09 0.00 -0.00 0.00 0.00 57.00 57.59 1a03 n GLN 66 Cb 0.21 0.00 -0.07 0.00 0.00 0.00 0.00 30.24 30.38 1a03 n GLN 66 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.06 175.23 1a03 s GLU 67 N -2.00 0.92 0.24 3.69 -1.05 -1.20 -0.87 118.70 118.43 1a03 s GLU 67 Ca 0.00 -0.94 0.11 0.00 -0.15 0.00 0.00 54.97 53.99 1a03 s GLU 67 Cb 0.00 0.37 -0.05 0.00 -0.44 0.00 0.00 34.13 34.01 1a03 s GLU 67 CO 0.00 -0.31 -0.18 0.14 0.95 0.00 0.00 175.26 175.85 1a03 s VAL 68 N -3.86 2.60 0.44 1.83 -7.23 0.16 -4.82 120.40 109.52 1a03 s VAL 68 Ca 0.06 -2.14 0.00 0.00 -1.81 0.00 0.00 61.98 58.09 1a03 s VAL 68 Cb 0.04 -2.32 -0.01 0.00 0.56 0.00 0.00 36.38 34.66 1a03 s VAL 68 CO -0.10 -0.26 0.67 0.21 -0.31 0.00 0.00 175.10 175.31 1a03 s ASN 69 N -3.14 5.87 0.31 4.85 3.84 -1.26 -1.03 114.94 124.39 1a03 s ASN 69 Ca 0.26 0.31 0.05 0.00 0.21 0.00 0.00 52.86 53.70 1a03 s ASN 69 Cb -0.07 -1.58 0.84 0.00 -0.55 0.00 0.00 41.25 39.89 1a03 s ASN 69 CO 0.14 -0.67 1.59 0.15 -2.79 0.00 0.00 177.10 175.51 1a03 h PHE 70 N 0.42 0.17 -0.58 0.43 3.57 -1.96 0.29 116.94 119.28 1a03 h PHE 70 Ca -0.46 0.06 0.06 0.00 3.53 0.00 0.00 57.97 61.16 1a03 h PHE 70 Cb 1.25 0.08 -0.03 0.00 2.79 0.00 0.00 35.95 40.04 1a03 h PHE 70 CO 0.46 -0.40 0.38 0.37 -2.23 0.00 0.00 178.31 176.89 1a03 h GLN 71 N 0.05 0.52 -0.12 1.11 5.75 -1.99 0.76 115.11 121.19 1a03 h GLN 71 Ca 0.63 -0.03 -0.23 0.00 -0.15 0.00 0.00 58.65 58.87 1a03 h GLN 71 Cb 1.38 -0.12 0.01 0.00 1.07 0.00 0.00 27.48 29.82 1a03 h GLN 71 CO -0.84 0.35 -0.83 0.93 -2.65 0.00 0.00 178.83 175.78 1a03 h GLU 72 N 0.54 0.77 -0.26 1.69 3.07 -0.82 -0.57 114.58 119.00 1a03 h GLU 72 Ca 0.25 -0.67 0.06 0.00 -0.50 0.00 0.00 59.36 58.50 1a03 h GLU 72 Cb 0.30 0.15 -0.07 0.00 -0.84 0.00 0.00 28.75 28.29 1a03 h GLU 72 CO -0.07 1.27 -0.18 -0.92 -1.40 0.00 0.00 179.01 177.71 1a03 h TYR 73 N 0.50 -0.45 -0.06 4.33 3.20 -0.35 0.27 116.97 124.41 1a03 h TYR 73 Ca -0.07 0.03 0.04 0.00 3.14 0.00 0.00 58.73 61.87 1a03 h TYR 73 Cb 1.47 0.24 -0.06 0.00 1.54 0.00 0.00 36.73 39.92 1a03 h TYR 73 CO 0.09 -0.25 -0.32 0.82 -1.64 0.00 0.00 178.16 176.86 1a03 h ILE 74 N -0.16 0.30 -0.76 1.81 1.08 -0.86 -1.04 117.51 117.88 1a03 h ILE 74 Ca 0.14 0.00 0.08 0.00 -0.39 0.00 0.00 64.86 64.70 1a03 h ILE 74 Cb 0.38 0.30 -0.05 0.00 -3.07 0.00 0.00 36.82 34.38 1a03 h ILE 74 CO -0.36 0.00 0.50 0.74 -0.69 0.00 0.00 178.15 178.34 1a03 h THR 75 N -0.43 0.97 -0.77 -0.27 2.02 -0.46 -0.18 112.91 113.79 1a03 h THR 75 Ca 0.08 -0.25 -0.02 0.00 0.77 0.00 0.00 66.41 66.99 1a03 h THR 75 Cb 0.55 0.18 -0.04 0.00 -1.74 0.00 0.00 68.15 67.10 1a03 h THR 75 CO -0.31 0.13 0.40 0.15 0.37 0.00 0.00 175.52 176.26 1a03 h PHE 76 N 0.73 1.08 -0.16 3.16 3.57 0.43 0.27 116.94 126.02 1a03 h PHE 76 Ca 0.34 -0.04 0.05 0.00 3.53 0.00 0.00 57.97 61.85 1a03 h PHE 76 Cb 0.38 -0.34 -0.05 0.00 2.79 0.00 0.00 35.95 38.73 1a03 h PHE 76 CO -0.00 0.78 -0.16 1.25 -2.23 0.00 0.00 178.31 177.95 1a03 h LEU 77 N 1.07 -0.50 -0.44 0.59 6.46 0.16 -0.86 115.31 121.80 1a03 h LEU 77 Ca 0.27 0.10 0.09 0.00 -0.12 0.00 0.00 57.88 58.21 1a03 h LEU 77 Cb 0.07 0.24 -0.10 0.00 -0.73 0.00 0.00 40.66 40.15 1a03 h LEU 77 CO -0.04 -0.20 -0.29 1.23 -0.62 0.00 0.00 178.44 178.52 1a03 h GLY 78 N -0.18 -0.12 0.66 3.75 0.00 -0.19 -0.00 103.07 106.98 1a03 h GLY 78 Ca 0.10 0.37 -0.01 0.00 0.00 0.00 0.00 47.33 47.80 1a03 h GLY 78 CO -0.27 -0.21 -0.37 0.00 0.00 0.00 0.00 176.54 175.69 1a03 h ALA 79 N 0.92 -0.83 0.08 3.60 0.00 0.07 0.19 119.26 123.29 1a03 h ALA 79 Ca 0.19 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 54.99 1a03 h ALA 79 Cb 0.52 0.52 -0.05 0.00 0.00 0.00 0.00 17.79 18.78 1a03 h ALA 79 CO -0.56 -1.00 -0.44 -0.07 0.00 0.00 0.00 179.25 177.19 1a03 h LEU 80 N -0.79 -1.31 -0.07 0.00 4.07 -0.91 0.60 115.31 116.89 1a03 h LEU 80 Ca -0.04 0.15 0.04 0.00 0.08 0.00 0.00 57.88 58.11 1a03 h LEU 80 Cb 0.70 0.50 -0.05 0.00 1.08 0.00 0.00 40.66 42.88 1a03 h LEU 80 CO -0.04 -0.49 -0.29 0.00 -1.08 0.00 0.00 178.44 176.54 1a03 h ALA 81 N -0.19 -0.35 -0.80 1.53 0.00 -0.87 -1.44 119.26 117.13 1a03 h ALA 81 Ca 0.03 0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.96 1a03 h ALA 81 Cb 0.69 0.53 -0.04 0.00 0.00 0.00 0.00 17.79 18.96 1a03 h ALA 81 CO -0.28 -0.78 0.53 1.98 0.00 0.00 0.00 179.25 180.70 1a03 h MET 82 N -0.40 1.02 0.36 0.00 1.85 -0.38 -2.25 114.93 115.13 1a03 h MET 82 Ca 0.08 -0.06 -0.00 0.00 -0.61 0.00 0.00 59.70 59.11 1a03 h MET 82 Cb 0.51 -0.23 -0.02 0.00 0.43 0.00 0.00 31.60 32.29 1a03 h MET 82 CO -0.29 0.68 -0.37 0.82 -0.40 0.00 0.00 176.91 177.35 1a03 h ILE 83 N 1.05 0.25 -0.12 1.77 1.08 -0.47 -2.34 117.51 118.73 1a03 h ILE 83 Ca 0.31 0.00 -0.59 0.00 -0.39 0.00 0.00 64.86 64.19 1a03 h ILE 83 Cb -0.07 0.25 -0.00 0.00 -3.07 0.00 0.00 36.82 33.93 1a03 h ILE 83 CO -0.09 0.00 2.94 0.00 -0.69 0.00 0.00 178.15 180.31 1a03 n TYR 84 N -5.47 2.00 -0.29 1.37 0.18 -0.58 -4.73 117.16 109.64 1a03 n TYR 84 Ca -0.10 -2.78 0.23 0.00 1.88 0.00 0.00 57.90 57.14 1a03 n TYR 84 Cb 0.37 -2.26 0.43 0.00 -0.38 0.00 0.00 39.34 37.50 1a03 n TYR 84 CO 0.00 0.00 0.00 -1.71 -2.08 0.00 0.00 176.86 173.07 1a03 n ASN 85 N 3.18 0.16 -0.13 9.48 5.15 -0.88 -1.08 115.26 131.14 1a03 n ASN 85 Ca 0.71 1.48 0.18 0.00 -0.60 0.00 0.00 54.58 56.35 1a03 n ASN 85 Cb 0.36 -0.66 0.58 0.00 -0.53 0.00 0.00 39.78 39.53 1a03 n ASN 85 CO 0.00 0.00 0.00 -0.33 1.40 0.00 0.00 177.26 178.33 1a03 h GLU 86 N 0.00 0.26 -0.42 1.20 3.07 -1.85 0.36 114.58 117.20 1a03 h GLU 86 Ca 0.67 -0.02 -0.07 0.00 -0.50 0.00 0.00 59.36 59.45 1a03 h GLU 86 Cb 1.67 -0.06 -0.02 0.00 -0.84 0.00 0.00 28.75 29.51 1a03 h GLU 86 CO -0.74 0.17 -0.02 0.00 -1.40 0.00 0.00 179.01 177.02 1a03 h ALA 87 N 1.66 1.18 0.10 3.43 0.00 -1.42 -2.49 119.26 121.72 1a03 h ALA 87 Ca 0.35 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1a03 h ALA 87 Cb 1.01 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.62 1a03 h ALA 87 CO -0.08 0.53 -0.05 -0.07 0.00 0.00 0.00 179.25 179.58 1a03 h LEU 88 N 0.64 -0.12 -6.57 0.00 -0.00 -0.54 -3.46 115.31 105.26 1a03 h LEU 88 Ca 0.13 -0.44 0.15 0.00 -0.00 0.00 0.00 57.88 57.72 1a03 h LEU 88 Cb 0.43 0.03 -0.23 0.00 -0.00 0.00 0.00 40.66 40.89 1a03 h LEU 88 CO 0.02 0.44 0.13 -0.75 -0.00 0.00 0.00 178.44 178.27 1a03 s LYS 89 N -3.73 0.36 0.00 1.13 2.47 -0.03 -5.15 119.74 114.79 1a03 s LYS 89 Ca -0.14 0.88 0.00 0.00 -1.56 0.00 0.00 55.97 55.14 1a03 s LYS 89 Cb 0.01 0.53 0.00 0.00 -1.46 0.00 0.00 37.83 36.91 1a03 s LYS 89 CO 0.57 -0.14 0.00 0.41 0.16 0.00 0.00 175.35 176.35