#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 -3.08 3.04 0.00 -1.26 -3.49 120.51 115.72 1a03 n ALA 2 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.29 1a03 n ALA 2 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.41 1a03 n ALA 2 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1a03 s SER 3 N 0.00 -0.04 0.14 0.00 0.01 -1.26 -5.08 113.70 107.47 1a03 s SER 3 Ca 0.00 -2.34 -0.31 0.00 1.31 0.00 0.00 55.95 54.61 1a03 s SER 3 Cb 0.00 0.77 -0.08 0.00 0.21 0.00 0.00 66.02 66.93 1a03 s SER 3 CO 0.00 -0.11 1.56 -0.65 0.41 0.00 0.00 173.24 174.44 1a03 h PRO 4 N 5.39 -0.38 -0.26 12.44 0.11 -1.99 0.21 132.00 147.51 1a03 h PRO 4 Ca 0.16 0.03 0.06 0.00 0.11 0.00 0.00 66.00 66.35 1a03 h PRO 4 Cb 1.02 0.09 -0.06 0.00 0.11 0.00 0.00 31.00 32.15 1a03 h PRO 4 CO 0.18 -0.25 -0.14 -0.07 -0.21 0.00 0.00 178.00 177.51 1a03 h LEU 5 N -0.39 -0.48 -0.01 2.35 -0.00 -1.98 0.25 115.31 115.05 1a03 h LEU 5 Ca 0.09 0.11 -0.00 0.00 -0.00 0.00 0.00 57.88 58.08 1a03 h LEU 5 Cb 0.60 0.26 -0.00 0.00 -0.00 0.00 0.00 40.66 41.52 1a03 h LEU 5 CO -0.58 -0.18 0.00 0.44 -0.00 0.00 0.00 178.44 178.12 1a03 h ASP 6 N -0.12 0.01 -0.57 -0.43 5.19 -1.72 0.12 116.42 118.91 1a03 h ASP 6 Ca 0.14 -0.06 -0.02 0.00 -0.62 0.00 0.00 57.03 56.47 1a03 h ASP 6 Cb 0.33 -0.00 -0.03 0.00 0.18 0.00 0.00 39.33 39.81 1a03 h ASP 6 CO -0.34 0.06 0.27 0.06 -3.12 0.00 0.00 179.24 176.18 1a03 h GLN 7 N -0.05 0.85 0.35 3.56 3.07 -0.74 0.98 115.11 123.12 1a03 h GLN 7 Ca 0.00 -0.11 -0.02 0.00 0.09 0.00 0.00 58.65 58.61 1a03 h GLN 7 Cb 0.06 -0.16 0.00 0.00 0.08 0.00 0.00 27.48 27.46 1a03 h GLN 7 CO -0.00 0.67 -0.17 0.00 0.09 0.00 0.00 178.83 179.42 1a03 h ALA 8 N 1.45 -0.46 -0.21 0.06 0.00 -0.28 0.12 119.26 119.94 1a03 h ALA 8 Ca 0.21 -0.18 0.06 0.00 0.00 0.00 0.00 54.91 55.00 1a03 h ALA 8 Cb 0.11 0.18 -0.07 0.00 0.00 0.00 0.00 17.79 18.01 1a03 h ALA 8 CO -0.03 -0.62 -0.31 0.82 0.00 0.00 0.00 179.25 179.11 1a03 h ILE 9 N -0.75 0.28 -0.44 0.00 2.04 -0.69 0.57 117.51 118.52 1a03 h ILE 9 Ca -0.05 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.90 1a03 h ILE 9 Cb 0.51 0.28 -0.08 0.00 -0.74 0.00 0.00 36.82 36.79 1a03 h ILE 9 CO 0.08 0.00 -0.03 1.23 0.00 0.00 0.00 178.15 179.42 1a03 h GLY 10 N -0.34 0.40 0.82 5.37 0.00 -0.71 0.86 103.07 109.47 1a03 h GLY 10 Ca 0.12 0.08 -0.03 0.00 0.00 0.00 0.00 47.33 47.50 1a03 h GLY 10 CO -0.40 -0.13 -0.01 -2.00 0.00 0.00 0.00 176.54 174.00 1a03 h LEU 11 N 0.07 0.36 -0.30 3.11 5.85 -0.12 0.97 115.31 125.25 1a03 h LEU 11 Ca 0.22 -0.32 0.05 0.00 0.84 0.00 0.00 57.88 58.66 1a03 h LEU 11 Cb 0.32 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.21 1a03 h LEU 11 CO -0.39 0.59 0.04 -0.07 -0.34 0.00 0.00 178.44 178.27 1a03 h LEU 12 N 0.12 -0.04 -0.22 2.25 -0.00 -0.62 0.95 115.31 117.74 1a03 h LEU 12 Ca 0.06 0.06 0.06 0.00 -0.00 0.00 0.00 57.88 58.05 1a03 h LEU 12 Cb 0.41 0.09 -0.07 0.00 -0.00 0.00 0.00 40.66 41.09 1a03 h LEU 12 CO 0.01 0.02 -0.25 0.40 -0.00 0.00 0.00 178.44 178.62 1a03 h ILE 13 N 0.14 0.38 -0.06 1.22 2.04 -0.64 -0.51 117.51 120.07 1a03 h ILE 13 Ca 0.14 0.00 0.04 0.00 1.00 0.00 0.00 64.86 66.04 1a03 h ILE 13 Cb 0.17 0.38 -0.06 0.00 -0.74 0.00 0.00 36.82 36.57 1a03 h ILE 13 CO -0.21 0.00 -0.35 1.23 0.00 0.00 0.00 178.15 178.83 1a03 h GLY 14 N -0.27 -0.55 0.49 5.37 0.00 0.03 0.24 103.07 108.37 1a03 h GLY 14 Ca 0.13 0.42 0.06 0.00 0.00 0.00 0.00 47.33 47.94 1a03 h GLY 14 CO -0.37 -0.23 0.03 -2.22 0.00 0.00 0.00 176.54 173.74 1a03 h ILE 15 N -0.47 0.77 0.29 2.60 1.08 -0.53 0.14 117.51 121.40 1a03 h ILE 15 Ca 0.07 -0.05 -0.01 0.00 -0.39 0.00 0.00 64.86 64.48 1a03 h ILE 15 Cb 0.58 0.63 0.00 0.00 -3.07 0.00 0.00 36.82 34.96 1a03 h ILE 15 CO -0.32 0.02 -0.14 0.15 -0.69 0.00 0.00 178.15 177.17 1a03 h PHE 16 N 0.13 -0.37 -0.60 1.37 3.57 -0.76 -3.07 116.94 117.22 1a03 h PHE 16 Ca 0.17 -0.01 0.14 0.00 3.53 0.00 0.00 57.97 61.80 1a03 h PHE 16 Cb 0.22 0.12 -0.03 0.00 2.79 0.00 0.00 35.95 39.05 1a03 h PHE 16 CO -0.22 -0.12 0.41 1.25 -2.23 0.00 0.00 178.31 177.40 1a03 h HIS 17 N -0.56 0.22 -0.87 0.41 2.76 -0.18 0.12 115.15 117.06 1a03 h HIS 17 Ca -0.04 0.01 0.17 0.00 -2.20 0.00 0.00 60.37 58.30 1a03 h HIS 17 Cb 0.41 -0.07 -0.10 0.00 1.55 0.00 0.00 27.41 29.20 1a03 h HIS 17 CO -0.01 0.09 0.43 -0.22 -1.30 0.00 0.00 177.93 176.92 1a03 h LYS 18 N 0.20 0.55 0.00 5.26 1.63 -0.62 0.34 116.57 123.93 1a03 h LYS 18 Ca 0.29 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 60.05 1a03 h LYS 18 Cb 0.86 -0.13 0.00 0.00 -0.60 0.00 0.00 32.23 32.37 1a03 h LYS 18 CO -0.05 0.37 0.00 0.66 -3.45 0.00 0.00 179.45 176.98 1a03 n TYR 19 N -4.91 0.00 0.11 1.91 4.02 -0.22 -4.60 117.16 113.46 1a03 n TYR 19 Ca 0.19 0.00 0.15 0.00 -0.01 0.00 0.00 57.90 58.23 1a03 n TYR 19 Cb 0.50 -0.36 0.67 0.00 -0.02 0.00 0.00 39.34 40.13 1a03 n TYR 19 CO 0.00 0.00 0.00 0.77 -1.01 0.00 0.00 176.86 176.62 1a03 h SER 20 N 0.00 0.00 -0.82 7.72 0.02 -0.80 -0.40 113.55 119.28 1a03 h SER 20 Ca 0.00 0.00 0.16 0.00 -0.84 0.00 0.00 61.79 61.11 1a03 h SER 20 Cb 0.00 -0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.48 1a03 h SER 20 CO 0.00 0.00 0.54 1.23 -1.14 0.00 0.00 176.83 177.46 1a03 h GLY 21 N 0.00 0.86 2.00 -3.77 0.00 -0.52 0.59 103.07 102.23 1a03 h GLY 21 Ca 0.15 -0.21 -0.00 0.00 0.00 0.00 0.00 47.33 47.27 1a03 h GLY 21 CO -0.00 0.05 -0.01 0.50 0.00 0.00 0.00 176.54 177.08 1a03 h LYS 22 N 0.48 0.00 -0.09 4.80 1.57 -1.23 0.93 116.57 123.03 1a03 h LYS 22 Ca 0.41 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.19 1a03 h LYS 22 Cb 0.89 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.20 1a03 h LYS 22 CO -0.15 0.01 0.00 0.39 -0.57 0.00 0.00 179.45 179.13 1a03 n GLU 23 N -3.14 1.61 0.00 3.15 -0.58 0.19 -5.00 120.64 116.87 1a03 n GLU 23 Ca -0.01 -0.90 0.00 0.00 -0.42 0.00 0.00 57.16 55.83 1a03 n GLU 23 Cb 0.20 -1.43 0.00 0.00 -0.57 0.00 0.00 31.44 29.64 1a03 n GLU 23 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1a03 n GLY 24 N 1.11 2.35 0.26 0.62 0.00 0.32 -1.11 105.19 108.74 1a03 n GLY 24 Ca 0.18 0.38 -0.01 0.00 0.00 0.00 0.00 46.02 46.57 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 0.51 -0.20 1.61 3.58 -1.91 -3.10 116.42 116.91 1a03 h ASP 25 Ca 0.00 0.04 -0.69 0.00 0.42 0.00 0.00 57.03 56.80 1a03 h ASP 25 Cb 0.00 -0.06 -0.01 0.00 1.72 0.00 0.00 39.33 40.98 1a03 h ASP 25 CO 0.00 0.33 3.49 0.29 -2.88 0.00 0.00 179.24 180.47 1a03 n LYS 26 N -4.81 3.69 -1.50 0.28 5.02 -0.27 -4.86 118.16 115.71 1a03 n LYS 26 Ca 0.09 -2.48 -0.37 0.00 -2.02 0.00 0.00 58.31 53.53 1a03 n LYS 26 Cb 0.20 -2.86 -0.06 0.00 -0.02 0.00 0.00 35.03 32.28 1a03 n LYS 26 CO 0.00 0.00 0.00 1.58 -0.52 0.00 0.00 177.40 178.46 1a03 n HIS 27 N 3.75 2.14 -4.11 2.13 -0.00 -1.17 -4.69 115.22 113.26 1a03 n HIS 27 Ca 0.71 -1.60 -0.11 0.00 0.46 0.00 0.00 57.72 57.18 1a03 n HIS 27 Cb 0.26 -2.05 -0.07 0.00 -0.12 0.00 0.00 29.99 28.01 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 7.66 0.00 -0.37 3.57 -4.23 -1.26 -4.46 115.64 116.55 1a03 s THR 28 Ca 0.63 -1.70 -0.15 0.00 -1.18 0.00 0.00 61.69 59.28 1a03 s THR 28 Cb 0.08 -2.40 -0.00 0.00 1.34 0.00 0.00 72.50 71.52 1a03 s THR 28 CO 0.14 0.00 0.33 -0.76 -0.54 0.00 0.00 174.62 173.79 1a03 s LEU 29 N -3.12 4.64 0.50 4.79 1.43 0.25 -4.43 118.68 122.74 1a03 s LEU 29 Ca 0.31 -0.47 -0.02 0.00 -1.03 0.00 0.00 54.13 52.92 1a03 s LEU 29 Cb 0.03 -2.27 -0.00 0.00 0.03 0.00 0.00 46.19 43.98 1a03 s LEU 29 CO 0.13 -0.37 0.76 -0.94 0.23 0.00 0.00 176.35 176.15 1a03 s SER 30 N 1.74 5.76 0.17 2.29 1.04 -1.26 -0.32 113.70 123.12 1a03 s SER 30 Ca 0.09 0.46 -0.14 0.00 0.48 0.00 0.00 55.95 56.84 1a03 s SER 30 Cb -0.17 -1.62 0.15 0.00 0.10 0.00 0.00 66.02 64.48 1a03 s SER 30 CO 0.11 -0.83 1.16 0.29 0.98 0.00 0.00 173.24 174.95 1a03 n LYS 31 N -2.27 -0.19 -0.07 4.02 5.02 -0.82 -0.16 118.16 123.70 1a03 n LYS 31 Ca 0.02 1.15 -0.09 0.00 -2.02 0.00 0.00 58.31 57.37 1a03 n LYS 31 Cb 0.58 -1.70 -0.02 0.00 -0.02 0.00 0.00 35.03 33.87 1a03 n LYS 31 CO 0.00 0.00 0.00 0.87 -0.52 0.00 0.00 177.40 177.75 1a03 h LYS 32 N 0.00 0.29 -0.22 1.97 1.79 -1.93 0.93 116.57 119.40 1a03 h LYS 32 Ca 0.24 -0.02 -0.01 0.00 -2.18 0.00 0.00 60.65 58.69 1a03 h LYS 32 Cb 0.43 -0.07 -0.01 0.00 -1.58 0.00 0.00 32.23 31.01 1a03 h LYS 32 CO -0.74 0.19 0.09 0.93 -1.08 0.00 0.00 179.45 178.85 1a03 h GLU 33 N 0.30 0.32 0.31 3.15 4.39 -0.91 0.16 114.58 122.30 1a03 h GLU 33 Ca 0.10 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.75 1a03 h GLU 33 Cb 0.01 -0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.58 1a03 h GLU 33 CO -0.06 0.36 -0.34 1.25 -1.16 0.00 0.00 179.01 179.06 1a03 h LEU 34 N 0.21 -0.93 -0.10 1.33 7.12 -0.67 0.13 115.31 122.39 1a03 h LEU 34 Ca 0.07 0.08 0.04 0.00 0.13 0.00 0.00 57.88 58.21 1a03 h LEU 34 Cb 0.15 0.32 -0.06 0.00 -0.53 0.00 0.00 40.66 40.55 1a03 h LEU 34 CO -0.01 -0.47 -0.27 0.11 -0.13 0.00 0.00 178.44 177.67 1a03 h LYS 35 N -0.69 -0.34 -0.32 1.25 1.57 -0.71 0.32 116.57 117.65 1a03 h LYS 35 Ca -0.01 0.02 0.03 0.00 -1.87 0.00 0.00 60.65 58.82 1a03 h LYS 35 Cb 0.64 0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.99 1a03 h LYS 35 CO -0.08 -0.23 0.12 1.49 -0.57 0.00 0.00 179.45 180.18 1a03 h GLU 36 N -0.36 0.25 0.24 3.15 4.57 -0.77 -0.41 114.58 121.25 1a03 h GLU 36 Ca 0.09 -0.02 0.01 0.00 -1.18 0.00 0.00 59.36 58.26 1a03 h GLU 36 Cb 0.49 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 29.00 1a03 h GLU 36 CO -0.31 0.17 -0.29 1.25 -1.18 0.00 0.00 179.01 178.65 1a03 h LEU 37 N 0.26 -0.79 -0.58 1.64 5.85 -0.28 0.45 115.31 121.86 1a03 h LEU 37 Ca 0.14 0.08 -0.05 0.00 0.84 0.00 0.00 57.88 58.88 1a03 h LEU 37 Cb 0.10 0.28 -0.02 0.00 0.37 0.00 0.00 40.66 41.39 1a03 h LEU 37 CO -0.14 -0.40 0.16 0.16 -0.34 0.00 0.00 178.44 177.87 1a03 h ILE 38 N -0.58 1.25 -0.19 4.05 3.07 -0.68 0.12 117.51 124.55 1a03 h ILE 38 Ca 0.00 -0.87 0.04 0.00 1.55 0.00 0.00 64.86 65.58 1a03 h ILE 38 Cb 0.55 0.70 -0.04 0.00 -0.27 0.00 0.00 36.82 37.76 1a03 h ILE 38 CO -0.09 0.33 -0.07 1.56 -1.05 0.00 0.00 178.15 178.82 1a03 h GLN 39 N 0.84 -0.04 0.54 0.16 7.50 -0.96 0.19 115.11 123.34 1a03 h GLN 39 Ca 0.19 0.00 -0.03 0.00 0.50 0.00 0.00 58.65 59.31 1a03 h GLN 39 Cb 0.33 0.01 0.01 0.00 0.05 0.00 0.00 27.48 27.87 1a03 h GLN 39 CO -0.00 -0.03 -0.26 -0.22 -1.50 0.00 0.00 178.83 176.82 1a03 h LYS 40 N -0.04 -0.70 -0.86 1.46 1.63 -0.35 0.16 116.57 117.86 1a03 h LYS 40 Ca 0.10 0.05 0.07 0.00 -0.85 0.00 0.00 60.65 60.02 1a03 h LYS 40 Cb 0.19 0.16 -0.06 0.00 -0.60 0.00 0.00 32.23 31.92 1a03 h LYS 40 CO -0.22 -0.45 0.56 1.49 -3.45 0.00 0.00 179.45 177.39 1a03 h GLU 41 N -0.77 0.93 0.32 1.90 4.81 -0.70 0.36 114.58 121.43 1a03 h GLU 41 Ca -0.07 -0.06 -0.02 0.00 -0.13 0.00 0.00 59.36 59.08 1a03 h GLU 41 Cb 0.58 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.75 1a03 h GLU 41 CO 0.12 0.61 -0.16 1.25 -0.73 0.00 0.00 179.01 180.11 1a03 h LEU 42 N 0.95 -0.37 -0.12 1.64 5.85 -0.34 0.13 115.31 123.05 1a03 h LEU 42 Ca 0.38 -0.07 0.04 0.00 0.84 0.00 0.00 57.88 59.07 1a03 h LEU 42 Cb 0.23 0.10 -0.05 0.00 0.37 0.00 0.00 40.66 41.31 1a03 h LEU 42 CO -0.14 -0.16 -0.16 0.74 -0.34 0.00 0.00 178.44 178.37 1a03 h THR 43 N -0.56 0.57 -0.14 1.05 2.02 -0.18 0.73 112.91 116.40 1a03 h THR 43 Ca -0.04 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.13 1a03 h THR 43 Cb 0.41 0.57 -0.01 0.00 -1.74 0.00 0.00 68.15 67.39 1a03 h THR 43 CO 0.07 0.00 0.08 0.40 0.37 0.00 0.00 175.52 176.44 1a03 h ILE 44 N -0.21 1.09 0.97 3.11 1.08 -0.92 -3.27 117.51 119.35 1a03 h ILE 44 Ca 0.09 -0.24 -0.05 0.00 -0.39 0.00 0.00 64.86 64.27 1a03 h ILE 44 Cb 0.34 0.99 0.01 0.00 -3.07 0.00 0.00 36.82 35.09 1a03 h ILE 44 CO -0.25 0.08 -0.47 1.23 -0.69 0.00 0.00 178.15 178.05 1a03 h GLY 45 N 0.14 -1.37 -7.11 5.37 0.00 -0.32 -3.47 103.07 96.31 1a03 h GLY 45 Ca 0.05 0.51 -0.37 0.00 0.00 0.00 0.00 47.33 47.52 1a03 h GLY 45 CO -0.01 -0.50 -0.62 1.44 0.00 0.00 0.00 176.54 176.86 1a03 n SER 46 N -5.65 -2.29 0.00 0.19 7.64 0.21 -4.96 113.62 108.76 1a03 n SER 46 Ca -0.16 -0.80 0.00 0.00 1.01 0.00 0.00 58.87 58.92 1a03 n SER 46 Cb 0.52 -0.96 0.00 0.00 -1.01 0.00 0.00 64.21 62.76 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 -3.45 0.00 -1.74 1.43 4.76 -1.26 -4.83 118.16 113.06 1a03 n LYS 47 Ca -0.08 0.00 -0.39 0.00 -2.87 0.00 0.00 58.31 54.97 1a03 n LYS 47 Cb 0.35 0.00 -0.04 0.00 -1.84 0.00 0.00 35.03 33.50 1a03 n LYS 47 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1a03 n LEU 48 N 0.00 4.56 -0.31 -0.35 4.32 -1.26 -4.82 117.00 119.14 1a03 n LEU 48 Ca 0.00 -3.40 0.07 0.00 -0.02 0.00 0.00 56.01 52.66 1a03 n LEU 48 Cb 0.00 -1.49 0.15 0.00 -1.62 0.00 0.00 43.42 40.45 1a03 n LEU 48 CO 0.00 -0.33 0.59 0.00 -1.22 0.00 0.00 177.39 176.43 1a03 n GLN 49 N 7.37 -0.08 -0.04 3.23 6.02 -1.26 -0.74 117.38 131.88 1a03 n GLN 49 Ca 0.49 1.34 -0.15 0.00 -0.01 0.00 0.00 57.00 58.67 1a03 n GLN 49 Cb 0.43 -2.03 -0.09 0.00 1.02 0.00 0.00 30.24 29.57 1a03 n GLN 49 CO 0.00 0.00 0.00 0.38 -1.01 0.00 0.00 177.06 176.43 1a03 h ASP 50 N 0.00 0.43 -0.72 1.08 2.03 -1.99 0.26 116.42 117.51 1a03 h ASP 50 Ca 0.44 -0.60 0.12 0.00 -0.73 0.00 0.00 57.03 56.25 1a03 h ASP 50 Cb 0.72 -0.12 -0.08 0.00 -0.83 0.00 0.00 39.33 39.01 1a03 h ASP 50 CO -0.88 0.95 0.31 0.00 -1.03 0.00 0.00 179.24 178.60 1a03 h ALA 51 N 0.48 0.99 0.05 4.15 0.00 -1.51 0.13 119.26 123.56 1a03 h ALA 51 Ca -0.01 0.09 0.02 0.00 0.00 0.00 0.00 54.91 55.00 1a03 h ALA 51 Cb 0.91 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.70 1a03 h ALA 51 CO 0.06 -0.14 -0.14 0.93 0.00 0.00 0.00 179.25 179.96 1a03 h GLU 52 N 0.51 -0.26 -0.44 0.00 5.08 -0.79 -1.39 114.58 117.29 1a03 h GLU 52 Ca 0.37 0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 58.71 1a03 h GLU 52 Cb 0.49 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.78 1a03 h GLU 52 CO -0.33 -0.17 0.11 0.97 -1.00 0.00 0.00 179.01 178.58 1a03 h ILE 53 N -0.27 1.23 0.61 3.13 -0.00 0.15 0.14 117.51 122.50 1a03 h ILE 53 Ca 0.03 -0.79 -0.02 0.00 -0.00 0.00 0.00 64.86 64.08 1a03 h ILE 53 Cb 0.30 0.92 -0.02 0.00 -0.00 0.00 0.00 36.82 38.02 1a03 h ILE 53 CO -0.10 0.28 -0.49 0.58 -0.00 0.00 0.00 178.15 178.42 1a03 h VAL 54 N 0.57 0.03 -0.03 2.19 2.07 -0.85 0.55 116.25 120.78 1a03 h VAL 54 Ca 0.14 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.67 1a03 h VAL 54 Cb 0.31 0.03 -0.02 0.00 -1.52 0.00 0.00 31.29 30.09 1a03 h VAL 54 CO 0.00 0.00 -0.07 0.50 0.02 0.00 0.00 177.57 178.02 1a03 h LYS 55 N -1.07 -0.10 0.18 1.57 3.64 -0.99 0.45 116.57 120.25 1a03 h LYS 55 Ca -0.08 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.31 1a03 h LYS 55 Cb 0.90 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.71 1a03 h LYS 55 CO 0.00 -0.07 -0.36 1.25 -2.27 0.00 0.00 179.45 178.00 1a03 h LEU 56 N -0.10 -1.06 -0.05 5.20 5.85 -0.67 0.13 115.31 124.60 1a03 h LEU 56 Ca 0.04 0.10 0.00 0.00 0.84 0.00 0.00 57.88 58.86 1a03 h LEU 56 Cb 0.15 0.38 -0.00 0.00 0.37 0.00 0.00 40.66 41.56 1a03 h LEU 56 CO -0.09 -0.42 0.04 -0.03 -0.34 0.00 0.00 178.44 177.60 1a03 h MET 57 N -0.59 0.07 0.21 1.25 4.05 -0.81 -0.73 114.93 118.38 1a03 h MET 57 Ca -0.02 -0.00 0.01 0.00 -0.28 0.00 0.00 59.70 59.41 1a03 h MET 57 Cb 0.56 -0.02 -0.03 0.00 -0.80 0.00 0.00 31.60 31.31 1a03 h MET 57 CO -0.15 0.05 -0.29 0.22 0.23 0.00 0.00 176.91 176.98 1a03 h ASP 58 N 0.07 -0.79 -0.24 1.39 3.58 -0.84 0.10 116.42 119.70 1a03 h ASP 58 Ca 0.02 0.08 -0.00 0.00 0.42 0.00 0.00 57.03 57.55 1a03 h ASP 58 Cb -0.00 0.29 -0.01 0.00 1.72 0.00 0.00 39.33 41.32 1a03 h ASP 58 CO -0.00 -0.39 0.14 -0.78 -2.88 0.00 0.00 179.24 175.32 1a03 h ASP 59 N -0.55 0.29 -0.10 2.28 1.82 -0.58 0.50 116.42 120.07 1a03 h ASP 59 Ca 0.01 -0.07 -0.01 0.00 -0.39 0.00 0.00 57.03 56.57 1a03 h ASP 59 Cb 0.54 -0.07 -0.00 0.00 0.68 0.00 0.00 39.33 40.47 1a03 h ASP 59 CO -0.11 0.27 0.04 -0.07 -1.61 0.00 0.00 179.24 177.77 1a03 h LEU 60 N 0.28 0.14 0.74 2.28 3.38 -1.05 -3.31 115.31 117.78 1a03 h LEU 60 Ca 0.08 -0.15 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 1a03 h LEU 60 Cb 0.04 -0.04 0.01 0.00 0.09 0.00 0.00 40.66 40.77 1a03 h LEU 60 CO -0.01 0.25 -0.36 -0.78 0.09 0.00 0.00 178.44 177.63 1a03 h ASP 61 N 0.02 -0.85 -6.56 -0.43 3.58 -0.55 -3.46 116.42 108.18 1a03 h ASP 61 Ca 0.03 0.01 -0.49 0.00 0.42 0.00 0.00 57.03 57.00 1a03 h ASP 61 Cb 0.15 0.22 -0.21 0.00 1.72 0.00 0.00 39.33 41.21 1a03 h ASP 61 CO -0.00 -0.53 -0.75 -2.11 -2.88 0.00 0.00 179.24 172.96 1a03 n ARG 62 N -5.48 -0.90 -2.76 0.28 1.85 0.15 -2.32 116.66 107.47 1a03 n ARG 62 Ca -0.14 0.08 -0.02 0.00 -1.00 0.00 0.00 57.85 56.78 1a03 n ARG 62 Cb 0.41 -3.08 0.01 0.00 -1.05 0.00 0.00 32.46 28.75 1a03 n ARG 62 CO 0.00 0.00 0.00 -1.71 -0.01 0.00 0.00 177.63 175.91 1a03 n ASN 63 N -2.10 -6.51 0.00 2.89 5.15 -1.26 -5.00 115.26 108.43 1a03 n ASN 63 Ca -0.16 -0.12 0.00 0.00 -0.60 0.00 0.00 54.58 53.69 1a03 n ASN 63 Cb 0.50 -4.42 0.00 0.00 -0.53 0.00 0.00 39.78 35.33 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 -1.78 0.00 0.00 1.20 5.02 -0.98 -5.07 118.16 116.55 1a03 n LYS 64 Ca -0.01 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.28 1a03 n LYS 64 Cb 0.51 -0.29 0.00 0.00 -0.02 0.00 0.00 35.03 35.24 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 -2.49 0.00 -0.16 4.39 2.03 -1.26 -4.29 116.55 114.76 1a03 n ASP 65 Ca 0.00 0.00 -0.10 0.00 0.52 0.00 0.00 54.79 55.21 1a03 n ASP 65 Cb 0.17 0.00 -0.00 0.00 -0.72 0.00 0.00 41.12 40.57 1a03 n ASP 65 CO 0.00 0.00 0.00 0.06 -1.92 0.00 0.00 177.20 175.34 1a03 h GLN 66 N 0.00 0.80 -2.98 -0.67 -0.00 -1.97 -3.41 115.11 106.88 1a03 h GLN 66 Ca 0.00 -0.24 -0.23 0.00 -0.00 0.00 0.00 58.65 58.19 1a03 h GLN 66 Cb 0.00 -0.08 -0.32 0.00 -0.00 0.00 0.00 27.48 27.08 1a03 h GLN 66 CO 0.00 0.83 -0.54 -2.00 -0.00 0.00 0.00 178.83 177.12 1a03 s GLU 67 N -5.08 0.14 -0.14 0.06 2.12 -1.26 -1.94 118.70 112.59 1a03 s GLU 67 Ca -0.13 0.62 -0.11 0.00 0.36 0.00 0.00 54.97 55.71 1a03 s GLU 67 Cb 0.11 -0.12 -0.05 0.00 0.26 0.00 0.00 34.13 34.34 1a03 s GLU 67 CO 0.80 -0.25 0.23 0.08 -0.54 0.00 0.00 175.26 175.59 1a03 s VAL 68 N 1.98 5.34 0.20 3.70 1.01 0.57 -4.85 120.40 128.34 1a03 s VAL 68 Ca -0.02 0.42 -0.08 0.00 0.00 0.00 0.00 61.98 62.30 1a03 s VAL 68 Cb -0.12 -3.55 -0.07 0.00 0.00 0.00 0.00 36.38 32.65 1a03 s VAL 68 CO -0.08 0.48 0.48 0.21 0.00 0.00 0.00 175.10 176.19 1a03 s ASN 69 N -0.09 6.57 0.35 3.32 3.84 -1.26 -0.59 114.94 127.07 1a03 s ASN 69 Ca 0.15 0.78 0.13 0.00 0.21 0.00 0.00 52.86 54.14 1a03 s ASN 69 Cb -0.13 -2.17 1.12 0.00 -0.55 0.00 0.00 41.25 39.52 1a03 s ASN 69 CO 0.04 -0.03 1.58 0.15 -2.79 0.00 0.00 177.10 176.05 1a03 h PHE 70 N 2.63 0.48 -0.64 0.43 3.57 -1.94 0.12 116.94 121.58 1a03 h PHE 70 Ca -0.46 0.05 0.10 0.00 3.53 0.00 0.00 57.97 61.19 1a03 h PHE 70 Cb 1.17 -0.04 -0.04 0.00 2.79 0.00 0.00 35.95 39.83 1a03 h PHE 70 CO 0.61 -0.47 0.43 0.37 -2.23 0.00 0.00 178.31 177.03 1a03 h GLN 71 N 0.00 0.45 -0.16 1.11 5.75 -1.95 0.72 115.11 121.02 1a03 h GLN 71 Ca 0.75 -0.03 -0.13 0.00 -0.15 0.00 0.00 58.65 59.10 1a03 h GLN 71 Cb 1.85 -0.10 0.00 0.00 1.07 0.00 0.00 27.48 30.31 1a03 h GLN 71 CO -0.84 0.30 -0.41 0.93 -2.65 0.00 0.00 178.83 176.15 1a03 h GLU 72 N 0.46 0.56 -0.42 1.69 3.07 -1.10 0.13 114.58 118.98 1a03 h GLU 72 Ca 0.30 -0.39 0.08 0.00 -0.50 0.00 0.00 59.36 58.85 1a03 h GLU 72 Cb 0.56 0.06 -0.08 0.00 -0.84 0.00 0.00 28.75 28.45 1a03 h GLU 72 CO -0.09 1.01 -0.07 -0.92 -1.40 0.00 0.00 179.01 177.54 1a03 h TYR 73 N 0.21 -0.15 -0.23 4.33 3.20 -1.21 0.17 116.97 123.28 1a03 h TYR 73 Ca -0.01 0.04 -0.00 0.00 3.14 0.00 0.00 58.73 61.90 1a03 h TYR 73 Cb 1.03 0.13 -0.01 0.00 1.54 0.00 0.00 36.73 39.42 1a03 h TYR 73 CO 0.10 -0.15 0.14 0.82 -1.64 0.00 0.00 178.16 177.43 1a03 h ILE 74 N 0.04 1.09 -0.73 1.81 1.08 -0.81 0.11 117.51 120.09 1a03 h ILE 74 Ca 0.21 -0.20 0.10 0.00 -0.39 0.00 0.00 64.86 64.58 1a03 h ILE 74 Cb 0.31 0.80 -0.08 0.00 -3.07 0.00 0.00 36.82 34.78 1a03 h ILE 74 CO -0.41 0.08 0.35 0.74 -0.69 0.00 0.00 178.15 178.23 1a03 h THR 75 N 0.29 0.81 -0.60 -0.27 2.02 -0.09 -0.03 112.91 115.04 1a03 h THR 75 Ca 0.08 -0.20 -0.07 0.00 0.77 0.00 0.00 66.41 67.00 1a03 h THR 75 Cb 0.01 0.18 -0.02 0.00 -1.74 0.00 0.00 68.15 66.57 1a03 h THR 75 CO -0.02 0.11 0.10 0.15 0.37 0.00 0.00 175.52 176.23 1a03 h PHE 76 N 0.58 1.06 -0.51 3.16 3.57 0.01 0.19 116.94 124.99 1a03 h PHE 76 Ca 0.37 -0.14 0.10 0.00 3.53 0.00 0.00 57.97 61.83 1a03 h PHE 76 Cb 0.43 -0.29 -0.09 0.00 2.79 0.00 0.00 35.95 38.79 1a03 h PHE 76 CO -0.12 0.91 -0.01 1.25 -2.23 0.00 0.00 178.31 178.11 1a03 h LEU 77 N 0.90 -0.25 0.12 0.59 5.85 -0.06 0.13 115.31 122.60 1a03 h LEU 77 Ca 0.18 0.13 0.02 0.00 0.84 0.00 0.00 57.88 59.05 1a03 h LEU 77 Cb 0.42 0.23 -0.05 0.00 0.37 0.00 0.00 40.66 41.63 1a03 h LEU 77 CO 0.01 -0.09 -0.42 1.23 -0.34 0.00 0.00 178.44 178.83 1a03 h GLY 78 N 0.10 -0.85 0.26 3.75 0.00 0.06 -2.27 103.07 104.13 1a03 h GLY 78 Ca 0.26 0.50 0.05 0.00 0.00 0.00 0.00 47.33 48.14 1a03 h GLY 78 CO -0.44 -0.27 -0.25 0.00 0.00 0.00 0.00 176.54 175.58 1a03 h ALA 79 N -0.18 -0.22 -0.74 3.60 0.00 0.19 0.26 119.26 122.17 1a03 h ALA 79 Ca 0.02 0.04 0.17 0.00 0.00 0.00 0.00 54.91 55.14 1a03 h ALA 79 Cb 0.68 0.48 -0.13 0.00 0.00 0.00 0.00 17.79 18.83 1a03 h ALA 79 CO -0.24 -0.71 0.01 -0.07 0.00 0.00 0.00 179.25 178.24 1a03 h LEU 80 N -0.31 -0.32 0.49 0.00 3.38 -0.67 -0.94 115.31 116.95 1a03 h LEU 80 Ca 0.10 0.19 -0.02 0.00 0.09 0.00 0.00 57.88 58.24 1a03 h LEU 80 Cb 0.46 0.33 0.00 0.00 0.09 0.00 0.00 40.66 41.55 1a03 h LEU 80 CO -0.32 -0.16 -0.24 0.00 0.09 0.00 0.00 178.44 177.81 1a03 h ALA 81 N 1.69 -0.66 -0.38 1.53 0.00 -0.75 -3.37 119.26 117.32 1a03 h ALA 81 Ca 0.40 -0.17 0.11 0.00 0.00 0.00 0.00 54.91 55.25 1a03 h ALA 81 Cb 0.70 0.26 -0.02 0.00 0.00 0.00 0.00 17.79 18.73 1a03 h ALA 81 CO -0.64 -0.65 0.31 1.98 0.00 0.00 0.00 179.25 180.25 1a03 h MET 82 N -1.11 0.00 -0.24 0.00 -1.53 0.17 0.69 114.93 112.91 1a03 h MET 82 Ca -0.07 0.00 0.07 0.00 -3.44 0.00 0.00 59.70 56.26 1a03 h MET 82 Cb 0.56 0.00 -0.01 0.00 -0.55 0.00 0.00 31.60 31.60 1a03 h MET 82 CO 0.11 0.00 0.19 -0.84 0.14 0.00 0.00 176.91 176.51 1a03 h ILE 83 N 0.00 0.78 -0.83 1.77 3.07 -1.35 -3.45 117.51 117.50 1a03 h ILE 83 Ca 0.18 0.00 -0.20 0.00 1.55 0.00 0.00 64.86 66.39 1a03 h ILE 83 Cb 0.79 0.87 -0.08 0.00 -0.27 0.00 0.00 36.82 38.13 1a03 h ILE 83 CO -0.00 0.00 -0.18 -1.22 -1.05 0.00 0.00 178.15 175.70 1a03 n TYR 84 N -4.31 -0.19 -0.19 0.16 4.01 0.23 -4.82 117.16 112.06 1a03 n TYR 84 Ca 0.03 0.00 -0.06 0.00 -0.16 0.00 0.00 57.90 57.71 1a03 n TYR 84 Cb 0.34 -2.34 0.04 0.00 -0.31 0.00 0.00 39.34 37.06 1a03 n TYR 84 CO 0.00 0.00 0.00 -0.91 -0.46 0.00 0.00 176.86 175.49 1a03 h ASN 85 N 0.00 0.59 0.00 7.72 -0.26 -1.31 0.12 115.58 122.44 1a03 h ASN 85 Ca -0.20 -0.00 -0.38 0.00 -0.56 0.00 0.00 56.30 55.16 1a03 h ASN 85 Cb 0.88 -0.13 -0.02 0.00 -1.06 0.00 0.00 38.32 37.98 1a03 h ASN 85 CO 0.29 0.42 1.45 -0.62 -1.06 0.00 0.00 177.43 177.90 1a03 n GLU 86 N -4.74 2.59 -3.90 0.81 -0.58 0.36 -4.59 120.64 110.59 1a03 n GLU 86 Ca 0.04 -1.45 -0.35 0.00 -0.42 0.00 0.00 57.16 54.98 1a03 n GLU 86 Cb 0.05 -2.32 0.01 0.00 -0.57 0.00 0.00 31.44 28.62 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 3.03 -2.42 0.00 0.62 0.00 -1.10 -0.39 120.51 120.25 1a03 n ALA 87 Ca 0.55 -0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.63 1a03 n ALA 87 Cb 0.58 -2.91 0.00 0.00 0.00 0.00 0.00 19.45 17.12 1a03 n ALA 87 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1a03 n LEU 88 N -4.52 0.00 -2.62 0.00 7.94 0.01 -4.92 117.00 112.90 1a03 n LEU 88 Ca -0.16 0.00 -0.26 0.00 -1.11 0.00 0.00 56.01 54.48 1a03 n LEU 88 Cb 0.61 0.00 -0.09 0.00 0.53 0.00 0.00 43.42 44.47 1a03 n LEU 88 CO 0.72 0.00 2.06 0.29 -1.11 0.00 0.00 177.39 179.35 1a03 n LYS 89 N -1.66 2.84 -0.41 1.96 5.02 0.47 -4.61 118.16 121.78 1a03 n LYS 89 Ca 0.00 -2.01 0.00 0.00 -2.02 0.00 0.00 58.31 54.28 1a03 n LYS 89 Cb 0.00 -2.29 0.00 0.00 -0.02 0.00 0.00 35.03 32.72 1a03 n LYS 89 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29