#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 1.37 -1.91 3.04 0.00 -2.00 -3.47 119.26 116.29 1a03 h ALA 2 Ca 0.00 -0.18 0.22 0.00 0.00 0.00 0.00 54.91 54.95 1a03 h ALA 2 Cb 0.00 -0.18 -0.13 0.00 0.00 0.00 0.00 17.79 17.49 1a03 h ALA 2 CO 0.00 0.45 0.64 -1.12 0.00 0.00 0.00 179.25 179.23 1a03 s SER 3 N -6.67 -0.18 0.22 0.00 0.01 -1.26 -5.02 113.70 100.79 1a03 s SER 3 Ca -0.08 -0.16 -0.13 0.00 1.31 0.00 0.00 55.95 56.88 1a03 s SER 3 Cb 0.16 0.31 0.25 0.00 0.21 0.00 0.00 66.02 66.95 1a03 s SER 3 CO 0.77 -0.54 1.62 -0.65 0.41 0.00 0.00 173.24 174.85 1a03 h PRO 4 N 2.00 -0.01 -0.72 12.44 0.11 -1.99 0.74 132.00 144.57 1a03 h PRO 4 Ca -0.23 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.90 1a03 h PRO 4 Cb 1.21 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.29 1a03 h PRO 4 CO 0.27 -0.01 0.47 1.25 -0.21 0.00 0.00 178.00 179.77 1a03 h LEU 5 N -0.01 0.80 -0.63 2.35 5.85 -1.98 0.18 115.31 121.86 1a03 h LEU 5 Ca 0.32 -0.01 -0.07 0.00 0.84 0.00 0.00 57.88 58.96 1a03 h LEU 5 Cb 0.49 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.31 1a03 h LEU 5 CO -0.69 0.57 0.13 -0.78 -0.34 0.00 0.00 178.44 177.33 1a03 h ASP 6 N 0.94 0.97 -0.59 1.25 3.58 -1.45 0.11 116.42 121.23 1a03 h ASP 6 Ca 0.28 -0.25 0.04 0.00 0.42 0.00 0.00 57.03 57.51 1a03 h ASP 6 Cb -0.06 -0.26 -0.04 0.00 1.72 0.00 0.00 39.33 40.69 1a03 h ASP 6 CO -0.08 0.97 0.35 -0.61 -2.88 0.00 0.00 179.24 176.99 1a03 h GLN 7 N 0.94 0.66 0.11 0.28 4.15 -0.31 0.12 115.11 121.05 1a03 h GLN 7 Ca 0.19 -0.04 -0.01 0.00 0.77 0.00 0.00 58.65 59.57 1a03 h GLN 7 Cb 0.39 -0.15 0.00 0.00 0.21 0.00 0.00 27.48 27.93 1a03 h GLN 7 CO 0.01 0.44 -0.05 0.00 -1.93 0.00 0.00 178.83 177.29 1a03 h ALA 8 N 1.28 -0.15 -0.34 3.38 0.00 -0.02 0.55 119.26 123.95 1a03 h ALA 8 Ca 0.25 -0.10 0.07 0.00 0.00 0.00 0.00 54.91 55.13 1a03 h ALA 8 Cb 0.07 0.06 -0.07 0.00 0.00 0.00 0.00 17.79 17.84 1a03 h ALA 8 CO -0.12 -0.51 -0.16 0.82 0.00 0.00 0.00 179.25 179.28 1a03 h ILE 9 N -0.31 0.51 -0.44 0.00 2.04 -0.70 0.34 117.51 118.95 1a03 h ILE 9 Ca -0.02 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.93 1a03 h ILE 9 Cb 0.25 0.51 -0.10 0.00 -0.74 0.00 0.00 36.82 36.75 1a03 h ILE 9 CO 0.03 0.00 -0.26 1.23 0.00 0.00 0.00 178.15 179.15 1a03 h GLY 10 N -0.10 -0.01 0.73 5.37 0.00 -0.34 0.17 103.07 108.89 1a03 h GLY 10 Ca 0.17 0.33 -0.01 0.00 0.00 0.00 0.00 47.33 47.82 1a03 h GLY 10 CO -0.41 -0.21 -0.31 -2.00 0.00 0.00 0.00 176.54 173.62 1a03 h LEU 11 N -0.17 -0.81 0.18 3.11 7.12 -0.21 -0.04 115.31 124.50 1a03 h LEU 11 Ca 0.20 0.06 0.01 0.00 0.13 0.00 0.00 57.88 58.29 1a03 h LEU 11 Cb 0.49 0.27 -0.04 0.00 -0.53 0.00 0.00 40.66 40.85 1a03 h LEU 11 CO -0.54 -0.45 -0.50 -0.07 -0.13 0.00 0.00 178.44 176.75 1a03 h LEU 12 N -0.68 -1.47 -0.66 2.25 4.07 -0.27 0.58 115.31 119.12 1a03 h LEU 12 Ca -0.03 0.15 0.02 0.00 0.08 0.00 0.00 57.88 58.10 1a03 h LEU 12 Cb 0.60 0.53 -0.04 0.00 1.08 0.00 0.00 40.66 42.84 1a03 h LEU 12 CO -0.02 -0.55 0.41 0.16 -1.08 0.00 0.00 178.44 177.36 1a03 h ILE 13 N -0.76 1.10 0.71 1.22 -0.00 -0.70 0.10 117.51 119.19 1a03 h ILE 13 Ca -0.02 -0.28 -0.03 0.00 -0.00 0.00 0.00 64.86 64.53 1a03 h ILE 13 Cb 0.74 0.21 -0.00 0.00 -0.00 0.00 0.00 36.82 37.76 1a03 h ILE 13 CO -0.23 0.15 -0.46 1.23 -0.00 0.00 0.00 178.15 178.84 1a03 h GLY 14 N 0.82 -1.26 1.02 0.16 0.00 -0.60 0.88 103.07 104.09 1a03 h GLY 14 Ca 0.26 0.52 -0.04 0.00 0.00 0.00 0.00 47.33 48.08 1a03 h GLY 14 CO -0.09 -0.42 0.30 1.19 0.00 0.00 0.00 176.54 177.52 1a03 h ILE 15 N -1.10 1.24 -0.71 2.60 2.10 -0.80 -2.05 117.51 118.80 1a03 h ILE 15 Ca -0.10 -0.74 -0.02 0.00 1.08 0.00 0.00 64.86 65.08 1a03 h ILE 15 Cb 0.88 0.40 -0.03 0.00 -1.09 0.00 0.00 36.82 36.98 1a03 h ILE 15 CO 0.08 0.30 0.35 0.15 -1.08 0.00 0.00 178.15 177.96 1a03 h PHE 16 N 1.01 1.01 -0.62 2.19 3.57 -0.65 0.22 116.94 123.68 1a03 h PHE 16 Ca 0.24 -0.04 0.02 0.00 3.53 0.00 0.00 57.97 61.72 1a03 h PHE 16 Cb 0.18 -0.31 -0.04 0.00 2.79 0.00 0.00 35.95 38.57 1a03 h PHE 16 CO 0.01 0.74 0.39 1.25 -2.23 0.00 0.00 178.31 178.47 1a03 h HIS 17 N 0.98 0.73 0.53 0.41 2.76 -0.59 0.25 115.15 120.22 1a03 h HIS 17 Ca 0.24 0.02 -0.03 0.00 -2.20 0.00 0.00 60.37 58.41 1a03 h HIS 17 Cb 0.10 -0.24 0.01 0.00 1.55 0.00 0.00 27.41 28.83 1a03 h HIS 17 CO 0.00 0.43 -0.26 0.87 -1.30 0.00 0.00 177.93 177.67 1a03 h LYS 18 N 0.77 -0.69 0.00 5.26 1.79 -0.62 -2.91 116.57 120.17 1a03 h LYS 18 Ca 0.24 0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.76 1a03 h LYS 18 Cb -0.01 0.16 0.00 0.00 -1.58 0.00 0.00 32.23 30.80 1a03 h LYS 18 CO -0.09 -0.46 0.00 0.98 -1.08 0.00 0.00 179.45 178.80 1a03 n TYR 19 N -4.54 0.00 -1.85 -1.35 9.36 0.68 -0.45 117.16 119.02 1a03 n TYR 19 Ca -0.09 0.00 -0.42 0.00 3.32 0.00 0.00 57.90 60.71 1a03 n TYR 19 Cb 0.28 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 38.99 1a03 n TYR 19 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1a03 n SER 20 N -0.60 4.12 0.00 2.98 3.41 0.07 -1.12 113.62 122.48 1a03 n SER 20 Ca 0.00 -2.89 0.00 0.00 -0.26 0.00 0.00 58.87 55.72 1a03 n SER 20 Cb 0.00 -1.62 0.00 0.00 -0.26 0.00 0.00 64.21 62.33 1a03 n SER 20 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1a03 n GLY 21 N 3.85 -1.80 0.14 5.00 0.00 -0.90 -0.23 105.19 111.25 1a03 n GLY 21 Ca 0.50 0.61 -0.21 0.00 0.00 0.00 0.00 46.02 46.91 1a03 n GLY 21 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1a03 h LYS 22 N 0.00 0.30 -0.35 1.61 1.79 -0.58 -3.40 116.57 115.94 1a03 h LYS 22 Ca 0.00 -0.51 -0.21 0.00 -2.18 0.00 0.00 60.65 57.75 1a03 h LYS 22 Cb 0.00 0.19 -0.13 0.00 -1.58 0.00 0.00 32.23 30.71 1a03 h LYS 22 CO 0.00 1.22 -0.22 0.39 -1.08 0.00 0.00 179.45 179.77 1a03 n GLU 23 N -3.50 2.02 0.00 3.15 1.02 0.41 -5.02 120.64 118.72 1a03 n GLU 23 Ca -0.29 -3.34 0.00 0.00 -0.02 0.00 0.00 57.16 53.51 1a03 n GLU 23 Cb 1.06 -1.85 0.00 0.00 -0.02 0.00 0.00 31.44 30.63 1a03 n GLU 23 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1a03 n GLY 24 N -1.07 0.02 3.74 0.62 0.00 -0.28 -4.74 105.19 103.48 1a03 n GLY 24 Ca 0.33 -1.14 -0.36 0.00 0.00 0.00 0.00 46.02 44.85 1a03 n GLY 24 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1a03 s ASP 25 N 0.00 4.86 -0.72 1.61 -1.08 -1.26 -2.11 116.67 117.97 1a03 s ASP 25 Ca 0.00 2.42 -0.26 0.00 -0.52 0.00 0.00 52.55 54.20 1a03 s ASP 25 Cb 0.00 -2.60 -0.07 0.00 -1.46 0.00 0.00 42.92 38.79 1a03 s ASP 25 CO 0.00 -1.82 2.15 -0.54 0.52 0.00 0.00 175.17 175.48 1a03 s LYS 26 N -3.48 2.22 -1.53 4.34 3.01 -1.26 -2.64 119.74 120.39 1a03 s LYS 26 Ca 0.78 0.48 -0.06 0.00 -1.01 0.00 0.00 55.97 56.16 1a03 s LYS 26 Cb -0.31 -4.73 0.01 0.00 -1.01 0.00 0.00 37.83 31.79 1a03 s LYS 26 CO 0.37 -3.50 0.66 0.72 0.51 0.00 0.00 175.35 174.11 1a03 n HIS 27 N 15.37 -2.05 -3.82 3.18 8.25 0.67 -4.95 115.22 131.88 1a03 n HIS 27 Ca 0.37 0.57 -0.12 0.00 -0.26 0.00 0.00 57.72 58.27 1a03 n HIS 27 Cb 0.49 -4.45 -0.12 0.00 1.12 0.00 0.00 29.99 27.03 1a03 n HIS 27 CO 0.00 0.00 0.00 -0.08 0.64 0.00 0.00 176.34 176.90 1a03 s THR 28 N -3.18 0.01 -0.15 1.59 -1.32 -1.21 -1.90 115.64 109.48 1a03 s THR 28 Ca 0.34 -0.11 -0.02 0.00 -1.21 0.00 0.00 61.69 60.69 1a03 s THR 28 Cb -0.15 -0.29 -0.02 0.00 -1.51 0.00 0.00 72.50 70.52 1a03 s THR 28 CO 0.42 -0.06 -0.08 -0.22 -2.21 0.00 0.00 174.62 172.48 1a03 s LEU 29 N -0.14 3.03 0.28 9.08 0.20 0.54 -4.36 118.68 127.31 1a03 s LEU 29 Ca -0.02 -0.21 -0.02 0.00 0.69 0.00 0.00 54.13 54.56 1a03 s LEU 29 Cb -0.02 -1.71 -0.02 0.00 -0.43 0.00 0.00 46.19 44.01 1a03 s LEU 29 CO 0.01 0.17 0.35 -0.55 -0.29 0.00 0.00 176.35 176.03 1a03 s SER 30 N 0.37 0.65 0.47 3.68 0.15 -1.26 -0.93 113.70 116.82 1a03 s SER 30 Ca -0.07 -1.40 0.27 0.00 0.70 0.00 0.00 55.95 55.45 1a03 s SER 30 Cb -0.15 0.56 1.32 0.00 -1.71 0.00 0.00 66.02 66.04 1a03 s SER 30 CO 0.04 -1.11 1.79 0.07 1.20 0.00 0.00 173.24 175.23 1a03 h LYS 31 N 2.28 0.19 0.22 5.44 -0.00 -1.89 0.17 116.57 122.98 1a03 h LYS 31 Ca -0.29 -0.01 0.01 0.00 -0.00 0.00 0.00 60.65 60.36 1a03 h LYS 31 Cb 1.24 -0.04 -0.03 0.00 -0.00 0.00 0.00 32.23 33.40 1a03 h LYS 31 CO 0.41 0.13 -0.30 0.87 -0.00 0.00 0.00 179.45 180.56 1a03 h LYS 32 N 0.20 -0.56 -0.61 0.07 1.57 -1.96 0.12 116.57 115.40 1a03 h LYS 32 Ca 0.58 0.04 -0.09 0.00 -1.87 0.00 0.00 60.65 59.31 1a03 h LYS 32 Cb 1.87 0.13 -0.02 0.00 0.08 0.00 0.00 32.23 34.28 1a03 h LYS 32 CO -0.17 -0.37 0.02 0.93 -0.57 0.00 0.00 179.45 179.29 1a03 h GLU 33 N -0.58 1.07 0.25 3.15 3.07 -1.12 0.03 114.58 120.45 1a03 h GLU 33 Ca 0.01 -0.33 0.01 0.00 -0.50 0.00 0.00 59.36 58.55 1a03 h GLU 33 Cb 0.56 -0.10 -0.03 0.00 -0.84 0.00 0.00 28.75 28.34 1a03 h GLU 33 CO -0.11 1.03 -0.31 1.25 -1.40 0.00 0.00 179.01 179.47 1a03 h LEU 34 N 0.98 -0.84 -0.18 1.33 7.12 -0.92 0.93 115.31 123.73 1a03 h LEU 34 Ca 0.18 0.08 0.05 0.00 0.13 0.00 0.00 57.88 58.32 1a03 h LEU 34 Cb 0.54 0.30 -0.07 0.00 -0.53 0.00 0.00 40.66 40.89 1a03 h LEU 34 CO 0.03 -0.42 -0.32 0.50 -0.13 0.00 0.00 178.44 178.09 1a03 h LYS 35 N -0.61 -0.35 -0.73 1.25 3.11 -0.49 -0.53 116.57 118.22 1a03 h LYS 35 Ca -0.00 0.02 0.06 0.00 -2.81 0.00 0.00 60.65 57.92 1a03 h LYS 35 Cb 0.58 0.08 -0.06 0.00 -1.00 0.00 0.00 32.23 31.83 1a03 h LYS 35 CO -0.10 -0.24 0.43 0.93 -2.81 0.00 0.00 179.45 177.67 1a03 h GLU 36 N -0.37 0.77 0.47 1.90 4.39 -0.84 0.12 114.58 121.03 1a03 h GLU 36 Ca 0.11 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.74 1a03 h GLU 36 Cb 0.54 -0.17 0.00 0.00 -0.10 0.00 0.00 28.75 29.02 1a03 h GLU 36 CO -0.38 0.51 -0.25 1.25 -1.16 0.00 0.00 179.01 178.98 1a03 h LEU 37 N 0.80 -0.60 -0.76 1.33 5.85 0.11 0.64 115.31 122.67 1a03 h LEU 37 Ca 0.32 0.03 -0.07 0.00 0.84 0.00 0.00 57.88 59.00 1a03 h LEU 37 Cb 0.16 0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.33 1a03 h LEU 37 CO -0.17 -0.41 0.14 0.16 -0.34 0.00 0.00 178.44 177.82 1a03 h ILE 38 N -0.66 1.26 -0.33 4.05 3.07 -0.91 0.12 117.51 124.10 1a03 h ILE 38 Ca -0.06 -0.98 0.06 0.00 1.55 0.00 0.00 64.86 65.43 1a03 h ILE 38 Cb 0.52 0.59 -0.05 0.00 -0.27 0.00 0.00 36.82 37.61 1a03 h ILE 38 CO 0.08 0.37 0.00 -0.61 -1.05 0.00 0.00 178.15 176.95 1a03 h GLN 39 N 1.02 0.09 0.31 0.16 4.15 -0.59 0.42 115.11 120.69 1a03 h GLN 39 Ca 0.21 -0.01 -0.02 0.00 0.77 0.00 0.00 58.65 59.61 1a03 h GLN 39 Cb 0.39 -0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.06 1a03 h GLN 39 CO 0.01 0.06 -0.15 -0.22 -1.93 0.00 0.00 178.83 176.60 1a03 h LYS 40 N 0.10 -0.41 -0.34 1.69 3.64 -0.49 -3.32 116.57 117.43 1a03 h LYS 40 Ca 0.16 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.57 1a03 h LYS 40 Cb 0.22 0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.13 1a03 h LYS 40 CO -0.27 -0.09 0.00 0.39 -2.27 0.00 0.00 179.45 177.21 1a03 n GLU 41 N -5.14 1.98 0.00 1.90 1.02 0.38 -4.94 120.64 115.84 1a03 n GLU 41 Ca -0.10 -1.50 0.00 0.00 -0.02 0.00 0.00 57.16 55.54 1a03 n GLU 41 Cb 0.26 -1.38 0.00 0.00 -0.02 0.00 0.00 31.44 30.30 1a03 n GLU 41 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 1a03 n LEU 42 N 0.72 0.00 -3.62 -4.62 7.94 0.15 -4.64 117.00 112.92 1a03 n LEU 42 Ca 0.16 0.00 -0.16 0.00 -1.11 0.00 0.00 56.01 54.90 1a03 n LEU 42 Cb 0.38 0.00 -0.07 0.00 0.53 0.00 0.00 43.42 44.26 1a03 n LEU 42 CO 0.12 0.00 0.28 0.28 -1.11 0.00 0.00 177.39 176.96 1a03 s THR 43 N 0.00 0.02 -0.65 1.96 -1.32 -1.24 -4.62 115.64 109.79 1a03 s THR 43 Ca 0.00 -0.14 -0.07 0.00 -1.21 0.00 0.00 61.69 60.27 1a03 s THR 43 Cb 0.00 -0.85 -0.17 0.00 -1.51 0.00 0.00 72.50 69.97 1a03 s THR 43 CO 0.00 -0.08 3.07 0.00 -2.21 0.00 0.00 174.62 175.41 1a03 n ILE 44 N 1.38 3.23 0.00 5.08 0.13 -1.26 -4.79 119.36 123.12 1a03 n ILE 44 Ca -0.19 -1.78 0.00 0.00 -1.10 0.00 0.00 62.75 59.68 1a03 n ILE 44 Cb 0.56 -2.20 0.00 0.00 -0.84 0.00 0.00 39.64 37.17 1a03 n ILE 44 CO 0.00 0.00 0.00 0.61 2.80 0.00 0.00 176.55 179.96 1a03 n GLY 45 N 3.03 0.86 4.77 4.50 0.00 -1.26 -4.81 105.19 112.28 1a03 n GLY 45 Ca 0.53 0.60 0.00 0.00 0.00 0.00 0.00 46.02 47.15 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 2.13 0.00 0.00 1.61 7.64 -1.26 -4.80 113.62 118.94 1a03 n SER 46 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1a03 n SER 46 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 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 0.00 0.00 -1.44 1.43 5.02 -1.26 -4.36 118.16 117.55 1a03 n LYS 47 Ca 0.00 0.00 -0.40 0.00 -2.02 0.00 0.00 58.31 55.89 1a03 n LYS 47 Cb 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 35.03 34.99 1a03 n LYS 47 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1a03 n LEU 48 N 0.00 8.40 -0.14 -0.35 4.77 -1.26 -4.84 117.00 123.57 1a03 n LEU 48 Ca 0.00 -4.37 -0.04 0.00 -0.03 0.00 0.00 56.01 51.57 1a03 n LEU 48 Cb 0.00 -1.56 -0.03 0.00 -2.33 0.00 0.00 43.42 39.49 1a03 n LEU 48 CO 0.00 1.91 0.42 0.00 -1.33 0.00 0.00 177.39 178.39 1a03 n GLN 49 N 3.88 -0.15 -0.12 3.23 6.02 -1.26 -0.68 117.38 128.29 1a03 n GLN 49 Ca 0.73 1.02 -0.11 0.00 -0.01 0.00 0.00 57.00 58.63 1a03 n GLN 49 Cb 0.26 -1.52 -0.02 0.00 1.02 0.00 0.00 30.24 29.98 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 0.71 -0.70 1.08 2.03 -1.97 0.19 116.42 117.76 1a03 h ASP 50 Ca 0.06 -0.36 0.15 0.00 -0.73 0.00 0.00 57.03 56.14 1a03 h ASP 50 Cb 0.14 -0.19 -0.10 0.00 -0.83 0.00 0.00 39.33 38.34 1a03 h ASP 50 CO -0.32 0.91 0.17 0.00 -1.03 0.00 0.00 179.24 178.96 1a03 h ALA 51 N 0.83 0.89 -0.48 4.15 0.00 -1.83 0.50 119.26 123.32 1a03 h ALA 51 Ca 0.09 0.16 -0.04 0.00 0.00 0.00 0.00 54.91 55.12 1a03 h ALA 51 Cb 0.60 0.21 -0.02 0.00 0.00 0.00 0.00 17.79 18.58 1a03 h ALA 51 CO 0.04 -0.32 0.14 0.93 0.00 0.00 0.00 179.25 180.03 1a03 h GLU 52 N 0.27 0.75 -0.39 0.00 4.39 -0.16 0.14 114.58 119.59 1a03 h GLU 52 Ca 0.39 -0.17 -0.02 0.00 0.34 0.00 0.00 59.36 59.91 1a03 h GLU 52 Cb 0.64 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.17 1a03 h GLU 52 CO -0.48 0.72 0.18 -0.84 -1.16 0.00 0.00 179.01 177.42 1a03 h ILE 53 N 0.64 1.18 -0.42 3.13 3.07 0.14 0.13 117.51 125.38 1a03 h ILE 53 Ca 0.15 -0.52 -0.08 0.00 1.55 0.00 0.00 64.86 65.96 1a03 h ILE 53 Cb 0.28 0.81 -0.01 0.00 -0.27 0.00 0.00 36.82 37.63 1a03 h ILE 53 CO -0.00 0.19 -0.03 1.62 -1.05 0.00 0.00 178.15 178.88 1a03 h VAL 54 N 0.48 1.27 -0.18 0.16 3.04 -1.02 0.44 116.25 120.44 1a03 h VAL 54 Ca 0.13 -1.09 0.02 0.00 -1.01 0.00 0.00 66.70 64.76 1a03 h VAL 54 Cb 0.14 1.12 -0.02 0.00 -2.01 0.00 0.00 31.29 30.52 1a03 h VAL 54 CO -0.01 0.37 0.03 0.50 -1.01 0.00 0.00 177.57 177.45 1a03 h LYS 55 N 0.60 0.10 -0.16 4.17 3.64 -0.74 0.92 116.57 125.11 1a03 h LYS 55 Ca 0.12 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.48 1a03 h LYS 55 Cb 0.53 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.33 1a03 h LYS 55 CO 0.03 0.07 0.06 -0.07 -2.27 0.00 0.00 179.45 177.26 1a03 h LEU 56 N 0.10 0.21 -0.41 5.20 3.38 -0.59 0.12 115.31 123.33 1a03 h LEU 56 Ca 0.08 -0.17 0.08 0.00 0.09 0.00 0.00 57.88 57.97 1a03 h LEU 56 Cb 0.07 -0.06 -0.08 0.00 0.09 0.00 0.00 40.66 40.69 1a03 h LEU 56 CO -0.11 0.32 -0.12 -0.03 0.09 0.00 0.00 178.44 178.59 1a03 h MET 57 N 0.09 -0.03 0.09 1.13 4.05 -0.74 0.95 114.93 120.47 1a03 h MET 57 Ca 0.05 0.00 -0.00 0.00 -0.28 0.00 0.00 59.70 59.47 1a03 h MET 57 Cb 0.17 0.01 -0.00 0.00 -0.80 0.00 0.00 31.60 30.98 1a03 h MET 57 CO -0.00 -0.02 -0.05 0.22 0.23 0.00 0.00 176.91 177.28 1a03 h ASP 58 N -0.03 -0.13 -0.18 1.39 3.58 -0.40 0.22 116.42 120.87 1a03 h ASP 58 Ca 0.20 0.01 0.04 0.00 0.42 0.00 0.00 57.03 57.70 1a03 h ASP 58 Cb 0.33 0.04 -0.04 0.00 1.72 0.00 0.00 39.33 41.39 1a03 h ASP 58 CO -0.44 -0.09 -0.06 -0.78 -2.88 0.00 0.00 179.24 174.99 1a03 h ASP 59 N -0.14 -0.22 0.06 2.28 1.82 -0.38 -1.58 116.42 118.26 1a03 h ASP 59 Ca -0.01 0.06 -0.08 0.00 -0.39 0.00 0.00 57.03 56.62 1a03 h ASP 59 Cb 0.12 0.13 0.01 0.00 0.68 0.00 0.00 39.33 40.27 1a03 h ASP 59 CO 0.01 -0.08 -0.33 -0.07 -1.61 0.00 0.00 179.24 177.15 1a03 h LEU 60 N -0.03 0.19 0.00 2.28 3.38 -0.66 -3.42 115.31 117.05 1a03 h LEU 60 Ca 0.09 -0.98 -0.03 0.00 0.09 0.00 0.00 57.88 57.05 1a03 h LEU 60 Cb 0.17 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 1a03 h LEU 60 CO -0.20 1.16 -1.13 -0.67 0.09 0.00 0.00 178.44 177.69 1a03 n ASP 61 N -4.41 4.43 0.00 -0.43 2.03 0.58 -3.84 116.55 114.91 1a03 n ASP 61 Ca -0.12 -0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.19 1a03 n ASP 61 Cb 0.62 0.46 0.00 0.00 -0.72 0.00 0.00 41.12 41.48 1a03 n ASP 61 CO 0.00 0.00 0.00 -1.14 -1.92 0.00 0.00 177.20 174.14 1a03 n ARG 62 N -2.14 0.00 0.02 -0.67 0.00 -0.08 -3.70 116.66 110.09 1a03 n ARG 62 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.82 1a03 n ARG 62 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 32.46 33.02 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 3.08 0.03 -3.72 6.15 2.85 -1.26 -4.68 115.26 117.70 1a03 n ASN 63 Ca 0.00 0.08 -0.10 0.00 -0.11 0.00 0.00 54.58 54.45 1a03 n ASN 63 Cb 0.00 0.04 -0.05 0.00 1.24 0.00 0.00 39.78 41.01 1a03 n ASN 63 CO 0.00 0.00 0.00 -0.54 -2.11 0.00 0.00 177.26 174.61 1a03 s LYS 64 N -1.19 1.03 -0.86 1.20 1.02 -1.24 -5.03 119.74 114.67 1a03 s LYS 64 Ca 0.00 -0.82 -0.14 0.00 0.02 0.00 0.00 55.97 55.03 1a03 s LYS 64 Cb 0.00 0.43 0.02 0.00 -0.52 0.00 0.00 37.83 37.76 1a03 s LYS 64 CO 0.00 -0.38 0.27 -0.40 -0.92 0.00 0.00 175.35 173.92 1a03 n ASP 65 N -0.18 -1.39 -4.03 2.83 5.75 -1.26 -4.96 116.55 113.30 1a03 n ASP 65 Ca -0.15 -0.83 -0.14 0.00 -0.01 0.00 0.00 54.79 53.66 1a03 n ASP 65 Cb 0.63 -1.01 -0.12 0.00 -1.03 0.00 0.00 41.12 39.59 1a03 n ASP 65 CO 0.00 0.00 0.00 -1.10 -0.11 0.00 0.00 177.20 175.99 1a03 s GLN 66 N -6.31 0.50 0.01 0.11 -1.52 -1.26 -5.14 119.66 106.06 1a03 s GLN 66 Ca 0.20 -0.60 -0.04 0.00 -1.95 0.00 0.00 55.36 52.97 1a03 s GLN 66 Cb -0.11 -0.33 -0.01 0.00 -0.22 0.00 0.00 33.01 32.34 1a03 s GLN 66 CO 0.63 0.07 0.06 -1.21 -0.25 0.00 0.00 175.29 174.59 1a03 s GLU 67 N -1.17 0.41 0.05 2.91 2.02 -1.25 -4.26 118.70 117.41 1a03 s GLU 67 Ca -0.07 -0.51 0.04 0.00 0.02 0.00 0.00 54.97 54.46 1a03 s GLU 67 Cb -0.08 0.16 -0.04 0.00 0.10 0.00 0.00 34.13 34.28 1a03 s GLU 67 CO 0.00 -0.09 -0.04 0.14 0.02 0.00 0.00 175.26 175.30 1a03 s VAL 68 N -1.46 3.80 0.54 2.63 -7.23 -0.11 -4.92 120.40 113.66 1a03 s VAL 68 Ca -0.15 -0.92 -0.02 0.00 -1.81 0.00 0.00 61.98 59.08 1a03 s VAL 68 Cb -0.09 -2.74 0.02 0.00 0.56 0.00 0.00 36.38 34.13 1a03 s VAL 68 CO 0.00 0.24 0.79 0.21 -0.31 0.00 0.00 175.10 176.04 1a03 s ASN 69 N -1.91 5.51 0.26 4.85 3.84 -1.26 -0.34 114.94 125.89 1a03 s ASN 69 Ca 0.21 0.33 -0.06 0.00 0.21 0.00 0.00 52.86 53.56 1a03 s ASN 69 Cb -0.11 -1.35 0.46 0.00 -0.55 0.00 0.00 41.25 39.69 1a03 s ASN 69 CO 0.13 -1.01 1.40 0.33 -2.79 0.00 0.00 177.10 175.16 1a03 n PHE 70 N -2.37 0.36 -0.22 0.43 7.35 -0.80 0.16 117.46 122.38 1a03 n PHE 70 Ca 0.05 1.09 0.03 0.00 -0.76 0.00 0.00 57.45 57.86 1a03 n PHE 70 Cb 0.58 -1.04 0.28 0.00 0.35 0.00 0.00 39.48 39.65 1a03 n PHE 70 CO 0.00 0.00 0.00 1.96 -0.76 0.00 0.00 176.76 177.96 1a03 h GLN 71 N 0.00 0.90 -0.05 -4.13 1.08 -1.93 -0.86 115.11 110.12 1a03 h GLN 71 Ca 0.45 -0.05 -0.18 0.00 -1.45 0.00 0.00 58.65 57.41 1a03 h GLN 71 Cb 0.73 -0.20 -0.01 0.00 -0.05 0.00 0.00 27.48 27.95 1a03 h GLN 71 CO -0.91 0.59 -0.76 0.93 -0.95 0.00 0.00 178.83 177.74 1a03 h GLU 72 N 0.93 0.32 -0.15 1.46 3.07 -0.63 -1.40 114.58 118.17 1a03 h GLU 72 Ca 0.31 -0.27 0.05 0.00 -0.50 0.00 0.00 59.36 58.94 1a03 h GLU 72 Cb 0.07 0.06 -0.06 0.00 -0.84 0.00 0.00 28.75 27.98 1a03 h GLU 72 CO -0.09 0.93 -0.24 -0.92 -1.40 0.00 0.00 179.01 177.29 1a03 h TYR 73 N 0.21 -0.64 0.08 4.33 3.20 0.50 0.23 116.97 124.88 1a03 h TYR 73 Ca -0.03 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.87 1a03 h TYR 73 Cb 1.33 0.31 -0.01 0.00 1.54 0.00 0.00 36.73 39.90 1a03 h TYR 73 CO 0.04 -0.32 -0.07 -0.84 -1.64 0.00 0.00 178.16 175.32 1a03 h ILE 74 N -0.30 0.83 -0.79 1.81 -2.65 -1.25 0.04 117.51 115.21 1a03 h ILE 74 Ca 0.11 0.00 0.17 0.00 1.03 0.00 0.00 64.86 66.17 1a03 h ILE 74 Cb 0.46 0.83 -0.11 0.00 -2.05 0.00 0.00 36.82 35.95 1a03 h ILE 74 CO -0.32 0.00 0.26 0.74 0.03 0.00 0.00 178.15 178.86 1a03 h THR 75 N -0.17 0.53 -0.23 0.16 2.02 -0.71 0.16 112.91 114.67 1a03 h THR 75 Ca 0.00 -0.12 -0.00 0.00 0.77 0.00 0.00 66.41 67.06 1a03 h THR 75 Cb 0.16 0.16 -0.01 0.00 -1.74 0.00 0.00 68.15 66.71 1a03 h THR 75 CO -0.02 0.06 0.13 0.15 0.37 0.00 0.00 175.52 176.21 1a03 h PHE 76 N 0.34 0.31 -0.49 3.16 3.57 -0.25 -0.25 116.94 123.33 1a03 h PHE 76 Ca 0.46 -0.01 0.10 0.00 3.53 0.00 0.00 57.97 62.05 1a03 h PHE 76 Cb 0.79 -0.10 -0.10 0.00 2.79 0.00 0.00 35.95 39.33 1a03 h PHE 76 CO -0.21 0.27 -0.24 1.25 -2.23 0.00 0.00 178.31 177.15 1a03 h LEU 77 N 0.26 -0.83 -0.09 0.59 6.46 0.12 0.12 115.31 121.95 1a03 h LEU 77 Ca 0.08 0.18 0.04 0.00 -0.12 0.00 0.00 57.88 58.06 1a03 h LEU 77 Cb 0.06 0.44 -0.04 0.00 -0.73 0.00 0.00 40.66 40.39 1a03 h LEU 77 CO -0.01 -0.26 -0.17 1.23 -0.62 0.00 0.00 178.44 178.60 1a03 h GLY 78 N -0.13 -0.16 0.74 3.75 0.00 -0.28 0.17 103.07 107.16 1a03 h GLY 78 Ca 0.23 0.21 -0.00 0.00 0.00 0.00 0.00 47.33 47.77 1a03 h GLY 78 CO -0.57 -0.17 -0.25 0.00 0.00 0.00 0.00 176.54 175.55 1a03 h ALA 79 N 0.75 -0.55 -0.83 3.60 0.00 -0.37 0.23 119.26 122.10 1a03 h ALA 79 Ca 0.08 -0.09 0.11 0.00 0.00 0.00 0.00 54.91 55.02 1a03 h ALA 79 Cb 0.36 0.36 -0.08 0.00 0.00 0.00 0.00 17.79 18.43 1a03 h ALA 79 CO -0.23 -0.84 0.45 1.25 0.00 0.00 0.00 179.25 179.89 1a03 h LEU 80 N -0.56 0.61 -0.05 0.00 7.12 -0.51 -0.82 115.31 121.10 1a03 h LEU 80 Ca -0.01 0.06 -0.06 0.00 0.13 0.00 0.00 57.88 58.00 1a03 h LEU 80 Cb 0.51 -0.05 0.00 0.00 -0.53 0.00 0.00 40.66 40.59 1a03 h LEU 80 CO -0.04 0.32 -0.19 0.00 -0.13 0.00 0.00 178.44 178.41 1a03 h ALA 81 N 1.49 0.09 -0.46 1.25 0.00 -0.49 -3.37 119.26 117.77 1a03 h ALA 81 Ca 0.42 -0.39 -0.10 0.00 0.00 0.00 0.00 54.91 54.84 1a03 h ALA 81 Cb 0.47 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1a03 h ALA 81 CO -0.29 0.04 -0.11 1.98 0.00 0.00 0.00 179.25 180.87 1a03 h MET 82 N -0.33 0.89 -0.97 0.00 1.85 0.05 -3.35 114.93 113.07 1a03 h MET 82 Ca -0.01 -0.34 0.34 0.00 -0.61 0.00 0.00 59.70 59.08 1a03 h MET 82 Cb 0.83 -0.05 -0.18 0.00 0.43 0.00 0.00 31.60 32.63 1a03 h MET 82 CO 0.04 0.99 0.30 1.51 -0.40 0.00 0.00 176.91 179.34 1a03 n ILE 83 N -4.25 -0.41 -0.30 1.77 3.06 -0.37 -0.13 119.36 118.73 1a03 n ILE 83 Ca -0.00 2.05 -0.00 0.00 -2.50 0.00 0.00 62.75 62.29 1a03 n ILE 83 Cb 0.39 -3.17 0.12 0.00 0.54 0.00 0.00 39.64 37.52 1a03 n ILE 83 CO 0.00 0.00 0.00 1.88 -2.50 0.00 0.00 176.55 175.93 1a03 h TYR 84 N 0.00 0.98 0.00 9.51 0.05 -1.84 -3.45 116.97 122.21 1a03 h TYR 84 Ca 0.72 0.03 0.00 0.00 0.05 0.00 0.00 58.73 59.53 1a03 h TYR 84 Cb 1.75 -0.32 0.00 0.00 1.01 0.00 0.00 36.73 39.17 1a03 h TYR 84 CO -0.23 0.52 0.00 0.09 -1.05 0.00 0.00 178.16 177.49 1a03 n ASN 85 N -4.61 0.00 -0.31 3.88 3.02 0.81 -3.94 115.26 114.11 1a03 n ASN 85 Ca 0.11 0.00 0.10 0.00 -0.03 0.00 0.00 54.58 54.77 1a03 n ASN 85 Cb 0.14 0.00 0.27 0.00 -0.61 0.00 0.00 39.78 39.59 1a03 n ASN 85 CO 0.00 0.00 0.00 -0.33 -2.62 0.00 0.00 177.26 174.31 1a03 h GLU 86 N 0.00 0.58 -0.18 3.52 4.39 -1.88 0.12 114.58 121.13 1a03 h GLU 86 Ca 0.00 -0.03 0.02 0.00 0.34 0.00 0.00 59.36 59.69 1a03 h GLU 86 Cb 0.00 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 28.51 1a03 h GLU 86 CO 0.00 0.38 0.13 0.00 -1.16 0.00 0.00 179.01 178.36 1a03 h ALA 87 N 1.62 2.00 -0.03 3.43 0.00 -1.76 0.16 119.26 124.67 1a03 h ALA 87 Ca 0.52 -0.01 -0.14 0.00 0.00 0.00 0.00 54.91 55.28 1a03 h ALA 87 Cb 0.84 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.60 1a03 h ALA 87 CO -0.41 -0.03 -0.55 -0.07 0.00 0.00 0.00 179.25 178.19 1a03 h LEU 88 N 0.14 0.53 -0.34 0.00 3.38 -1.11 -3.32 115.31 114.60 1a03 h LEU 88 Ca 0.08 -0.72 -0.04 0.00 0.09 0.00 0.00 57.88 57.28 1a03 h LEU 88 Cb 0.14 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.71 1a03 h LEU 88 CO -0.01 1.18 0.04 0.11 0.09 0.00 0.00 178.44 179.85 1a03 h LYS 89 N -0.06 0.56 -0.01 1.13 1.57 -0.88 -3.52 116.57 115.37 1a03 h LYS 89 Ca -0.06 -0.16 0.00 0.00 -1.87 0.00 0.00 60.65 58.56 1a03 h LYS 89 Cb 1.24 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.48 1a03 h LYS 89 CO 0.11 0.66 0.00 0.41 -0.57 0.00 0.00 179.45 180.05