#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 1.32 0.32 -5.12 0.00 -1.26 -4.98 121.76 112.03 1a03 s ALA 2 Ca 0.00 -0.41 -0.29 0.00 0.00 0.00 0.00 51.96 51.26 1a03 s ALA 2 Cb 0.00 -3.09 -0.12 0.00 0.00 0.00 0.00 23.12 19.91 1a03 s ALA 2 CO 0.00 -2.59 1.35 0.43 0.00 0.00 0.00 175.76 174.96 1a03 n SER 3 N -3.99 2.91 -0.34 0.00 7.64 -1.26 -4.43 113.62 114.14 1a03 n SER 3 Ca 0.06 1.19 0.00 0.00 1.01 0.00 0.00 58.87 61.13 1a03 n SER 3 Cb 0.58 -1.49 0.05 0.00 -1.01 0.00 0.00 64.21 62.34 1a03 n SER 3 CO 0.00 0.00 0.00 -2.65 -3.01 0.00 0.00 175.04 169.38 1a03 n PRO 4 N 0.98 -0.19 0.01 1.43 -0.02 -1.26 -0.54 135.00 135.41 1a03 n PRO 4 Ca 0.06 1.39 -0.10 0.00 -2.02 0.00 0.00 63.50 62.84 1a03 n PRO 4 Cb 0.35 -2.07 -0.04 0.00 -0.02 0.00 0.00 33.50 31.72 1a03 n PRO 4 CO 0.00 0.00 0.00 1.37 1.98 0.00 0.00 175.50 178.85 1a03 h LEU 5 N 0.00 -0.19 -0.95 2.45 -0.00 -1.99 0.17 115.31 114.80 1a03 h LEU 5 Ca 0.34 0.04 -0.10 0.00 -0.00 0.00 0.00 57.88 58.16 1a03 h LEU 5 Cb 0.56 0.10 -0.01 0.00 -0.00 0.00 0.00 40.66 41.31 1a03 h LEU 5 CO -0.90 -0.08 -0.35 -0.78 -0.00 0.00 0.00 178.44 176.32 1a03 h ASP 6 N -0.06 0.33 -0.64 0.17 3.58 -1.28 0.79 116.42 119.32 1a03 h ASP 6 Ca 0.06 -0.13 -0.08 0.00 0.42 0.00 0.00 57.03 57.30 1a03 h ASP 6 Cb 0.14 -0.09 -0.02 0.00 1.72 0.00 0.00 39.33 41.08 1a03 h ASP 6 CO -0.13 0.67 0.09 -0.61 -2.88 0.00 0.00 179.24 176.38 1a03 h GLN 7 N 0.28 1.06 0.00 0.28 5.75 -0.23 0.41 115.11 122.66 1a03 h GLN 7 Ca 0.03 -0.29 -0.02 0.00 -0.15 0.00 0.00 58.65 58.22 1a03 h GLN 7 Cb 0.76 -0.12 0.00 0.00 1.07 0.00 0.00 27.48 29.19 1a03 h GLN 7 CO 0.06 0.99 -0.09 0.00 -2.65 0.00 0.00 178.83 177.14 1a03 h ALA 8 N 1.03 0.01 -0.50 3.38 0.00 -0.33 0.87 119.26 123.71 1a03 h ALA 8 Ca 0.19 -0.43 0.09 0.00 0.00 0.00 0.00 54.91 54.77 1a03 h ALA 8 Cb 0.45 0.01 -0.08 0.00 0.00 0.00 0.00 17.79 18.17 1a03 h ALA 8 CO 0.01 -0.03 0.03 0.82 0.00 0.00 0.00 179.25 180.09 1a03 h ILE 9 N -0.71 0.64 -0.36 0.00 2.04 -0.91 -0.46 117.51 117.75 1a03 h ILE 9 Ca -0.01 -0.05 0.07 0.00 1.00 0.00 0.00 64.86 65.87 1a03 h ILE 9 Cb 0.89 0.47 -0.07 0.00 -0.74 0.00 0.00 36.82 37.37 1a03 h ILE 9 CO 0.02 0.03 -0.07 1.23 0.00 0.00 0.00 178.15 179.35 1a03 h GLY 10 N 0.15 0.28 0.55 5.37 0.00 -0.08 0.12 103.07 109.46 1a03 h GLY 10 Ca 0.26 0.10 0.02 0.00 0.00 0.00 0.00 47.33 47.71 1a03 h GLY 10 CO -0.39 -0.13 -0.24 -2.00 0.00 0.00 0.00 176.54 173.78 1a03 h LEU 11 N 0.02 -0.69 0.01 3.11 5.85 -0.06 0.22 115.31 123.77 1a03 h LEU 11 Ca 0.17 0.08 0.03 0.00 0.84 0.00 0.00 57.88 59.01 1a03 h LEU 11 Cb 0.26 0.27 -0.05 0.00 0.37 0.00 0.00 40.66 41.51 1a03 h LEU 11 CO -0.36 -0.33 -0.35 0.25 -0.34 0.00 0.00 178.44 177.32 1a03 h LEU 12 N -0.43 -1.04 -0.52 2.25 5.85 -0.47 0.33 115.31 121.28 1a03 h LEU 12 Ca 0.04 0.13 0.09 0.00 0.84 0.00 0.00 57.88 58.97 1a03 h LEU 12 Cb 0.47 0.41 -0.07 0.00 0.37 0.00 0.00 40.66 41.84 1a03 h LEU 12 CO -0.15 -0.41 0.12 0.40 -0.34 0.00 0.00 178.44 178.06 1a03 h ILE 13 N -0.51 0.73 0.39 4.05 2.04 -0.65 -0.92 117.51 122.64 1a03 h ILE 13 Ca 0.05 -0.09 -0.01 0.00 1.00 0.00 0.00 64.86 65.82 1a03 h ILE 13 Cb 0.59 0.44 -0.02 0.00 -0.74 0.00 0.00 36.82 37.09 1a03 h ILE 13 CO -0.27 0.05 -0.35 1.23 0.00 0.00 0.00 178.15 178.81 1a03 h GLY 14 N 0.27 -0.84 1.47 5.37 0.00 0.26 0.21 103.07 109.81 1a03 h GLY 14 Ca 0.26 0.40 -0.03 0.00 0.00 0.00 0.00 47.33 47.97 1a03 h GLY 14 CO -0.32 -0.30 0.19 0.16 0.00 0.00 0.00 176.54 176.26 1a03 h ILE 15 N -0.76 1.18 0.50 2.60 3.07 -0.68 0.16 117.51 123.58 1a03 h ILE 15 Ca -0.03 -0.56 -0.02 0.00 1.55 0.00 0.00 64.86 65.79 1a03 h ILE 15 Cb 0.67 0.61 0.00 0.00 -0.27 0.00 0.00 36.82 37.84 1a03 h ILE 15 CO -0.04 0.22 -0.24 0.15 -1.05 0.00 0.00 178.15 177.19 1a03 h PHE 16 N 0.68 -0.62 -0.77 0.16 3.57 -0.92 -3.04 116.94 116.00 1a03 h PHE 16 Ca 0.16 -0.01 0.19 0.00 3.53 0.00 0.00 57.97 61.84 1a03 h PHE 16 Cb 0.14 0.20 -0.04 0.00 2.79 0.00 0.00 35.95 39.04 1a03 h PHE 16 CO 0.01 -0.34 0.53 1.25 -2.23 0.00 0.00 178.31 177.53 1a03 h HIS 17 N -0.77 0.25 -0.63 0.41 2.76 0.10 0.14 115.15 117.41 1a03 h HIS 17 Ca -0.07 0.01 0.13 0.00 -2.20 0.00 0.00 60.37 58.23 1a03 h HIS 17 Cb 0.56 -0.08 -0.09 0.00 1.55 0.00 0.00 27.41 29.35 1a03 h HIS 17 CO -0.02 0.08 0.11 -0.22 -1.30 0.00 0.00 177.93 176.58 1a03 h LYS 18 N 0.20 0.22 0.00 5.26 3.64 -0.57 -1.45 116.57 123.87 1a03 h LYS 18 Ca 0.38 -0.01 -0.00 0.00 -1.27 0.00 0.00 60.65 59.74 1a03 h LYS 18 Cb 1.20 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.97 1a03 h LYS 18 CO -0.08 0.15 -0.02 1.88 -2.27 0.00 0.00 179.45 179.11 1a03 h TYR 19 N 0.23 0.00 0.00 1.91 0.05 -1.18 -3.21 116.97 114.76 1a03 h TYR 19 Ca 0.34 0.00 -0.53 0.00 0.05 0.00 0.00 58.73 58.58 1a03 h TYR 19 Cb 0.53 0.00 0.02 0.00 1.01 0.00 0.00 36.73 38.29 1a03 h TYR 19 CO -0.28 0.64 3.06 0.43 -1.05 0.00 0.00 178.16 180.96 1a03 n SER 20 N -4.67 5.94 0.10 3.88 7.64 0.31 -1.30 113.62 125.52 1a03 n SER 20 Ca -0.07 -2.49 0.00 0.00 1.01 0.00 0.00 58.87 57.33 1a03 n SER 20 Cb 0.31 -1.31 0.00 0.00 -1.01 0.00 0.00 64.21 62.20 1a03 n SER 20 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1a03 n GLY 21 N 3.80 -1.44 0.24 0.23 0.00 -0.36 -3.11 105.19 104.55 1a03 n GLY 21 Ca 0.58 0.43 -0.06 0.00 0.00 0.00 0.00 46.02 46.96 1a03 n GLY 21 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1a03 h LYS 22 N 0.00 0.61 0.00 1.61 2.10 -1.53 -3.43 116.57 115.93 1a03 h LYS 22 Ca 0.00 -0.27 0.00 0.00 -2.00 0.00 0.00 60.65 58.38 1a03 h LYS 22 Cb 0.00 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 31.31 1a03 h LYS 22 CO 0.00 0.85 0.00 0.39 -2.00 0.00 0.00 179.45 178.69 1a03 n GLU 23 N -4.08 0.00 -2.40 0.07 1.02 -0.65 -5.08 120.64 109.52 1a03 n GLU 23 Ca -0.01 0.00 -0.36 0.00 -0.02 0.00 0.00 57.16 56.77 1a03 n GLU 23 Cb 0.46 -0.31 -0.02 0.00 -0.02 0.00 0.00 31.44 31.55 1a03 n GLU 23 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1a03 s GLY 24 N -4.34 2.70 0.00 0.62 0.00 -0.42 -4.89 107.32 100.98 1a03 s GLY 24 Ca 0.00 0.79 0.00 0.00 0.00 0.00 0.00 44.72 45.51 1a03 s GLY 24 CO 0.00 1.20 1.69 2.09 0.00 0.00 0.00 173.10 178.08 1a03 n ASP 25 N -0.52 4.57 0.00 1.64 5.75 -1.22 -1.23 116.55 125.55 1a03 n ASP 25 Ca 0.07 -2.22 0.00 0.00 -0.01 0.00 0.00 54.79 52.63 1a03 n ASP 25 Cb 0.50 -0.94 0.00 0.00 -1.03 0.00 0.00 41.12 39.64 1a03 n ASP 25 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1a03 n LYS 26 N 1.37 0.00 0.18 0.11 5.02 -1.18 -4.46 118.16 119.20 1a03 n LYS 26 Ca 0.00 0.00 0.12 0.00 -2.02 0.00 0.00 58.31 56.41 1a03 n LYS 26 Cb 0.46 -0.02 0.26 0.00 -0.02 0.00 0.00 35.03 35.70 1a03 n LYS 26 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1a03 h HIS 27 N 0.00 0.00 -4.45 2.13 3.86 -1.87 -3.46 115.15 111.36 1a03 h HIS 27 Ca 0.00 0.00 -0.21 0.00 -1.16 0.00 0.00 60.37 59.00 1a03 h HIS 27 Cb 0.00 0.00 -0.14 0.00 1.06 0.00 0.00 27.41 28.33 1a03 h HIS 27 CO 0.00 0.00 -0.58 0.95 0.86 0.00 0.00 177.93 179.16 1a03 s THR 28 N -3.18 0.03 -0.11 2.45 -4.23 -1.26 -0.33 115.64 109.00 1a03 s THR 28 Ca 0.08 -1.91 -0.01 0.00 -1.18 0.00 0.00 61.69 58.67 1a03 s THR 28 Cb 0.07 -2.33 0.03 0.00 1.34 0.00 0.00 72.50 71.61 1a03 s THR 28 CO 0.64 -0.13 -0.04 -0.22 -0.54 0.00 0.00 174.62 174.33 1a03 s LEU 29 N -3.11 1.07 0.34 4.79 0.20 0.27 -3.41 118.68 118.84 1a03 s LEU 29 Ca 0.33 -0.32 -0.01 0.00 0.69 0.00 0.00 54.13 54.82 1a03 s LEU 29 Cb 0.06 -0.72 -0.04 0.00 -0.43 0.00 0.00 46.19 45.07 1a03 s LEU 29 CO 0.09 -0.16 0.56 -0.44 -0.29 0.00 0.00 176.35 176.10 1a03 s SER 30 N 1.78 6.32 0.26 3.68 0.01 -1.26 -0.38 113.70 124.11 1a03 s SER 30 Ca 0.04 0.52 -0.05 0.00 1.31 0.00 0.00 55.95 57.77 1a03 s SER 30 Cb -0.13 -2.06 0.52 0.00 0.21 0.00 0.00 66.02 64.56 1a03 s SER 30 CO -0.07 -0.29 1.62 0.50 0.41 0.00 0.00 173.24 175.41 1a03 h LYS 31 N 0.91 0.09 -0.75 12.44 1.63 -1.23 0.13 116.57 129.79 1a03 h LYS 31 Ca -0.49 -0.01 0.14 0.00 -0.85 0.00 0.00 60.65 59.44 1a03 h LYS 31 Cb 1.21 -0.02 -0.09 0.00 -0.60 0.00 0.00 32.23 32.73 1a03 h LYS 31 CO 0.62 0.06 0.30 -0.22 -3.45 0.00 0.00 179.45 176.76 1a03 h LYS 32 N 0.09 0.43 -0.66 1.90 3.64 -1.94 0.12 116.57 120.15 1a03 h LYS 32 Ca 0.46 -0.03 -0.06 0.00 -1.27 0.00 0.00 60.65 59.76 1a03 h LYS 32 Cb 0.86 -0.10 -0.03 0.00 -0.41 0.00 0.00 32.23 32.55 1a03 h LYS 32 CO -0.74 0.29 0.18 0.93 -2.27 0.00 0.00 179.45 177.84 1a03 h GLU 33 N 0.44 1.04 -0.25 1.90 3.07 -1.13 0.92 114.58 120.58 1a03 h GLU 33 Ca 0.41 -0.23 -0.02 0.00 -0.50 0.00 0.00 59.36 59.02 1a03 h GLU 33 Cb 0.61 -0.15 -0.01 0.00 -0.84 0.00 0.00 28.75 28.36 1a03 h GLU 33 CO -0.40 0.91 0.07 1.25 -1.40 0.00 0.00 179.01 179.44 1a03 h LEU 34 N 0.99 0.38 0.03 1.33 5.85 -0.63 0.22 115.31 123.48 1a03 h LEU 34 Ca 0.21 -0.22 0.02 0.00 0.84 0.00 0.00 57.88 58.73 1a03 h LEU 34 Cb 0.33 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 1a03 h LEU 34 CO -0.00 0.50 -0.19 0.11 -0.34 0.00 0.00 178.44 178.52 1a03 h LYS 35 N 0.24 -0.31 -0.65 1.25 1.79 -0.68 -1.08 116.57 117.13 1a03 h LYS 35 Ca 0.08 0.02 0.12 0.00 -2.18 0.00 0.00 60.65 58.69 1a03 h LYS 35 Cb 0.27 0.07 -0.09 0.00 -1.58 0.00 0.00 32.23 30.90 1a03 h LYS 35 CO -0.00 -0.21 0.18 1.49 -1.08 0.00 0.00 179.45 179.84 1a03 h GLU 36 N -0.32 0.31 0.64 3.15 4.81 -0.60 -0.02 114.58 122.55 1a03 h GLU 36 Ca 0.05 -0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.23 1a03 h GLU 36 Cb 0.38 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.67 1a03 h GLU 36 CO -0.15 0.20 -0.46 1.25 -0.73 0.00 0.00 179.01 179.12 1a03 h LEU 37 N 0.32 -1.21 -1.40 1.64 5.85 -0.03 0.98 115.31 121.46 1a03 h LEU 37 Ca 0.34 0.08 0.03 0.00 0.84 0.00 0.00 57.88 59.18 1a03 h LEU 37 Cb 0.51 0.37 -0.04 0.00 0.37 0.00 0.00 40.66 41.88 1a03 h LEU 37 CO -0.40 -0.68 0.44 0.16 -0.34 0.00 0.00 178.44 177.61 1a03 h ILE 38 N -1.06 1.09 0.66 4.05 3.07 -0.67 0.18 117.51 124.82 1a03 h ILE 38 Ca -0.08 -0.27 -0.03 0.00 1.55 0.00 0.00 64.86 66.03 1a03 h ILE 38 Cb 0.88 0.24 0.01 0.00 -0.27 0.00 0.00 36.82 37.67 1a03 h ILE 38 CO 0.04 0.14 -0.31 1.56 -1.05 0.00 0.00 178.15 178.52 1a03 h GLN 39 N 0.79 -0.85 -0.86 0.16 4.20 -0.81 0.63 115.11 118.37 1a03 h GLN 39 Ca 0.26 0.06 0.04 0.00 0.06 0.00 0.00 58.65 59.07 1a03 h GLN 39 Cb 0.07 0.19 -0.05 0.00 0.30 0.00 0.00 27.48 27.99 1a03 h GLN 39 CO -0.07 -0.57 0.55 0.87 -0.67 0.00 0.00 178.83 178.94 1a03 h LYS 40 N -0.94 1.03 0.00 1.46 1.79 -0.48 0.12 116.57 119.55 1a03 h LYS 40 Ca -0.09 -0.06 0.00 0.00 -2.18 0.00 0.00 60.65 58.32 1a03 h LYS 40 Cb 0.67 -0.23 0.00 0.00 -1.58 0.00 0.00 32.23 31.09 1a03 h LYS 40 CO 0.15 0.68 0.00 -1.91 -1.08 0.00 0.00 179.45 177.29 1a03 n GLU 41 N -4.56 0.20 -3.66 3.15 2.13 0.60 -4.92 120.64 113.59 1a03 n GLU 41 Ca 0.11 0.41 -0.25 0.00 0.66 0.00 0.00 57.16 58.09 1a03 n GLU 41 Cb 0.10 -1.87 0.07 0.00 0.27 0.00 0.00 31.44 30.01 1a03 n GLU 41 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 1a03 n LEU 42 N -2.25 -3.27 -2.30 4.31 4.77 0.42 -4.88 117.00 113.80 1a03 n LEU 42 Ca 0.02 -0.61 -0.20 0.00 -0.03 0.00 0.00 56.01 55.20 1a03 n LEU 42 Cb 0.25 -2.93 -0.12 0.00 -2.33 0.00 0.00 43.42 38.28 1a03 n LEU 42 CO 0.21 0.59 1.73 0.35 -1.33 0.00 0.00 177.39 178.94 1a03 n THR 43 N -4.85 3.27 -1.45 -5.08 -2.24 -0.28 -4.38 114.28 99.26 1a03 n THR 43 Ca -0.02 -2.18 -0.39 0.00 -2.27 0.00 0.00 64.05 59.19 1a03 n THR 43 Cb 0.57 -1.90 -0.02 0.00 -2.10 0.00 0.00 70.33 66.88 1a03 n THR 43 CO 0.00 0.00 0.00 2.30 -0.57 0.00 0.00 175.07 176.80 1a03 n ILE 44 N 1.97 4.37 0.00 2.28 -5.35 -1.26 -4.61 119.36 116.76 1a03 n ILE 44 Ca 0.48 -2.87 0.00 0.00 -0.27 0.00 0.00 62.75 60.08 1a03 n ILE 44 Cb 0.73 -2.54 0.00 0.00 -1.74 0.00 0.00 39.64 36.08 1a03 n ILE 44 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1a03 n GLY 45 N 3.37 1.27 0.00 3.28 0.00 -1.26 -4.78 105.19 107.07 1a03 n GLY 45 Ca 0.74 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.75 1a03 n GLY 45 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1a03 n SER 46 N 2.70 0.00 -3.61 1.61 3.41 -1.26 -1.58 113.62 114.90 1a03 n SER 46 Ca 0.00 0.00 -0.41 0.00 -0.26 0.00 0.00 58.87 58.20 1a03 n SER 46 Cb 0.00 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 63.94 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 -0.91 3.32 -0.27 4.33 5.02 -1.26 -4.78 118.16 123.62 1a03 n LYS 47 Ca 0.00 -2.66 0.08 0.00 -2.02 0.00 0.00 58.31 53.71 1a03 n LYS 47 Cb 0.00 -3.05 0.22 0.00 -0.02 0.00 0.00 35.03 32.18 1a03 n LYS 47 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1a03 h LEU 48 N 8.54 0.07 -0.39 -0.35 5.85 -1.66 -0.10 115.31 127.28 1a03 h LEU 48 Ca 0.65 0.16 0.04 0.00 0.84 0.00 0.00 57.88 59.56 1a03 h LEU 48 Cb 0.51 0.20 -0.06 0.00 0.37 0.00 0.00 40.66 41.68 1a03 h LEU 48 CO 1.80 -0.05 -0.33 -0.61 -0.34 0.00 0.00 178.44 178.92 1a03 h GLN 49 N 0.29 -0.12 0.00 1.25 4.15 -1.87 0.18 115.11 119.00 1a03 h GLN 49 Ca 0.47 0.01 -0.19 0.00 0.77 0.00 0.00 58.65 59.70 1a03 h GLN 49 Cb 0.83 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.54 1a03 h GLN 49 CO -0.54 -0.08 -0.86 -0.44 -1.93 0.00 0.00 178.83 174.98 1a03 h ASP 50 N -0.12 0.17 -0.42 -0.69 5.19 -1.49 0.15 116.42 119.21 1a03 h ASP 50 Ca 0.06 -0.14 0.08 0.00 -0.62 0.00 0.00 57.03 56.42 1a03 h ASP 50 Cb 0.29 -0.05 -0.08 0.00 0.18 0.00 0.00 39.33 39.67 1a03 h ASP 50 CO -0.43 0.95 -0.07 0.00 -3.12 0.00 0.00 179.24 176.57 1a03 h ALA 51 N 1.04 0.32 -0.76 3.45 0.00 -0.93 0.19 119.26 122.57 1a03 h ALA 51 Ca -0.03 0.15 -0.05 0.00 0.00 0.00 0.00 54.91 54.98 1a03 h ALA 51 Cb 1.49 0.29 -0.03 0.00 0.00 0.00 0.00 17.79 19.54 1a03 h ALA 51 CO 0.13 -0.43 0.27 0.93 0.00 0.00 0.00 179.25 180.14 1a03 h GLU 52 N 0.03 1.15 0.00 0.00 4.39 -0.12 0.81 114.58 120.85 1a03 h GLU 52 Ca 0.21 -0.23 0.03 0.00 0.34 0.00 0.00 59.36 59.71 1a03 h GLU 52 Cb 0.31 -0.18 -0.03 0.00 -0.10 0.00 0.00 28.75 28.75 1a03 h GLU 52 CO -0.41 0.96 -0.17 0.82 -1.16 0.00 0.00 179.01 179.05 1a03 h ILE 53 N 1.12 0.59 -0.29 3.13 2.04 0.40 0.15 117.51 124.65 1a03 h ILE 53 Ca 0.25 0.00 0.01 0.00 1.00 0.00 0.00 64.86 66.12 1a03 h ILE 53 Cb 0.26 0.59 -0.02 0.00 -0.74 0.00 0.00 36.82 36.91 1a03 h ILE 53 CO -0.01 0.00 0.18 0.58 0.00 0.00 0.00 178.15 178.89 1a03 h VAL 54 N -0.28 1.05 -0.39 1.67 2.07 -0.81 -0.69 116.25 118.88 1a03 h VAL 54 Ca 0.05 -0.13 0.06 0.00 0.82 0.00 0.00 66.70 67.50 1a03 h VAL 54 Cb 0.35 0.66 -0.05 0.00 -1.52 0.00 0.00 31.29 30.72 1a03 h VAL 54 CO -0.16 0.07 0.09 0.50 0.02 0.00 0.00 177.57 178.09 1a03 h LYS 55 N 0.37 0.22 -0.45 1.57 3.64 -0.49 0.25 116.57 121.67 1a03 h LYS 55 Ca 0.11 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.47 1a03 h LYS 55 Cb -0.02 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 31.73 1a03 h LYS 55 CO -0.04 0.14 0.26 -0.07 -2.27 0.00 0.00 179.45 177.47 1a03 h LEU 56 N 0.22 0.55 -0.16 5.20 3.38 -0.40 0.17 115.31 124.28 1a03 h LEU 56 Ca 0.18 -0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.11 1a03 h LEU 56 Cb 0.21 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.79 1a03 h LEU 56 CO -0.23 0.46 -0.04 -0.03 0.09 0.00 0.00 178.44 178.69 1a03 h MET 57 N 0.59 -0.01 -0.04 1.13 4.05 -0.56 0.11 114.93 120.20 1a03 h MET 57 Ca 0.16 0.00 0.02 0.00 -0.28 0.00 0.00 59.70 59.60 1a03 h MET 57 Cb 0.03 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 30.81 1a03 h MET 57 CO -0.03 -0.00 -0.07 0.22 0.23 0.00 0.00 176.91 177.26 1a03 h ASP 58 N -0.01 -0.20 -0.60 1.39 1.82 -0.67 0.08 116.42 118.23 1a03 h ASP 58 Ca 0.08 0.04 0.08 0.00 -0.39 0.00 0.00 57.03 56.83 1a03 h ASP 58 Cb 0.12 0.10 -0.06 0.00 0.68 0.00 0.00 39.33 40.16 1a03 h ASP 58 CO -0.16 -0.09 0.27 -0.78 -1.61 0.00 0.00 179.24 176.86 1a03 h ASP 59 N -0.10 0.34 0.63 2.28 1.82 -0.39 -1.76 116.42 119.25 1a03 h ASP 59 Ca 0.04 0.05 -0.02 0.00 -0.39 0.00 0.00 57.03 56.71 1a03 h ASP 59 Cb 0.15 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.16 1a03 h ASP 59 CO -0.10 0.22 -0.42 0.25 -1.61 0.00 0.00 179.24 177.58 1a03 h LEU 60 N 0.50 -1.06 -4.93 2.28 6.46 -0.51 -3.25 115.31 114.80 1a03 h LEU 60 Ca 0.29 0.07 -0.58 0.00 -0.12 0.00 0.00 57.88 57.53 1a03 h LEU 60 Cb 0.28 0.32 0.02 0.00 -0.73 0.00 0.00 40.66 40.55 1a03 h LEU 60 CO -0.24 -0.63 3.23 -0.67 -0.62 0.00 0.00 178.44 179.50 1a03 n ASP 61 N -5.55 7.92 0.14 1.25 2.03 -0.01 -4.35 116.55 117.99 1a03 n ASP 61 Ca -0.13 -2.53 0.00 0.00 0.52 0.00 0.00 54.79 52.66 1a03 n ASP 61 Cb 0.43 -1.48 0.28 0.00 -0.72 0.00 0.00 41.12 39.63 1a03 n ASP 61 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 1a03 h ARG 62 N 4.92 0.09 -0.07 -0.67 3.08 -1.58 -2.28 114.38 117.87 1a03 h ARG 62 Ca 0.75 -0.04 0.04 0.00 0.07 0.00 0.00 59.98 60.80 1a03 h ARG 62 Cb 0.41 -0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.40 1a03 h ARG 62 CO 1.57 0.50 -0.33 -0.97 -1.07 0.00 0.00 179.97 179.67 1a03 h ASN 63 N 0.08 -1.00 0.00 7.04 -0.73 -1.91 -3.36 115.58 115.70 1a03 h ASN 63 Ca 0.01 0.14 -0.22 0.00 1.87 0.00 0.00 56.30 58.10 1a03 h ASN 63 Cb 0.77 0.41 -0.03 0.00 0.27 0.00 0.00 38.32 39.75 1a03 h ASN 63 CO 0.06 -0.37 -1.71 0.29 -0.37 0.00 0.00 177.43 175.32 1a03 n LYS 64 N -5.41 0.55 0.00 6.67 5.02 -1.25 -4.98 118.16 118.75 1a03 n LYS 64 Ca -0.04 0.23 0.00 0.00 -2.02 0.00 0.00 58.31 56.48 1a03 n LYS 64 Cb 0.33 -1.44 0.00 0.00 -0.02 0.00 0.00 35.03 33.90 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 -4.33 0.00 -0.35 4.39 -0.08 -0.86 -4.23 116.55 111.09 1a03 n ASP 65 Ca -0.33 0.00 0.24 0.00 -1.51 0.00 0.00 54.79 53.20 1a03 n ASP 65 Cb 0.69 0.00 0.51 0.00 2.34 0.00 0.00 41.12 44.65 1a03 n ASP 65 CO 0.00 0.00 0.00 1.56 0.12 0.00 0.00 177.20 178.88 1a03 h GLN 66 N 0.00 0.35 -3.53 -0.67 4.20 -1.93 -3.38 115.11 110.16 1a03 h GLN 66 Ca 0.00 -0.02 -0.19 0.00 0.06 0.00 0.00 58.65 58.50 1a03 h GLN 66 Cb 0.00 -0.08 -0.26 0.00 0.30 0.00 0.00 27.48 27.44 1a03 h GLN 66 CO 0.00 0.23 -0.59 -1.83 -0.67 0.00 0.00 178.83 175.98 1a03 s GLU 67 N -5.52 0.19 -0.06 1.46 -1.05 -1.26 -0.76 118.70 111.70 1a03 s GLU 67 Ca -0.09 -0.00 -0.15 0.00 -0.15 0.00 0.00 54.97 54.58 1a03 s GLU 67 Cb 0.27 0.09 -0.05 0.00 -0.44 0.00 0.00 34.13 33.99 1a03 s GLU 67 CO 0.80 -0.03 0.40 0.08 0.95 0.00 0.00 175.26 177.46 1a03 s VAL 68 N -0.29 5.13 0.06 1.83 1.01 0.48 -4.67 120.40 123.96 1a03 s VAL 68 Ca -0.04 0.80 -0.16 0.00 0.00 0.00 0.00 61.98 62.59 1a03 s VAL 68 Cb -0.03 -3.72 -0.06 0.00 0.00 0.00 0.00 36.38 32.57 1a03 s VAL 68 CO 0.00 0.48 0.51 0.21 0.00 0.00 0.00 175.10 176.30 1a03 s ASN 69 N -0.37 6.92 0.29 3.32 3.84 -1.26 -0.56 114.94 127.10 1a03 s ASN 69 Ca 0.23 1.11 -0.00 0.00 0.21 0.00 0.00 52.86 54.41 1a03 s ASN 69 Cb -0.16 -2.30 0.67 0.00 -0.55 0.00 0.00 41.25 38.91 1a03 s ASN 69 CO 0.11 0.25 1.62 0.15 -2.79 0.00 0.00 177.10 176.43 1a03 h PHE 70 N 4.35 0.12 -0.95 0.43 3.57 -1.00 0.36 116.94 123.82 1a03 h PHE 70 Ca -0.50 0.06 0.04 0.00 3.53 0.00 0.00 57.97 61.10 1a03 h PHE 70 Cb 1.21 0.09 -0.06 0.00 2.79 0.00 0.00 35.95 39.99 1a03 h PHE 70 CO 0.68 -0.30 0.62 0.37 -2.23 0.00 0.00 178.31 177.45 1a03 h GLN 71 N 0.11 1.15 -0.38 1.11 4.15 -1.94 0.59 115.11 119.90 1a03 h GLN 71 Ca 0.54 -0.07 -0.10 0.00 0.77 0.00 0.00 58.65 59.79 1a03 h GLN 71 Cb 1.08 -0.26 -0.01 0.00 0.21 0.00 0.00 27.48 28.50 1a03 h GLN 71 CO -0.75 0.76 -0.15 0.93 -1.93 0.00 0.00 178.83 177.69 1a03 h GLU 72 N 1.19 0.76 -0.15 1.69 5.08 -0.77 0.53 114.58 122.91 1a03 h GLU 72 Ca 0.38 -0.32 0.04 0.00 -1.00 0.00 0.00 59.36 58.46 1a03 h GLU 72 Cb 0.03 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.20 1a03 h GLU 72 CO -0.12 0.93 -0.10 -0.92 -1.00 0.00 0.00 179.01 177.80 1a03 h TYR 73 N 0.56 -0.25 0.27 4.33 3.20 -0.11 0.30 116.97 125.27 1a03 h TYR 73 Ca 0.09 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.96 1a03 h TYR 73 Cb 0.69 0.14 0.00 0.00 1.54 0.00 0.00 36.73 39.10 1a03 h TYR 73 CO 0.06 -0.16 -0.13 0.82 -1.64 0.00 0.00 178.16 177.11 1a03 h ILE 74 N -0.10 0.75 -0.30 1.81 1.08 -0.84 0.02 117.51 119.93 1a03 h ILE 74 Ca 0.09 -0.10 -0.03 0.00 -0.39 0.00 0.00 64.86 64.43 1a03 h ILE 74 Cb 0.24 0.81 -0.02 0.00 -3.07 0.00 0.00 36.82 34.79 1a03 h ILE 74 CO -0.22 0.02 0.04 0.74 -0.69 0.00 0.00 178.15 178.04 1a03 h THR 75 N -0.41 1.16 -0.39 -0.27 2.02 -0.70 -0.23 112.91 114.08 1a03 h THR 75 Ca -0.04 -0.60 -0.00 0.00 0.77 0.00 0.00 66.41 66.54 1a03 h THR 75 Cb 0.32 0.89 -0.02 0.00 -1.74 0.00 0.00 68.15 67.60 1a03 h THR 75 CO 0.06 0.21 0.23 0.15 0.37 0.00 0.00 175.52 176.54 1a03 h PHE 76 N 0.43 0.52 -0.39 3.16 3.57 -0.21 0.16 116.94 124.18 1a03 h PHE 76 Ca 0.10 -0.00 0.08 0.00 3.53 0.00 0.00 57.97 61.68 1a03 h PHE 76 Cb 0.23 -0.17 -0.08 0.00 2.79 0.00 0.00 35.95 38.72 1a03 h PHE 76 CO 0.01 0.38 -0.13 1.25 -2.23 0.00 0.00 178.31 177.58 1a03 h LEU 77 N 0.51 -0.47 -0.17 0.59 6.46 0.44 0.11 115.31 122.79 1a03 h LEU 77 Ca 0.14 0.13 0.02 0.00 -0.12 0.00 0.00 57.88 58.05 1a03 h LEU 77 Cb 0.01 0.29 -0.03 0.00 -0.73 0.00 0.00 40.66 40.19 1a03 h LEU 77 CO -0.03 -0.17 -0.24 1.23 -0.62 0.00 0.00 178.44 178.61 1a03 h GLY 78 N -0.05 -1.53 0.41 3.75 0.00 -0.51 0.42 103.07 105.56 1a03 h GLY 78 Ca 0.19 0.78 0.09 0.00 0.00 0.00 0.00 47.33 48.39 1a03 h GLY 78 CO -0.43 -0.47 0.19 0.00 0.00 0.00 0.00 176.54 175.83 1a03 h ALA 79 N -0.77 0.70 0.51 3.60 0.00 -0.12 0.16 119.26 123.35 1a03 h ALA 79 Ca 0.03 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1a03 h ALA 79 Cb 0.26 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 1a03 h ALA 79 CO -0.25 -0.22 -0.29 1.25 0.00 0.00 0.00 179.25 179.73 1a03 h LEU 80 N 0.36 -0.72 -1.23 0.00 5.85 -0.65 -2.92 115.31 116.00 1a03 h LEU 80 Ca 0.28 0.04 0.08 0.00 0.84 0.00 0.00 57.88 59.12 1a03 h LEU 80 Cb 0.34 0.21 -0.06 0.00 0.37 0.00 0.00 40.66 41.52 1a03 h LEU 80 CO -0.30 -0.47 0.56 0.00 -0.34 0.00 0.00 178.44 177.89 1a03 h ALA 81 N -0.30 1.63 0.00 1.25 0.00 -0.25 -1.65 119.26 119.94 1a03 h ALA 81 Ca -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1a03 h ALA 81 Cb 0.61 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.18 1a03 h ALA 81 CO 0.08 0.21 0.12 0.52 0.00 0.00 0.00 179.25 180.18 1a03 h MET 82 N 0.89 0.00 -0.32 0.00 2.86 -0.50 0.17 114.93 118.02 1a03 h MET 82 Ca 0.39 0.00 0.05 0.00 -2.06 0.00 0.00 59.70 58.08 1a03 h MET 82 Cb 0.33 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.98 1a03 h MET 82 CO -0.15 0.00 0.22 0.82 1.06 0.00 0.00 176.91 178.86 1a03 h ILE 83 N 0.00 0.95 -6.26 -1.22 1.08 -1.34 -3.47 117.51 107.25 1a03 h ILE 83 Ca 0.00 -0.07 -0.45 0.00 -0.39 0.00 0.00 64.86 63.95 1a03 h ILE 83 Cb 0.24 0.72 0.02 0.00 -3.07 0.00 0.00 36.82 34.73 1a03 h ILE 83 CO 0.00 0.04 -0.87 -1.22 -0.69 0.00 0.00 178.15 175.40 1a03 n TYR 84 N -4.48 -1.81 -1.33 1.37 4.01 0.59 -4.79 117.16 110.72 1a03 n TYR 84 Ca 0.04 0.73 -0.54 0.00 -0.16 0.00 0.00 57.90 57.97 1a03 n TYR 84 Cb 0.24 -3.96 -0.12 0.00 -0.31 0.00 0.00 39.34 35.20 1a03 n TYR 84 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 1a03 n ASN 85 N -2.97 0.87 -3.64 7.72 5.15 -1.26 -0.18 115.26 120.95 1a03 n ASN 85 Ca -0.26 0.51 -0.25 0.00 -0.60 0.00 0.00 54.58 53.98 1a03 n ASN 85 Cb 0.67 -0.97 0.07 0.00 -0.53 0.00 0.00 39.78 39.02 1a03 n ASN 85 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1a03 n GLU 86 N 7.84 -7.51 -3.75 1.20 2.13 -1.26 -0.66 120.64 118.63 1a03 n GLU 86 Ca 0.55 0.79 -0.26 0.00 0.66 0.00 0.00 57.16 58.90 1a03 n GLU 86 Cb 0.02 -5.82 0.02 0.00 0.27 0.00 0.00 31.44 25.94 1a03 n GLU 86 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1a03 n ALA 87 N -4.91 -2.23 -4.09 4.31 0.00 0.75 -1.01 120.51 113.34 1a03 n ALA 87 Ca -0.00 -0.21 -0.28 0.00 0.00 0.00 0.00 53.44 52.95 1a03 n ALA 87 Cb 0.56 -2.76 -0.05 0.00 0.00 0.00 0.00 19.45 17.20 1a03 n ALA 87 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1a03 n LEU 88 N -4.23 -1.79 -4.10 0.00 4.77 -0.24 -0.62 117.00 110.79 1a03 n LEU 88 Ca -0.22 -1.10 -0.34 0.00 -0.03 0.00 0.00 56.01 54.32 1a03 n LEU 88 Cb 0.65 -2.01 -0.05 0.00 -2.33 0.00 0.00 43.42 39.68 1a03 n LEU 88 CO 0.70 0.44 -0.09 2.29 -1.33 0.00 0.00 177.39 179.40 1a03 n LYS 89 N -4.46 -2.04 -0.34 3.23 2.85 0.17 -5.02 118.16 112.55 1a03 n LYS 89 Ca -0.30 0.24 0.00 0.00 -1.05 0.00 0.00 58.31 57.20 1a03 n LYS 89 Cb 0.68 -4.88 0.00 0.00 -0.65 0.00 0.00 35.03 30.19 1a03 n LYS 89 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76