#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 -1.35 -3.36 3.04 0.00 -1.26 -4.94 120.51 112.65 1a03 n ALA 2 Ca 0.00 0.08 -0.26 0.00 0.00 0.00 0.00 53.44 53.26 1a03 n ALA 2 Cb 0.00 -3.87 -0.09 0.00 0.00 0.00 0.00 19.45 15.49 1a03 n ALA 2 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1a03 n SER 3 N -2.79 0.32 -3.79 0.00 3.41 -1.26 -5.03 113.62 104.47 1a03 n SER 3 Ca 0.02 -2.63 -0.42 0.00 -0.26 0.00 0.00 58.87 55.58 1a03 n SER 3 Cb 0.53 -0.61 -0.03 0.00 -0.26 0.00 0.00 64.21 63.84 1a03 n SER 3 CO 0.00 0.00 0.00 -0.81 -0.16 0.00 0.00 175.04 174.07 1a03 n PRO 4 N 2.09 2.16 -0.01 4.33 -0.04 -1.26 -4.72 135.00 137.56 1a03 n PRO 4 Ca 0.26 -2.29 0.10 0.00 -0.04 0.00 0.00 63.50 61.53 1a03 n PRO 4 Cb 0.48 -3.16 0.52 0.00 -0.04 0.00 0.00 33.50 31.30 1a03 n PRO 4 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 1a03 h LEU 5 N 12.46 0.31 -0.62 1.53 5.85 -1.99 0.23 115.31 133.08 1a03 h LEU 5 Ca 0.47 0.00 0.10 0.00 0.84 0.00 0.00 57.88 59.30 1a03 h LEU 5 Cb 0.69 -0.07 -0.08 0.00 0.37 0.00 0.00 40.66 41.57 1a03 h LEU 5 CO 1.85 0.20 0.20 -2.24 -0.34 0.00 0.00 178.44 178.12 1a03 h ASP 6 N 0.36 0.16 -0.42 1.25 2.03 -1.99 0.19 116.42 117.99 1a03 h ASP 6 Ca 0.20 0.09 -0.09 0.00 -0.73 0.00 0.00 57.03 56.50 1a03 h ASP 6 Cb 0.35 0.09 -0.02 0.00 -0.83 0.00 0.00 39.33 38.92 1a03 h ASP 6 CO -0.05 0.09 -0.06 -0.61 -1.03 0.00 0.00 179.24 177.58 1a03 h GLN 7 N 0.36 0.85 0.07 4.15 -0.00 -0.99 0.12 115.11 119.67 1a03 h GLN 7 Ca 0.32 -0.27 -0.00 0.00 -0.00 0.00 0.00 58.65 58.69 1a03 h GLN 7 Cb 0.43 -0.08 0.00 0.00 0.00 0.00 0.00 27.48 27.83 1a03 h GLN 7 CO -0.34 0.89 -0.03 0.00 0.00 0.00 0.00 178.83 179.35 1a03 h ALA 8 N 1.15 -0.09 -0.43 3.38 0.00 -0.08 0.13 119.26 123.31 1a03 h ALA 8 Ca 0.14 -0.06 0.06 0.00 0.00 0.00 0.00 54.91 55.05 1a03 h ALA 8 Cb 0.56 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.33 1a03 h ALA 8 CO 0.03 -0.51 0.12 0.82 0.00 0.00 0.00 179.25 179.71 1a03 h ILE 9 N -0.18 0.82 -0.57 0.00 2.04 -0.59 -0.47 117.51 118.56 1a03 h ILE 9 Ca -0.01 -0.09 0.12 0.00 1.00 0.00 0.00 64.86 65.88 1a03 h ILE 9 Cb 0.15 0.53 -0.10 0.00 -0.74 0.00 0.00 36.82 36.65 1a03 h ILE 9 CO 0.02 0.05 -0.05 1.23 0.00 0.00 0.00 178.15 179.39 1a03 h GLY 10 N 0.27 0.53 0.96 5.37 0.00 -0.31 0.16 103.07 110.04 1a03 h GLY 10 Ca 0.21 0.12 -0.01 0.00 0.00 0.00 0.00 47.33 47.65 1a03 h GLY 10 CO -0.24 -0.19 -0.12 -2.00 0.00 0.00 0.00 176.54 173.98 1a03 h LEU 11 N 0.07 -0.30 -0.06 3.11 7.12 0.24 0.15 115.31 125.64 1a03 h LEU 11 Ca 0.29 0.02 0.03 0.00 0.13 0.00 0.00 57.88 58.35 1a03 h LEU 11 Cb 0.45 0.09 -0.04 0.00 -0.53 0.00 0.00 40.66 40.63 1a03 h LEU 11 CO -0.52 -0.20 -0.15 0.25 -0.13 0.00 0.00 178.44 177.68 1a03 h LEU 12 N -0.32 -0.45 -0.43 2.25 7.12 -0.56 -0.64 115.31 122.28 1a03 h LEU 12 Ca -0.02 0.08 0.09 0.00 0.13 0.00 0.00 57.88 58.15 1a03 h LEU 12 Cb 0.26 0.20 -0.09 0.00 -0.53 0.00 0.00 40.66 40.50 1a03 h LEU 12 CO 0.03 -0.20 -0.20 0.40 -0.13 0.00 0.00 178.44 178.33 1a03 h ILE 13 N -0.22 0.40 -0.13 4.05 2.04 -0.61 0.12 117.51 123.16 1a03 h ILE 13 Ca 0.07 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.95 1a03 h ILE 13 Cb 0.32 0.40 -0.04 0.00 -0.74 0.00 0.00 36.82 36.75 1a03 h ILE 13 CO -0.19 0.00 -0.29 1.23 0.00 0.00 0.00 178.15 178.90 1a03 h GLY 14 N -0.12 -1.37 0.84 5.37 0.00 0.51 0.62 103.07 108.91 1a03 h GLY 14 Ca 0.21 0.72 0.02 0.00 0.00 0.00 0.00 47.33 48.28 1a03 h GLY 14 CO -0.51 -0.39 0.09 1.19 0.00 0.00 0.00 176.54 176.92 1a03 h ILE 15 N -0.27 0.96 -0.42 2.60 6.09 -0.97 -2.30 117.51 123.19 1a03 h ILE 15 Ca 0.03 -0.07 0.08 0.00 -1.37 0.00 0.00 64.86 63.52 1a03 h ILE 15 Cb 0.35 0.73 -0.09 0.00 0.47 0.00 0.00 36.82 38.27 1a03 h ILE 15 CO -0.27 0.04 -0.36 0.15 -3.07 0.00 0.00 178.15 174.64 1a03 h PHE 16 N 0.21 -1.03 -0.00 2.19 3.57 -0.59 -1.46 116.94 119.83 1a03 h PHE 16 Ca 0.10 0.06 0.00 0.00 3.53 0.00 0.00 57.97 61.67 1a03 h PHE 16 Cb 0.06 0.51 0.00 0.00 2.79 0.00 0.00 35.95 39.31 1a03 h PHE 16 CO -0.11 -0.40 -0.00 -2.39 -2.23 0.00 0.00 178.31 173.17 1a03 n HIS 17 N -5.42 0.00 0.12 0.41 1.44 0.18 -0.30 115.22 111.64 1a03 n HIS 17 Ca 0.01 0.00 -0.13 0.00 -2.01 0.00 0.00 57.72 55.59 1a03 n HIS 17 Cb 0.35 -0.06 -0.08 0.00 0.12 0.00 0.00 29.99 30.31 1a03 n HIS 17 CO 0.00 0.00 0.00 0.87 -2.81 0.00 0.00 176.34 174.40 1a03 h LYS 18 N 0.05 -0.30 -0.14 -1.40 1.57 -0.69 0.11 116.57 115.77 1a03 h LYS 18 Ca 0.00 0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.78 1a03 h LYS 18 Cb 0.07 0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.45 1a03 h LYS 18 CO 0.00 0.02 0.00 1.88 -0.57 0.00 0.00 179.45 180.78 1a03 h TYR 19 N -0.65 0.27 -1.30 -1.35 0.05 -1.54 -3.10 116.97 109.35 1a03 h TYR 19 Ca -0.03 -0.05 -0.70 0.00 0.05 0.00 0.00 58.73 58.00 1a03 h TYR 19 Cb 0.46 -0.07 -0.28 0.00 1.01 0.00 0.00 36.73 37.85 1a03 h TYR 19 CO 0.03 0.47 0.93 0.43 -1.05 0.00 0.00 178.16 178.96 1a03 n SER 20 N -4.77 7.63 0.00 3.88 7.64 0.58 -0.73 113.62 127.86 1a03 n SER 20 Ca -0.05 -3.79 0.00 0.00 1.01 0.00 0.00 58.87 56.04 1a03 n SER 20 Cb 0.21 -1.01 0.00 0.00 -1.01 0.00 0.00 64.21 62.40 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 -0.77 -1.56 3.09 0.23 0.00 0.41 -0.37 105.19 106.23 1a03 n GLY 21 Ca 0.60 0.64 -0.41 0.00 0.00 0.00 0.00 46.02 46.84 1a03 n GLY 21 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1a03 n LYS 22 N -2.77 1.95 0.00 1.61 4.76 0.25 -4.80 118.16 119.16 1a03 n LYS 22 Ca 0.00 -2.18 0.00 0.00 -2.87 0.00 0.00 58.31 53.26 1a03 n LYS 22 Cb 0.00 -3.13 0.00 0.00 -1.84 0.00 0.00 35.03 30.06 1a03 n LYS 22 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 1a03 n GLU 23 N 7.00 0.00 0.00 1.97 4.71 -1.26 -4.76 120.64 128.30 1a03 n GLU 23 Ca 0.50 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.65 1a03 n GLU 23 Cb 0.41 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.84 1a03 n GLU 23 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1a03 n GLY 24 N 0.00 1.42 3.41 0.62 0.00 -1.25 -4.35 105.19 105.04 1a03 n GLY 24 Ca 0.00 0.33 -0.10 0.00 0.00 0.00 0.00 46.02 46.25 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 -3.52 -0.14 -0.62 1.61 2.15 0.09 -4.91 116.67 111.33 1a03 s ASP 25 Ca 0.00 -0.59 -0.16 0.00 0.43 0.00 0.00 52.55 52.23 1a03 s ASP 25 Cb 0.00 0.50 0.15 0.00 -0.30 0.00 0.00 42.92 43.28 1a03 s ASP 25 CO 0.00 -0.95 0.59 -0.54 -0.17 0.00 0.00 175.17 174.09 1a03 s LYS 26 N -3.89 3.17 0.00 4.34 1.02 -1.26 -0.44 119.74 122.67 1a03 s LYS 26 Ca 0.11 -1.91 0.00 0.00 0.02 0.00 0.00 55.97 54.19 1a03 s LYS 26 Cb 0.01 -4.34 0.00 0.00 -0.52 0.00 0.00 37.83 32.98 1a03 s LYS 26 CO -0.04 -1.33 0.00 0.72 -0.92 0.00 0.00 175.35 173.78 1a03 n HIS 27 N 4.94 0.00 -3.87 3.18 8.25 0.50 -4.85 115.22 123.38 1a03 n HIS 27 Ca -0.06 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.30 1a03 n HIS 27 Cb 0.42 -1.85 -0.09 0.00 1.12 0.00 0.00 29.99 29.60 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 -1.07 0.11 -0.02 1.59 -4.23 -1.26 -4.47 115.64 106.29 1a03 s THR 28 Ca 0.00 -0.91 -0.03 0.00 -1.18 0.00 0.00 61.69 59.57 1a03 s THR 28 Cb 0.00 -0.85 -0.04 0.00 1.34 0.00 0.00 72.50 72.95 1a03 s THR 28 CO 0.00 -0.50 0.15 -0.22 -0.54 0.00 0.00 174.62 173.50 1a03 s LEU 29 N -2.00 4.23 0.24 4.79 2.96 0.38 -4.49 118.68 124.79 1a03 s LEU 29 Ca -0.06 0.30 -0.06 0.00 -0.22 0.00 0.00 54.13 54.09 1a03 s LEU 29 Cb -0.02 -2.45 -0.06 0.00 0.50 0.00 0.00 46.19 44.17 1a03 s LEU 29 CO -0.03 0.28 0.50 -0.94 -1.32 0.00 0.00 176.35 174.84 1a03 s SER 30 N -1.77 6.50 0.30 3.68 1.04 -1.26 0.03 113.70 122.22 1a03 s SER 30 Ca 0.24 0.72 0.04 0.00 0.48 0.00 0.00 55.95 57.43 1a03 s SER 30 Cb -0.12 -2.14 0.66 0.00 0.10 0.00 0.00 66.02 64.51 1a03 s SER 30 CO 0.16 -0.10 1.83 0.11 0.98 0.00 0.00 173.24 176.21 1a03 h LYS 31 N 2.17 0.85 -0.02 4.02 1.57 -0.92 0.98 116.57 125.22 1a03 h LYS 31 Ca -0.47 -0.05 0.02 0.00 -1.87 0.00 0.00 60.65 58.27 1a03 h LYS 31 Cb 1.18 -0.19 -0.04 0.00 0.08 0.00 0.00 32.23 33.26 1a03 h LYS 31 CO 0.68 0.56 -0.36 0.87 -0.57 0.00 0.00 179.45 180.64 1a03 h LYS 32 N 0.87 -0.42 -0.12 3.15 1.57 -1.93 0.15 116.57 119.84 1a03 h LYS 32 Ca 0.51 0.03 -0.13 0.00 -1.87 0.00 0.00 60.65 59.19 1a03 h LYS 32 Cb 0.65 0.09 -0.01 0.00 0.08 0.00 0.00 32.23 33.04 1a03 h LYS 32 CO -0.28 -0.28 -0.49 0.93 -0.57 0.00 0.00 179.45 178.76 1a03 h GLU 33 N -0.43 0.32 -0.06 3.15 3.07 -1.82 0.68 114.58 119.49 1a03 h GLU 33 Ca 0.01 -0.18 0.02 0.00 -0.50 0.00 0.00 59.36 58.71 1a03 h GLU 33 Cb 0.47 0.01 -0.02 0.00 -0.84 0.00 0.00 28.75 28.38 1a03 h GLU 33 CO -0.25 0.74 -0.03 1.25 -1.40 0.00 0.00 179.01 179.32 1a03 h LEU 34 N 0.25 -0.10 -0.98 1.33 5.85 -0.73 0.46 115.31 121.39 1a03 h LEU 34 Ca 0.01 0.03 0.01 0.00 0.84 0.00 0.00 57.88 58.77 1a03 h LEU 34 Cb 0.96 0.06 -0.05 0.00 0.37 0.00 0.00 40.66 42.00 1a03 h LEU 34 CO 0.08 -0.04 0.65 0.11 -0.34 0.00 0.00 178.44 178.90 1a03 h LYS 35 N -0.02 1.29 0.31 1.25 1.57 -0.30 0.64 116.57 121.30 1a03 h LYS 35 Ca 0.04 -0.08 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1a03 h LYS 35 Cb 0.08 -0.29 -0.03 0.00 0.08 0.00 0.00 32.23 32.07 1a03 h LYS 35 CO -0.08 0.85 -0.40 1.49 -0.57 0.00 0.00 179.45 180.74 1a03 h GLU 36 N 1.33 -0.73 -0.03 3.15 4.22 -0.35 0.10 114.58 122.27 1a03 h GLU 36 Ca 0.36 0.05 0.04 0.00 0.08 0.00 0.00 59.36 59.89 1a03 h GLU 36 Cb -0.15 0.17 -0.05 0.00 0.50 0.00 0.00 28.75 29.21 1a03 h GLU 36 CO -0.08 -0.49 -0.34 1.25 -2.18 0.00 0.00 179.01 177.18 1a03 h LEU 37 N -0.76 -1.02 -0.24 1.64 5.85 -0.56 -0.92 115.31 119.29 1a03 h LEU 37 Ca -0.01 0.14 0.05 0.00 0.84 0.00 0.00 57.88 58.89 1a03 h LEU 37 Cb 0.71 0.41 -0.05 0.00 0.37 0.00 0.00 40.66 42.10 1a03 h LEU 37 CO -0.12 -0.39 -0.11 0.40 -0.34 0.00 0.00 178.44 177.88 1a03 h ILE 38 N -0.47 0.65 -0.55 4.05 2.04 -0.75 0.40 117.51 122.88 1a03 h ILE 38 Ca 0.07 0.00 0.07 0.00 1.00 0.00 0.00 64.86 66.00 1a03 h ILE 38 Cb 0.57 0.65 -0.06 0.00 -0.74 0.00 0.00 36.82 37.24 1a03 h ILE 38 CO -0.30 0.00 0.22 1.56 0.00 0.00 0.00 178.15 179.63 1a03 h GLN 39 N -0.07 0.40 0.47 2.37 4.20 -0.40 0.25 115.11 122.33 1a03 h GLN 39 Ca 0.13 -0.02 -0.02 0.00 0.06 0.00 0.00 58.65 58.79 1a03 h GLN 39 Cb 0.26 -0.09 -0.00 0.00 0.30 0.00 0.00 27.48 27.95 1a03 h GLN 39 CO -0.29 0.27 -0.28 0.87 -0.67 0.00 0.00 178.83 178.73 1a03 h LYS 40 N 0.41 -0.69 -0.94 1.46 1.79 -0.32 0.16 116.57 118.46 1a03 h LYS 40 Ca 0.26 0.05 0.14 0.00 -2.18 0.00 0.00 60.65 58.92 1a03 h LYS 40 Cb 0.27 0.16 -0.08 0.00 -1.58 0.00 0.00 32.23 31.00 1a03 h LYS 40 CO -0.25 -0.46 0.60 0.93 -1.08 0.00 0.00 179.45 179.19 1a03 h GLU 41 N -0.71 0.76 0.00 3.15 4.39 -0.45 -3.18 114.58 118.54 1a03 h GLU 41 Ca -0.05 -0.05 -0.02 0.00 0.34 0.00 0.00 59.36 59.58 1a03 h GLU 41 Cb 0.58 -0.17 -0.00 0.00 -0.10 0.00 0.00 28.75 29.05 1a03 h GLU 41 CO 0.06 0.51 -0.13 1.25 -1.16 0.00 0.00 179.01 179.53 1a03 h LEU 42 N 0.79 0.00 0.00 1.33 5.85 -0.21 -3.47 115.31 119.60 1a03 h LEU 42 Ca 0.48 -0.83 0.00 0.00 0.84 0.00 0.00 57.88 58.37 1a03 h LEU 42 Cb 0.68 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.71 1a03 h LEU 42 CO -0.24 0.99 0.00 0.41 -0.34 0.00 0.00 178.44 179.26 1a03 n THR 43 N -4.61 0.00 -0.31 1.05 -1.04 0.54 -0.69 114.28 109.23 1a03 n THR 43 Ca -0.11 0.00 0.19 0.00 -2.04 0.00 0.00 64.05 62.09 1a03 n THR 43 Cb 0.45 0.00 0.45 0.00 -1.82 0.00 0.00 70.33 69.41 1a03 n THR 43 CO 0.00 0.00 0.00 -0.29 -0.64 0.00 0.00 175.07 174.14 1a03 h ILE 44 N 0.00 0.62 -0.03 12.58 6.09 -1.89 -0.69 117.51 134.19 1a03 h ILE 44 Ca 0.00 -0.17 0.00 0.00 -1.37 0.00 0.00 64.86 63.32 1a03 h ILE 44 Cb 0.00 0.07 0.00 0.00 0.47 0.00 0.00 36.82 37.36 1a03 h ILE 44 CO 0.00 0.09 0.00 0.61 -3.07 0.00 0.00 178.15 175.78 1a03 n GLY 45 N -1.44 -0.22 2.23 8.18 0.00 0.13 -4.57 105.19 109.50 1a03 n GLY 45 Ca 0.23 -0.04 -0.29 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.29 7.32 0.00 1.61 7.64 -0.27 -4.43 113.62 125.20 1a03 n SER 46 Ca 0.01 -2.63 0.00 0.00 1.01 0.00 0.00 58.87 57.26 1a03 n SER 46 Cb 0.10 -1.47 0.00 0.00 -1.01 0.00 0.00 64.21 61.82 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 2.85 0.50 0.17 1.43 4.01 -1.26 -4.92 118.16 120.93 1a03 n LYS 47 Ca 0.63 0.00 0.18 0.00 -0.51 0.00 0.00 58.31 58.60 1a03 n LYS 47 Cb 0.49 0.00 0.79 0.00 -0.51 0.00 0.00 35.03 35.81 1a03 n LYS 47 CO 0.00 0.00 0.00 -0.07 -1.11 0.00 0.00 177.40 176.22 1a03 h LEU 48 N 0.00 0.00 -1.92 -0.35 3.38 -2.00 0.18 115.31 114.60 1a03 h LEU 48 Ca 0.00 0.00 0.45 0.00 0.09 0.00 0.00 57.88 58.42 1a03 h LEU 48 Cb 0.00 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 40.68 1a03 h LEU 48 CO 0.00 0.00 1.11 1.56 0.09 0.00 0.00 178.44 181.20 1a03 h GLN 49 N 0.00 0.02 -0.65 1.13 7.50 -1.94 0.43 115.11 121.60 1a03 h GLN 49 Ca 0.12 -0.00 0.17 0.00 0.50 0.00 0.00 58.65 59.44 1a03 h GLN 49 Cb 0.61 -0.00 -0.03 0.00 0.05 0.00 0.00 27.48 28.11 1a03 h GLN 49 CO -0.00 0.01 0.46 0.22 -1.50 0.00 0.00 178.83 178.02 1a03 h ASP 50 N 0.02 0.11 -0.50 1.46 3.58 -1.22 0.47 116.42 120.35 1a03 h ASP 50 Ca 0.76 0.01 0.05 0.00 0.42 0.00 0.00 57.03 58.26 1a03 h ASP 50 Cb 2.96 -0.01 -0.05 0.00 1.72 0.00 0.00 39.33 43.95 1a03 h ASP 50 CO -0.06 0.05 0.24 0.00 -2.88 0.00 0.00 179.24 176.60 1a03 h ALA 51 N 1.68 0.63 -0.48 -0.78 0.00 -1.15 0.23 119.26 119.39 1a03 h ALA 51 Ca 0.31 0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.20 1a03 h ALA 51 Cb 1.09 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.80 1a03 h ALA 51 CO -0.04 -0.12 0.07 0.93 0.00 0.00 0.00 179.25 180.10 1a03 h GLU 52 N 0.47 0.75 -0.45 0.00 5.08 -0.42 -1.15 114.58 118.85 1a03 h GLU 52 Ca 0.22 -0.16 -0.03 0.00 -1.00 0.00 0.00 59.36 58.39 1a03 h GLU 52 Cb 0.15 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 1a03 h GLU 52 CO -0.17 0.71 0.16 0.82 -1.00 0.00 0.00 179.01 179.53 1a03 h ILE 53 N 0.71 1.22 -0.20 3.13 1.08 0.12 0.15 117.51 123.72 1a03 h ILE 53 Ca 0.15 -0.70 0.03 0.00 -0.39 0.00 0.00 64.86 63.96 1a03 h ILE 53 Cb 0.33 0.82 -0.03 0.00 -3.07 0.00 0.00 36.82 34.88 1a03 h ILE 53 CO 0.01 0.25 0.02 0.58 -0.69 0.00 0.00 178.15 178.32 1a03 h VAL 54 N 0.59 0.88 -0.29 1.67 2.07 -0.38 0.13 116.25 120.91 1a03 h VAL 54 Ca 0.15 -0.03 0.06 0.00 0.82 0.00 0.00 66.70 67.69 1a03 h VAL 54 Cb 0.24 0.78 -0.05 0.00 -1.52 0.00 0.00 31.29 30.74 1a03 h VAL 54 CO -0.01 0.02 -0.04 0.50 0.02 0.00 0.00 177.57 178.06 1a03 h LYS 55 N 0.09 0.04 0.20 1.57 3.64 -0.94 0.04 116.57 121.22 1a03 h LYS 55 Ca 0.09 -0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.48 1a03 h LYS 55 Cb 0.11 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.90 1a03 h LYS 55 CO -0.15 0.03 -0.23 1.25 -2.27 0.00 0.00 179.45 178.08 1a03 h LEU 56 N 0.04 -0.62 -0.20 5.20 5.85 -0.20 0.79 115.31 126.17 1a03 h LEU 56 Ca 0.14 0.06 0.06 0.00 0.84 0.00 0.00 57.88 58.98 1a03 h LEU 56 Cb 0.20 0.22 -0.06 0.00 0.37 0.00 0.00 40.66 41.39 1a03 h LEU 56 CO -0.27 -0.33 -0.22 0.24 -0.34 0.00 0.00 178.44 177.52 1a03 h MET 57 N -0.48 -0.23 0.11 1.25 2.86 -0.51 0.11 114.93 118.04 1a03 h MET 57 Ca 0.00 0.02 0.02 0.00 -2.06 0.00 0.00 59.70 57.68 1a03 h MET 57 Cb 0.46 0.05 -0.04 0.00 0.06 0.00 0.00 31.60 32.13 1a03 h MET 57 CO -0.07 -0.15 -0.30 0.22 1.06 0.00 0.00 176.91 177.66 1a03 h ASP 58 N -0.24 -0.87 -0.15 1.22 1.82 -0.73 0.40 116.42 117.87 1a03 h ASP 58 Ca 0.12 0.10 0.05 0.00 -0.39 0.00 0.00 57.03 56.92 1a03 h ASP 58 Cb 0.43 0.33 -0.06 0.00 0.68 0.00 0.00 39.33 40.72 1a03 h ASP 58 CO -0.35 -0.39 -0.21 -0.78 -1.61 0.00 0.00 179.24 175.90 1a03 h ASP 59 N -0.51 -0.67 -0.95 2.28 3.58 -0.43 -2.02 116.42 117.70 1a03 h ASP 59 Ca 0.03 0.11 0.04 0.00 0.42 0.00 0.00 57.03 57.64 1a03 h ASP 59 Cb 0.55 0.31 -0.05 0.00 1.72 0.00 0.00 39.33 41.85 1a03 h ASP 59 CO -0.18 -0.26 0.62 -0.07 -2.88 0.00 0.00 179.24 176.46 1a03 h LEU 60 N -0.26 1.03 -4.29 2.28 3.38 -0.56 -3.24 115.31 113.65 1a03 h LEU 60 Ca 0.11 -0.01 -0.17 0.00 0.09 0.00 0.00 57.88 57.89 1a03 h LEU 60 Cb 0.42 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 40.89 1a03 h LEU 60 CO -0.30 0.70 0.04 -0.67 0.09 0.00 0.00 178.44 178.30 1a03 n ASP 61 N -4.44 4.25 0.22 -0.43 2.03 0.11 -4.32 116.55 113.97 1a03 n ASP 61 Ca 0.13 -2.27 0.07 0.00 0.52 0.00 0.00 54.79 53.23 1a03 n ASP 61 Cb 0.10 -1.12 0.58 0.00 -0.72 0.00 0.00 41.12 39.97 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 3.80 0.07 -0.92 -0.67 2.47 -1.71 0.12 114.38 117.53 1a03 h ARG 62 Ca 0.18 -0.01 0.27 0.00 -1.26 0.00 0.00 59.98 59.17 1a03 h ARG 62 Cb 1.12 -0.01 -0.04 0.00 -1.65 0.00 0.00 29.97 29.38 1a03 h ARG 62 CO 0.38 0.08 0.69 -0.97 0.56 0.00 0.00 179.97 180.71 1a03 h ASN 63 N 0.07 0.00 -6.33 7.04 -0.00 -1.93 -3.46 115.58 110.97 1a03 h ASN 63 Ca 0.02 0.00 -0.47 0.00 -0.00 0.00 0.00 56.30 55.85 1a03 h ASN 63 Cb 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 38.32 38.38 1a03 h ASN 63 CO 0.00 0.00 -0.87 0.29 -0.00 0.00 0.00 177.43 176.85 1a03 n LYS 64 N -4.16 -3.61 -3.62 6.67 5.02 0.03 -4.98 118.16 113.50 1a03 n LYS 64 Ca 0.19 0.48 -0.16 0.00 -2.02 0.00 0.00 58.31 56.81 1a03 n LYS 64 Cb 1.01 -4.70 -0.07 0.00 -0.02 0.00 0.00 35.03 31.25 1a03 n LYS 64 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1a03 s ASP 65 N -4.28 -0.53 0.32 4.39 -1.08 -1.26 -5.04 116.67 109.18 1a03 s ASP 65 Ca 0.05 0.69 0.03 0.00 -0.52 0.00 0.00 52.55 52.80 1a03 s ASP 65 Cb -0.02 0.67 0.62 0.00 -1.46 0.00 0.00 42.92 42.74 1a03 s ASP 65 CO 0.86 -0.46 1.89 -0.61 0.52 0.00 0.00 175.17 177.37 1a03 h GLN 66 N 3.83 0.89 -5.04 4.34 -0.00 -1.95 -3.32 115.11 113.86 1a03 h GLN 66 Ca -0.28 -0.05 -0.68 0.00 -0.00 0.00 0.00 58.65 57.64 1a03 h GLN 66 Cb 1.16 -0.20 -0.17 0.00 0.00 0.00 0.00 27.48 28.26 1a03 h GLN 66 CO 0.32 0.59 0.15 -1.21 0.00 0.00 0.00 178.83 178.68 1a03 s GLU 67 N -5.84 3.13 0.12 1.69 2.02 -1.26 -0.21 118.70 118.34 1a03 s GLU 67 Ca -0.11 -0.90 -0.10 0.00 0.02 0.00 0.00 54.97 53.88 1a03 s GLU 67 Cb 0.21 -4.13 -0.06 0.00 0.10 0.00 0.00 34.13 30.24 1a03 s GLU 67 CO 0.80 -1.35 0.45 0.14 0.02 0.00 0.00 175.26 175.31 1a03 s VAL 68 N 2.88 5.03 0.46 2.63 -7.23 0.10 -4.90 120.40 119.37 1a03 s VAL 68 Ca 0.17 0.49 -0.05 0.00 -1.81 0.00 0.00 61.98 60.78 1a03 s VAL 68 Cb -0.19 -3.66 -0.04 0.00 0.56 0.00 0.00 36.38 33.05 1a03 s VAL 68 CO 0.11 0.21 0.76 0.21 -0.31 0.00 0.00 175.10 176.09 1a03 s ASN 69 N -1.89 6.29 0.32 4.85 2.47 -1.26 -0.47 114.94 125.25 1a03 s ASN 69 Ca 0.37 0.90 0.10 0.00 0.42 0.00 0.00 52.86 54.65 1a03 s ASN 69 Cb -0.14 -2.24 0.96 0.00 -1.45 0.00 0.00 41.25 38.39 1a03 s ASN 69 CO 0.19 -0.53 1.65 0.15 -3.72 0.00 0.00 177.10 174.84 1a03 h PHE 70 N 0.38 0.71 -0.90 0.43 3.57 -1.94 0.33 116.94 119.50 1a03 h PHE 70 Ca -0.47 0.04 0.12 0.00 3.53 0.00 0.00 57.97 61.20 1a03 h PHE 70 Cb 1.20 -0.15 -0.09 0.00 2.79 0.00 0.00 35.95 39.71 1a03 h PHE 70 CO 0.58 -0.21 0.53 0.37 -2.23 0.00 0.00 178.31 177.35 1a03 h GLN 71 N 0.26 0.79 -0.51 1.11 5.75 -1.97 0.14 115.11 120.68 1a03 h GLN 71 Ca 0.68 -0.05 -0.03 0.00 -0.15 0.00 0.00 58.65 59.10 1a03 h GLN 71 Cb 1.50 -0.18 -0.02 0.00 1.07 0.00 0.00 27.48 29.85 1a03 h GLN 71 CO -0.64 0.52 0.19 0.93 -2.65 0.00 0.00 178.83 177.18 1a03 h GLU 72 N 0.81 0.77 -0.34 1.69 4.39 -0.68 0.15 114.58 121.37 1a03 h GLU 72 Ca 0.46 -0.15 0.02 0.00 0.34 0.00 0.00 59.36 60.03 1a03 h GLU 72 Cb 0.53 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.03 1a03 h GLU 72 CO -0.29 0.69 0.19 -0.92 -1.16 0.00 0.00 179.01 177.52 1a03 h TYR 73 N 0.69 0.36 -0.37 4.33 3.20 -1.01 0.16 116.97 124.33 1a03 h TYR 73 Ca 0.17 0.01 0.03 0.00 3.14 0.00 0.00 58.73 62.08 1a03 h TYR 73 Cb 0.22 -0.11 -0.03 0.00 1.54 0.00 0.00 36.73 38.35 1a03 h TYR 73 CO 0.01 0.21 0.18 0.82 -1.64 0.00 0.00 178.16 177.74 1a03 h ILE 74 N 0.39 0.97 -0.92 1.81 1.08 -0.38 0.23 117.51 120.71 1a03 h ILE 74 Ca 0.14 -0.13 0.01 0.00 -0.39 0.00 0.00 64.86 64.49 1a03 h ILE 74 Cb 0.01 0.57 -0.05 0.00 -3.07 0.00 0.00 36.82 34.29 1a03 h ILE 74 CO -0.07 0.07 0.60 0.74 -0.69 0.00 0.00 178.15 178.80 1a03 h THR 75 N 0.37 1.22 -0.83 -0.27 2.02 -0.32 0.41 112.91 115.52 1a03 h THR 75 Ca 0.16 -0.42 -0.00 0.00 0.77 0.00 0.00 66.41 66.92 1a03 h THR 75 Cb 0.07 -0.11 -0.04 0.00 -1.74 0.00 0.00 68.15 66.33 1a03 h THR 75 CO -0.11 0.22 0.51 0.15 0.37 0.00 0.00 175.52 176.66 1a03 h PHE 76 N 1.23 1.08 -0.25 3.16 3.57 0.06 0.11 116.94 125.90 1a03 h PHE 76 Ca 0.34 0.00 0.05 0.00 3.53 0.00 0.00 57.97 61.90 1a03 h PHE 76 Cb -0.12 -0.36 -0.05 0.00 2.79 0.00 0.00 35.95 38.21 1a03 h PHE 76 CO -0.01 0.71 -0.08 1.25 -2.23 0.00 0.00 178.31 177.96 1a03 h LEU 77 N 1.13 -0.28 -0.17 0.59 6.46 0.66 0.16 115.31 123.86 1a03 h LEU 77 Ca 0.30 0.08 0.05 0.00 -0.12 0.00 0.00 57.88 58.19 1a03 h LEU 77 Cb -0.06 0.17 -0.07 0.00 -0.73 0.00 0.00 40.66 39.97 1a03 h LEU 77 CO -0.06 -0.10 -0.40 1.23 -0.62 0.00 0.00 178.44 178.49 1a03 h GLY 78 N -0.02 -0.63 0.58 3.75 0.00 -0.16 0.11 103.07 106.69 1a03 h GLY 78 Ca 0.12 0.50 0.01 0.00 0.00 0.00 0.00 47.33 47.97 1a03 h GLY 78 CO -0.27 -0.22 -0.27 0.00 0.00 0.00 0.00 176.54 175.78 1a03 h ALA 79 N 0.22 -0.50 -0.51 3.60 0.00 -0.27 0.11 119.26 121.90 1a03 h ALA 79 Ca 0.09 -0.06 0.09 0.00 0.00 0.00 0.00 54.91 55.04 1a03 h ALA 79 Cb 0.61 0.43 -0.08 0.00 0.00 0.00 0.00 17.79 18.75 1a03 h ALA 79 CO -0.42 -0.83 0.05 1.25 0.00 0.00 0.00 179.25 179.31 1a03 h LEU 80 N -0.52 -0.11 -0.06 0.00 5.85 -0.48 0.74 115.31 120.74 1a03 h LEU 80 Ca 0.02 0.11 0.01 0.00 0.84 0.00 0.00 57.88 58.85 1a03 h LEU 80 Cb 0.52 0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.71 1a03 h LEU 80 CO -0.12 -0.03 -0.00 0.00 -0.34 0.00 0.00 178.44 177.95 1a03 h ALA 81 N 1.43 0.05 0.00 1.25 0.00 -0.49 -2.81 119.26 118.68 1a03 h ALA 81 Ca 0.26 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 1a03 h ALA 81 Cb 0.37 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 1a03 h ALA 81 CO -0.38 -0.48 -0.05 0.52 0.00 0.00 0.00 179.25 178.86 1a03 h MET 82 N 0.02 0.00 -0.95 0.00 2.86 0.59 0.18 114.93 117.63 1a03 h MET 82 Ca 0.03 0.00 0.19 0.00 -2.06 0.00 0.00 59.70 57.85 1a03 h MET 82 Cb 0.03 0.00 -0.08 0.00 0.06 0.00 0.00 31.60 31.61 1a03 h MET 82 CO -0.05 0.05 0.60 0.82 1.06 0.00 0.00 176.91 179.40 1a03 h ILE 83 N 0.00 0.72 -0.48 -1.22 2.04 -0.64 0.89 117.51 118.83 1a03 h ILE 83 Ca -0.00 -0.21 -0.18 0.00 1.00 0.00 0.00 64.86 65.47 1a03 h ILE 83 Cb 0.12 0.06 -0.11 0.00 -0.74 0.00 0.00 36.82 36.15 1a03 h ILE 83 CO 0.01 0.11 0.23 -1.22 0.00 0.00 0.00 178.15 177.28 1a03 n TYR 84 N -4.61 1.56 -0.33 1.37 4.01 0.61 -4.57 117.16 115.20 1a03 n TYR 84 Ca 0.20 -0.95 0.23 0.00 -0.16 0.00 0.00 57.90 57.22 1a03 n TYR 84 Cb 0.60 -0.53 0.46 0.00 -0.31 0.00 0.00 39.34 39.56 1a03 n TYR 84 CO 0.00 0.00 0.00 -2.95 -0.46 0.00 0.00 176.86 173.45 1a03 h ASN 85 N 1.24 0.52 -0.38 7.72 7.08 -0.83 0.18 115.58 131.11 1a03 h ASN 85 Ca 0.23 0.18 0.06 0.00 -3.08 0.00 0.00 56.30 53.69 1a03 h ASN 85 Cb 1.81 0.13 -0.05 0.00 -2.08 0.00 0.00 38.32 38.12 1a03 h ASN 85 CO 0.50 -0.10 0.09 -0.33 -2.08 0.00 0.00 177.43 175.51 1a03 h GLU 86 N 0.36 0.22 -0.04 4.14 5.08 -1.84 0.91 114.58 123.40 1a03 h GLU 86 Ca 0.72 -0.01 -0.11 0.00 -1.00 0.00 0.00 59.36 58.95 1a03 h GLU 86 Cb 1.60 -0.05 0.01 0.00 0.50 0.00 0.00 28.75 30.80 1a03 h GLU 86 CO -0.59 0.14 -0.40 0.00 -1.00 0.00 0.00 179.01 177.16 1a03 h ALA 87 N 1.28 0.11 -0.30 3.43 0.00 -1.02 0.18 119.26 122.93 1a03 h ALA 87 Ca 0.18 -0.49 0.06 0.00 0.00 0.00 0.00 54.91 54.66 1a03 h ALA 87 Cb 0.20 0.01 -0.08 0.00 0.00 0.00 0.00 17.79 17.92 1a03 h ALA 87 CO -0.23 0.24 -0.43 1.25 0.00 0.00 0.00 179.25 180.08 1a03 h LEU 88 N -0.17 -1.39 0.57 0.00 6.46 -0.80 -2.79 115.31 117.18 1a03 h LEU 88 Ca -0.04 0.20 -0.03 0.00 -0.12 0.00 0.00 57.88 57.90 1a03 h LEU 88 Cb 1.09 0.59 0.01 0.00 -0.73 0.00 0.00 40.66 41.61 1a03 h LEU 88 CO 0.08 -0.39 -0.27 0.50 -0.62 0.00 0.00 178.44 177.74 1a03 h LYS 89 N -0.39 -0.74 0.00 1.25 3.64 -0.87 -3.51 116.57 115.95 1a03 h LYS 89 Ca 0.11 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.54 1a03 h LYS 89 Cb 0.60 0.17 0.00 0.00 -0.41 0.00 0.00 32.23 32.59 1a03 h LYS 89 CO -0.51 -0.49 0.00 0.41 -2.27 0.00 0.00 179.45 176.59