#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 0.00 3.04 0.00 -1.26 -4.37 120.51 117.92 1a03 n ALA 2 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1a03 n ALA 2 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1a03 n ALA 2 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1a03 n SER 3 N 0.00 0.00 -3.27 0.00 7.64 -1.26 -2.76 113.62 113.98 1a03 n SER 3 Ca 0.00 0.00 -0.31 0.00 1.01 0.00 0.00 58.87 59.57 1a03 n SER 3 Cb 0.00 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.18 1a03 n SER 3 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 1a03 n PRO 4 N 0.00 2.76 -0.13 1.43 -0.04 -1.26 -4.74 135.00 133.02 1a03 n PRO 4 Ca 0.00 -1.82 -0.12 0.00 -0.04 0.00 0.00 63.50 61.52 1a03 n PRO 4 Cb 0.00 -2.64 -0.09 0.00 -0.04 0.00 0.00 33.50 30.73 1a03 n PRO 4 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 1a03 h LEU 5 N 8.03 -1.68 -0.53 1.53 3.38 -1.72 -0.34 115.31 123.99 1a03 h LEU 5 Ca 0.65 0.22 0.01 0.00 0.09 0.00 0.00 57.88 58.85 1a03 h LEU 5 Cb 0.24 0.69 -0.03 0.00 0.09 0.00 0.00 40.66 41.66 1a03 h LEU 5 CO 1.62 -0.35 0.35 -0.78 0.09 0.00 0.00 178.44 179.37 1a03 h ASP 6 N -0.34 0.60 -0.44 -0.43 3.58 -1.89 0.16 116.42 117.65 1a03 h ASP 6 Ca 0.07 -0.02 -0.02 0.00 0.42 0.00 0.00 57.03 57.48 1a03 h ASP 6 Cb 0.52 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 41.40 1a03 h ASP 6 CO -0.54 0.44 0.21 -0.61 -2.88 0.00 0.00 179.24 175.85 1a03 h GLN 7 N 0.71 0.64 0.19 0.28 5.75 -1.86 0.28 115.11 121.11 1a03 h GLN 7 Ca 0.19 -0.10 -0.01 0.00 -0.15 0.00 0.00 58.65 58.59 1a03 h GLN 7 Cb -0.08 -0.11 0.00 0.00 1.07 0.00 0.00 27.48 28.36 1a03 h GLN 7 CO -0.04 0.56 -0.09 0.00 -2.65 0.00 0.00 178.83 176.60 1a03 h ALA 8 N 1.05 -0.26 -0.23 3.38 0.00 -0.18 0.85 119.26 123.87 1a03 h ALA 8 Ca 0.15 -0.22 0.06 0.00 0.00 0.00 0.00 54.91 54.90 1a03 h ALA 8 Cb 0.13 0.10 -0.06 0.00 0.00 0.00 0.00 17.79 17.96 1a03 h ALA 8 CO -0.02 -0.35 -0.20 0.82 0.00 0.00 0.00 179.25 179.50 1a03 h ILE 9 N -0.84 0.46 -0.60 0.00 1.08 -0.82 -1.32 117.51 115.46 1a03 h ILE 9 Ca -0.03 0.00 0.12 0.00 -0.39 0.00 0.00 64.86 64.56 1a03 h ILE 9 Cb 0.52 0.46 -0.12 0.00 -3.07 0.00 0.00 36.82 34.61 1a03 h ILE 9 CO 0.04 0.00 -0.23 1.23 -0.69 0.00 0.00 178.15 178.50 1a03 h GLY 10 N -0.21 0.22 1.00 5.37 0.00 -0.29 0.18 103.07 109.33 1a03 h GLY 10 Ca 0.13 0.30 -0.02 0.00 0.00 0.00 0.00 47.33 47.74 1a03 h GLY 10 CO -0.35 -0.23 -0.20 -2.00 0.00 0.00 0.00 176.54 173.75 1a03 h LEU 11 N -0.08 -0.48 0.30 3.11 7.12 -0.42 0.29 115.31 125.15 1a03 h LEU 11 Ca 0.27 0.02 -0.01 0.00 0.13 0.00 0.00 57.88 58.29 1a03 h LEU 11 Cb 0.51 0.13 0.00 0.00 -0.53 0.00 0.00 40.66 40.77 1a03 h LEU 11 CO -0.66 -0.34 -0.15 0.25 -0.13 0.00 0.00 178.44 177.42 1a03 h LEU 12 N -0.56 -0.35 -0.28 2.25 7.12 -0.36 0.09 115.31 123.22 1a03 h LEU 12 Ca -0.06 -0.01 0.06 0.00 0.13 0.00 0.00 57.88 58.01 1a03 h LEU 12 Cb 0.43 0.09 -0.06 0.00 -0.53 0.00 0.00 40.66 40.59 1a03 h LEU 12 CO 0.09 -0.23 -0.11 0.40 -0.13 0.00 0.00 178.44 178.46 1a03 h ILE 13 N -0.44 0.62 -0.52 4.05 5.03 -0.75 -0.95 117.51 124.56 1a03 h ILE 13 Ca -0.04 0.00 0.08 0.00 -0.12 0.00 0.00 64.86 64.78 1a03 h ILE 13 Cb 0.33 0.62 -0.10 0.00 -3.03 0.00 0.00 36.82 34.65 1a03 h ILE 13 CO 0.07 0.00 -0.44 1.23 -0.68 0.00 0.00 178.15 178.33 1a03 h GLY 14 N -0.06 -0.53 0.76 5.37 0.00 0.49 0.21 103.07 109.30 1a03 h GLY 14 Ca 0.14 0.57 -0.00 0.00 0.00 0.00 0.00 47.33 48.05 1a03 h GLY 14 CO -0.33 -0.16 0.00 1.19 0.00 0.00 0.00 176.54 177.24 1a03 h ILE 15 N -0.27 1.19 -0.63 2.60 2.10 -0.85 -3.26 117.51 118.39 1a03 h ILE 15 Ca 0.16 -0.56 0.03 0.00 1.08 0.00 0.00 64.86 65.57 1a03 h ILE 15 Cb 0.57 1.57 -0.04 0.00 -1.09 0.00 0.00 36.82 37.83 1a03 h ILE 15 CO -0.65 0.15 0.38 0.15 -1.08 0.00 0.00 178.15 177.10 1a03 h PHE 16 N -0.24 0.71 -0.97 2.19 3.04 -0.29 -0.80 116.94 120.59 1a03 h PHE 16 Ca 0.00 0.02 0.28 0.00 3.98 0.00 0.00 57.97 62.25 1a03 h PHE 16 Cb 0.24 -0.23 -0.04 0.00 2.56 0.00 0.00 35.95 38.48 1a03 h PHE 16 CO 0.01 0.39 0.70 1.25 -2.02 0.00 0.00 178.31 178.64 1a03 h HIS 17 N 0.74 0.01 -0.20 0.41 2.76 -0.67 0.13 115.15 118.33 1a03 h HIS 17 Ca 0.26 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.43 1a03 h HIS 17 Cb 0.06 -0.00 -0.01 0.00 1.55 0.00 0.00 27.41 29.01 1a03 h HIS 17 CO -0.06 0.00 0.13 0.87 -1.30 0.00 0.00 177.93 177.57 1a03 h LYS 18 N 0.00 0.26 -0.04 5.26 1.79 -1.18 0.19 116.57 122.86 1a03 h LYS 18 Ca 0.46 -0.02 -0.00 0.00 -2.18 0.00 0.00 60.65 58.91 1a03 h LYS 18 Cb 1.85 -0.06 -0.00 0.00 -1.58 0.00 0.00 32.23 32.44 1a03 h LYS 18 CO -0.01 0.20 0.02 1.88 -1.08 0.00 0.00 179.45 180.46 1a03 h TYR 19 N 0.25 0.05 -0.54 -1.35 0.05 -0.85 -0.17 116.97 114.42 1a03 h TYR 19 Ca 0.07 -0.00 0.11 0.00 0.05 0.00 0.00 58.73 58.96 1a03 h TYR 19 Cb -0.00 -0.02 -0.11 0.00 1.01 0.00 0.00 36.73 37.61 1a03 h TYR 19 CO -0.06 0.10 -0.19 0.77 -1.05 0.00 0.00 178.16 177.73 1a03 h SER 20 N -0.01 -0.69 -0.22 3.88 0.02 -1.31 -0.90 113.55 114.32 1a03 h SER 20 Ca 0.01 0.18 0.05 0.00 -0.84 0.00 0.00 61.79 61.20 1a03 h SER 20 Cb 0.06 0.40 -0.07 0.00 0.14 0.00 0.00 62.40 62.93 1a03 h SER 20 CO -0.00 -0.23 -0.42 1.23 -1.14 0.00 0.00 176.83 176.27 1a03 h GLY 21 N -0.06 -0.65 -5.20 -3.77 0.00 0.18 -0.44 103.07 93.13 1a03 h GLY 21 Ca 0.25 0.53 -0.61 0.00 0.00 0.00 0.00 47.33 47.50 1a03 h GLY 21 CO -0.59 -0.21 3.52 0.58 0.00 0.00 0.00 176.54 179.84 1a03 n LYS 22 N -5.43 3.25 -2.06 4.80 2.85 -0.15 -4.61 118.16 116.81 1a03 n LYS 22 Ca -0.03 -2.06 -0.18 0.00 -1.05 0.00 0.00 58.31 54.99 1a03 n LYS 22 Cb 0.36 -2.76 -0.03 0.00 -0.65 0.00 0.00 35.03 31.94 1a03 n LYS 22 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 1a03 n GLU 23 N 3.96 -1.37 -0.90 -1.58 1.02 -0.85 -4.83 120.64 116.10 1a03 n GLU 23 Ca 0.69 0.96 -0.10 0.00 -0.02 0.00 0.00 57.16 58.70 1a03 n GLU 23 Cb 0.22 -5.38 -0.14 0.00 -0.02 0.00 0.00 31.44 26.12 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 -0.93 2.87 5.16 0.62 0.00 -0.23 -4.79 105.19 107.89 1a03 n GLY 24 Ca -0.20 -0.99 0.00 0.00 0.00 0.00 0.00 46.02 44.83 1a03 n GLY 24 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1a03 n ASP 25 N 2.35 0.00 0.09 1.61 2.03 -1.26 -0.85 116.55 120.52 1a03 n ASP 25 Ca 0.35 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.66 1a03 n ASP 25 Cb 0.83 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.23 1a03 n ASP 25 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1a03 n LYS 26 N 0.00 0.00 -2.93 -0.67 5.02 -1.26 -4.97 118.16 113.35 1a03 n LYS 26 Ca 0.00 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.16 1a03 n LYS 26 Cb 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 35.03 35.05 1a03 n LYS 26 CO 0.00 0.00 0.00 -2.39 -0.52 0.00 0.00 177.40 174.49 1a03 n HIS 27 N -2.97 -1.59 -4.29 2.13 1.44 -1.06 -4.69 115.22 104.19 1a03 n HIS 27 Ca 0.00 -2.84 -0.15 0.00 -2.01 0.00 0.00 57.72 52.72 1a03 n HIS 27 Cb 0.00 0.76 -0.10 0.00 0.12 0.00 0.00 29.99 30.77 1a03 n HIS 27 CO 0.00 0.00 0.00 0.95 -2.81 0.00 0.00 176.34 174.48 1a03 s THR 28 N -0.85 0.41 -0.24 0.61 -4.23 -0.03 -0.70 115.64 110.62 1a03 s THR 28 Ca 0.30 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 58.82 1a03 s THR 28 Cb 0.31 -2.60 0.04 0.00 1.34 0.00 0.00 72.50 71.59 1a03 s THR 28 CO -0.07 0.00 -0.12 -0.76 -0.54 0.00 0.00 174.62 173.13 1a03 s LEU 29 N -3.28 3.04 0.48 4.79 1.43 0.97 -4.39 118.68 121.72 1a03 s LEU 29 Ca 0.38 -1.08 0.00 0.00 -1.03 0.00 0.00 54.13 52.40 1a03 s LEU 29 Cb 0.08 -1.56 0.00 0.00 0.03 0.00 0.00 46.19 44.74 1a03 s LEU 29 CO 0.13 -0.13 0.70 -0.44 0.23 0.00 0.00 176.35 176.85 1a03 s SER 30 N 1.20 5.71 0.14 2.29 0.01 -1.26 -0.59 113.70 121.20 1a03 s SER 30 Ca -0.03 0.25 -0.08 0.00 1.31 0.00 0.00 55.95 57.40 1a03 s SER 30 Cb -0.17 -1.41 0.18 0.00 0.21 0.00 0.00 66.02 64.82 1a03 s SER 30 CO -0.07 -0.80 0.84 1.17 0.41 0.00 0.00 173.24 174.79 1a03 n LYS 31 N -2.15 -0.10 0.04 12.44 4.81 0.77 -0.48 118.16 133.49 1a03 n LYS 31 Ca 0.03 0.84 -0.13 0.00 -0.87 0.00 0.00 58.31 58.18 1a03 n LYS 31 Cb 0.58 -1.25 -0.08 0.00 0.02 0.00 0.00 35.03 34.30 1a03 n LYS 31 CO 0.00 0.00 0.00 0.87 1.17 0.00 0.00 177.40 179.44 1a03 h LYS 32 N 0.00 -0.05 -0.51 1.64 1.57 -1.94 0.18 116.57 117.45 1a03 h LYS 32 Ca 0.22 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.96 1a03 h LYS 32 Cb 0.35 0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.65 1a03 h LYS 32 CO -0.55 0.14 0.16 0.93 -0.57 0.00 0.00 179.45 179.56 1a03 h GLU 33 N -0.24 0.80 -0.12 3.15 3.07 -1.10 0.21 114.58 120.36 1a03 h GLU 33 Ca -0.01 -0.18 0.02 0.00 -0.50 0.00 0.00 59.36 58.70 1a03 h GLU 33 Cb 0.22 -0.11 -0.02 0.00 -0.84 0.00 0.00 28.75 27.99 1a03 h GLU 33 CO 0.01 0.75 -0.01 1.25 -1.40 0.00 0.00 179.01 179.60 1a03 h LEU 34 N 0.70 -0.07 -0.34 1.33 5.85 -0.81 0.59 115.31 122.57 1a03 h LEU 34 Ca 0.16 0.03 0.06 0.00 0.84 0.00 0.00 57.88 58.98 1a03 h LEU 34 Cb 0.28 0.06 -0.06 0.00 0.37 0.00 0.00 40.66 41.31 1a03 h LEU 34 CO -0.00 -0.02 -0.03 0.50 -0.34 0.00 0.00 178.44 178.55 1a03 h LYS 35 N 0.02 0.06 -0.04 1.25 3.11 -0.38 0.84 116.57 121.43 1a03 h LYS 35 Ca 0.05 -0.00 0.04 0.00 -2.81 0.00 0.00 60.65 57.93 1a03 h LYS 35 Cb 0.07 -0.01 -0.05 0.00 -1.00 0.00 0.00 32.23 31.24 1a03 h LYS 35 CO -0.10 0.04 -0.23 1.49 -2.81 0.00 0.00 179.45 177.84 1a03 h GLU 36 N 0.06 -0.32 0.27 1.90 4.81 -0.44 0.20 114.58 121.05 1a03 h GLU 36 Ca 0.16 0.02 0.01 0.00 -0.13 0.00 0.00 59.36 59.42 1a03 h GLU 36 Cb 0.23 0.07 -0.03 0.00 0.63 0.00 0.00 28.75 29.65 1a03 h GLU 36 CO -0.30 -0.22 -0.39 1.25 -0.73 0.00 0.00 179.01 178.63 1a03 h LEU 37 N -0.34 -1.09 -0.37 1.64 5.85 -0.36 -0.12 115.31 120.52 1a03 h LEU 37 Ca 0.07 0.11 0.04 0.00 0.84 0.00 0.00 57.88 58.94 1a03 h LEU 37 Cb 0.44 0.39 -0.04 0.00 0.37 0.00 0.00 40.66 41.82 1a03 h LEU 37 CO -0.24 -0.50 0.13 0.40 -0.34 0.00 0.00 178.44 177.90 1a03 h ILE 38 N -0.72 0.90 -0.24 4.05 5.03 -0.69 0.65 117.51 126.49 1a03 h ILE 38 Ca -0.01 -0.10 0.05 0.00 -0.12 0.00 0.00 64.86 64.69 1a03 h ILE 38 Cb 0.68 0.58 -0.05 0.00 -3.03 0.00 0.00 36.82 35.00 1a03 h ILE 38 CO -0.14 0.05 -0.10 -0.61 -0.68 0.00 0.00 178.15 176.68 1a03 h GLN 39 N 0.29 -0.06 -0.54 2.37 4.15 -0.33 0.42 115.11 121.41 1a03 h GLN 39 Ca 0.17 0.00 0.01 0.00 0.77 0.00 0.00 58.65 59.61 1a03 h GLN 39 Cb 0.14 0.01 -0.03 0.00 0.21 0.00 0.00 27.48 27.81 1a03 h GLN 39 CO -0.17 -0.04 0.34 -0.22 -1.93 0.00 0.00 178.83 176.82 1a03 h LYS 40 N -0.06 0.67 -0.08 1.69 3.64 -0.49 -1.68 116.57 120.26 1a03 h LYS 40 Ca 0.12 -0.04 -0.04 0.00 -1.27 0.00 0.00 60.65 59.43 1a03 h LYS 40 Cb 0.25 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 31.91 1a03 h LYS 40 CO -0.28 0.45 -0.12 0.93 -2.27 0.00 0.00 179.45 178.16 1a03 h GLU 41 N 0.70 0.12 -2.14 1.90 5.08 -0.16 -2.97 114.58 117.10 1a03 h GLU 41 Ca 0.21 -0.02 -0.16 0.00 -1.00 0.00 0.00 59.36 58.38 1a03 h GLU 41 Cb -0.04 -0.02 -0.06 0.00 0.50 0.00 0.00 28.75 29.13 1a03 h GLU 41 CO -0.06 0.25 -0.26 1.28 -1.00 0.00 0.00 179.01 179.22 1a03 n LEU 42 N -4.33 4.50 0.00 1.33 4.77 0.14 -4.23 117.00 119.18 1a03 n LEU 42 Ca -0.01 -2.80 0.14 0.00 -0.03 0.00 0.00 56.01 53.31 1a03 n LEU 42 Cb 0.23 -1.22 0.83 0.00 -2.33 0.00 0.00 43.42 40.93 1a03 n LEU 42 CO 0.37 1.38 1.00 0.35 -1.33 0.00 0.00 177.39 179.17 1a03 n THR 43 N 2.57 0.01 0.00 -5.08 -2.24 -1.13 -4.94 114.28 103.47 1a03 n THR 43 Ca 0.37 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 62.15 1a03 n THR 43 Cb 0.79 -0.56 0.00 0.00 -2.10 0.00 0.00 70.33 68.46 1a03 n THR 43 CO 0.00 0.00 0.00 -0.38 -0.57 0.00 0.00 175.07 174.12 1a03 n ILE 44 N -1.01 0.00 0.00 2.28 2.08 -1.26 -4.86 119.36 116.58 1a03 n ILE 44 Ca 0.21 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.52 1a03 n ILE 44 Cb 0.10 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 38.99 1a03 n ILE 44 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1a03 n GLY 45 N 0.00 0.28 0.26 7.39 0.00 -1.26 -0.32 105.19 111.54 1a03 n GLY 45 Ca 0.00 0.17 0.16 0.00 0.00 0.00 0.00 46.02 46.35 1a03 n GLY 45 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1a03 h SER 46 N 0.00 0.00 0.00 1.61 4.64 -1.99 -3.47 113.55 114.35 1a03 h SER 46 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1a03 h SER 46 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1a03 h SER 46 CO 0.00 0.00 0.00 1.17 -0.87 0.00 0.00 176.83 177.13 1a03 n LYS 47 N -3.01 0.00 -0.34 4.77 4.81 0.56 -4.57 118.16 120.38 1a03 n LYS 47 Ca 0.01 0.00 0.02 0.00 -0.87 0.00 0.00 58.31 57.47 1a03 n LYS 47 Cb 0.32 0.00 0.09 0.00 0.02 0.00 0.00 35.03 35.46 1a03 n LYS 47 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1a03 h LEU 48 N 0.00 -1.11 -1.00 3.14 3.38 -1.91 0.22 115.31 118.03 1a03 h LEU 48 Ca 0.00 0.29 0.22 0.00 0.09 0.00 0.00 57.88 58.48 1a03 h LEU 48 Cb 0.00 0.65 -0.12 0.00 0.09 0.00 0.00 40.66 41.28 1a03 h LEU 48 CO 0.00 -0.30 0.59 0.06 0.09 0.00 0.00 178.44 178.88 1a03 h GLN 49 N -0.01 0.63 0.16 1.13 3.07 -1.83 0.92 115.11 119.17 1a03 h GLN 49 Ca 0.39 -0.04 -0.24 0.00 0.09 0.00 0.00 58.65 58.86 1a03 h GLN 49 Cb 0.64 -0.14 0.02 0.00 0.08 0.00 0.00 27.48 28.08 1a03 h GLN 49 CO -0.95 0.42 -1.07 0.22 0.09 0.00 0.00 178.83 177.53 1a03 h ASP 50 N 0.65 0.54 -0.64 0.06 3.58 -0.90 0.35 116.42 120.07 1a03 h ASP 50 Ca 0.62 -0.93 0.13 0.00 0.42 0.00 0.00 57.03 57.26 1a03 h ASP 50 Cb 1.10 -0.18 -0.10 0.00 1.72 0.00 0.00 39.33 41.87 1a03 h ASP 50 CO -0.44 1.51 0.10 0.00 -2.88 0.00 0.00 179.24 177.53 1a03 h ALA 51 N 0.08 0.74 -0.06 -0.78 0.00 -0.75 0.16 119.26 118.64 1a03 h ALA 51 Ca -0.20 0.16 0.01 0.00 0.00 0.00 0.00 54.91 54.88 1a03 h ALA 51 Cb 1.79 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 19.80 1a03 h ALA 51 CO 0.17 -0.34 0.02 0.93 0.00 0.00 0.00 179.25 180.03 1a03 h GLU 52 N 0.22 0.05 -0.39 0.00 5.08 -0.82 -1.51 114.58 117.21 1a03 h GLU 52 Ca 0.34 -0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.67 1a03 h GLU 52 Cb 0.54 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.76 1a03 h GLU 52 CO -0.46 0.03 0.14 0.82 -1.00 0.00 0.00 179.01 178.54 1a03 h ILE 53 N 0.05 1.20 0.30 3.13 5.03 0.14 0.11 117.51 127.47 1a03 h ILE 53 Ca 0.03 -0.64 0.00 0.00 -0.12 0.00 0.00 64.86 64.13 1a03 h ILE 53 Cb 0.01 0.89 -0.03 0.00 -3.03 0.00 0.00 36.82 34.67 1a03 h ILE 53 CO -0.03 0.23 -0.34 0.58 -0.68 0.00 0.00 178.15 177.91 1a03 h VAL 54 N 0.49 0.29 -0.01 1.67 2.07 -0.75 0.13 116.25 120.14 1a03 h VAL 54 Ca 0.13 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.67 1a03 h VAL 54 Cb 0.21 0.29 -0.03 0.00 -1.52 0.00 0.00 31.29 30.25 1a03 h VAL 54 CO -0.01 0.00 -0.15 0.50 0.02 0.00 0.00 177.57 177.93 1a03 h LYS 55 N -0.68 -0.24 -0.01 1.57 3.64 -1.07 -0.85 116.57 118.93 1a03 h LYS 55 Ca -0.01 0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1a03 h LYS 55 Cb 0.63 0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.51 1a03 h LYS 55 CO -0.09 -0.16 0.00 -0.07 -2.27 0.00 0.00 179.45 176.87 1a03 h LEU 56 N -0.25 0.01 -0.76 5.20 3.38 -0.59 0.40 115.31 122.70 1a03 h LEU 56 Ca 0.05 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 57.81 1a03 h LEU 56 Cb 0.32 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.03 1a03 h LEU 56 CO -0.15 0.21 0.46 0.00 0.09 0.00 0.00 178.44 179.05 1a03 h MET 57 N -0.19 1.04 0.19 1.13 -0.00 -0.71 0.16 114.93 116.55 1a03 h MET 57 Ca 0.00 -0.10 0.01 0.00 -0.00 0.00 0.00 59.70 59.62 1a03 h MET 57 Cb 0.21 -0.22 -0.03 0.00 -0.00 0.00 0.00 31.60 31.57 1a03 h MET 57 CO -0.00 0.74 -0.25 0.22 -0.00 0.00 0.00 176.91 177.61 1a03 h ASP 58 N 1.04 -0.69 -0.29 -0.10 3.58 -0.91 0.12 116.42 119.16 1a03 h ASP 58 Ca 0.27 0.07 0.04 0.00 0.42 0.00 0.00 57.03 57.83 1a03 h ASP 58 Cb -0.03 0.25 -0.04 0.00 1.72 0.00 0.00 39.33 41.23 1a03 h ASP 58 CO -0.05 -0.36 0.07 -0.78 -2.88 0.00 0.00 179.24 175.25 1a03 h ASP 59 N -0.50 0.04 0.40 2.28 3.58 -0.57 -3.24 116.42 118.41 1a03 h ASP 59 Ca 0.01 0.04 -0.22 0.00 0.42 0.00 0.00 57.03 57.28 1a03 h ASP 59 Cb 0.49 0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.59 1a03 h ASP 59 CO -0.09 0.06 -0.95 -0.07 -2.88 0.00 0.00 179.24 175.30 1a03 h LEU 60 N 0.19 0.47 -5.35 2.28 3.38 -0.48 -3.37 115.31 112.42 1a03 h LEU 60 Ca 0.14 -0.39 -0.64 0.00 0.09 0.00 0.00 57.88 57.07 1a03 h LEU 60 Cb 0.13 -0.15 0.01 0.00 0.09 0.00 0.00 40.66 40.75 1a03 h LEU 60 CO -0.17 1.20 3.48 -0.67 0.09 0.00 0.00 178.44 182.37 1a03 n ASP 61 N -3.71 6.89 -3.43 -0.43 2.03 0.41 -4.55 116.55 113.76 1a03 n ASP 61 Ca -0.06 -2.61 -0.35 0.00 0.52 0.00 0.00 54.79 52.29 1a03 n ASP 61 Cb 0.85 -1.51 -0.03 0.00 -0.72 0.00 0.00 41.12 39.71 1a03 n ASP 61 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 1a03 n ARG 62 N 4.40 2.48 -3.38 -0.67 1.74 -1.26 -4.19 116.66 115.78 1a03 n ARG 62 Ca 0.67 -1.96 -0.23 0.00 -0.77 0.00 0.00 57.85 55.56 1a03 n ARG 62 Cb 0.26 -2.82 -0.01 0.00 -1.02 0.00 0.00 32.46 28.88 1a03 n ARG 62 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 1a03 n ASN 63 N 5.24 -3.52 0.05 0.55 6.94 -1.26 -4.87 115.26 118.39 1a03 n ASN 63 Ca 0.55 -0.39 0.12 0.00 -0.02 0.00 0.00 54.58 54.84 1a03 n ASN 63 Cb 0.27 -2.93 0.22 0.00 -2.36 0.00 0.00 39.78 34.98 1a03 n ASN 63 CO 0.00 0.00 0.00 0.29 -1.03 0.00 0.00 177.26 176.52 1a03 n LYS 64 N -3.68 0.22 0.08 -3.83 4.76 -1.26 -4.07 118.16 110.38 1a03 n LYS 64 Ca -0.01 0.07 0.20 0.00 -2.87 0.00 0.00 58.31 55.70 1a03 n LYS 64 Cb 0.54 -1.65 0.61 0.00 -1.84 0.00 0.00 35.03 32.68 1a03 n LYS 64 CO 0.00 0.00 0.00 0.38 -1.37 0.00 0.00 177.40 176.41 1a03 h ASP 65 N 0.00 0.00 0.50 4.39 2.03 -1.88 0.32 116.42 121.78 1a03 h ASP 65 Ca 0.00 0.00 -0.01 0.00 -0.73 0.00 0.00 57.03 56.29 1a03 h ASP 65 Cb 0.69 0.00 -0.02 0.00 -0.83 0.00 0.00 39.33 39.17 1a03 h ASP 65 CO 0.00 0.00 -0.49 1.56 -1.03 0.00 0.00 179.24 179.28 1a03 h GLN 66 N 0.00 -0.95 -2.18 4.15 7.50 -1.86 0.22 115.11 121.99 1a03 h GLN 66 Ca 0.22 0.07 -0.24 0.00 0.50 0.00 0.00 58.65 59.19 1a03 h GLN 66 Cb 1.58 0.22 -0.33 0.00 0.05 0.00 0.00 27.48 29.00 1a03 h GLN 66 CO -0.00 -0.64 -0.56 -1.21 -1.50 0.00 0.00 178.83 174.92 1a03 s GLU 67 N -5.89 0.28 -0.16 1.46 2.02 0.11 -4.17 118.70 112.35 1a03 s GLU 67 Ca -0.18 0.31 -0.18 0.00 0.02 0.00 0.00 54.97 54.95 1a03 s GLU 67 Cb 0.04 -0.80 -0.04 0.00 0.10 0.00 0.00 34.13 33.44 1a03 s GLU 67 CO 0.61 -0.70 0.47 0.08 0.02 0.00 0.00 175.26 175.74 1a03 s VAL 68 N 2.43 5.17 0.29 2.63 1.01 0.24 -4.84 120.40 127.33 1a03 s VAL 68 Ca 0.10 0.90 -0.09 0.00 0.00 0.00 0.00 61.98 62.89 1a03 s VAL 68 Cb -0.15 -3.80 -0.07 0.00 0.00 0.00 0.00 36.38 32.36 1a03 s VAL 68 CO -0.17 0.27 0.61 0.21 0.00 0.00 0.00 175.10 176.02 1a03 s ASN 69 N 0.86 6.57 0.32 3.32 2.47 -1.26 -0.02 114.94 127.19 1a03 s ASN 69 Ca 0.24 0.93 0.07 0.00 0.42 0.00 0.00 52.86 54.52 1a03 s ASN 69 Cb -0.15 -2.23 0.90 0.00 -1.45 0.00 0.00 41.25 38.32 1a03 s ASN 69 CO 0.09 -0.18 1.60 0.15 -3.72 0.00 0.00 177.10 175.04 1a03 h PHE 70 N 2.02 0.32 -0.74 0.43 3.57 -1.26 0.38 116.94 121.65 1a03 h PHE 70 Ca -0.47 0.06 -0.01 0.00 3.53 0.00 0.00 57.97 61.08 1a03 h PHE 70 Cb 1.18 0.02 -0.04 0.00 2.79 0.00 0.00 35.95 39.90 1a03 h PHE 70 CO 0.60 -0.37 0.43 0.37 -2.23 0.00 0.00 178.31 177.11 1a03 h GLN 71 N 0.08 1.01 -0.51 1.11 5.75 -1.93 0.20 115.11 120.82 1a03 h GLN 71 Ca 0.65 -0.10 -0.11 0.00 -0.15 0.00 0.00 58.65 58.94 1a03 h GLN 71 Cb 1.47 -0.21 -0.02 0.00 1.07 0.00 0.00 27.48 29.79 1a03 h GLN 71 CO -0.80 0.72 -0.12 0.93 -2.65 0.00 0.00 178.83 176.92 1a03 h GLU 72 N 1.03 0.99 -0.59 1.69 5.08 -0.70 0.01 114.58 122.08 1a03 h GLU 72 Ca 0.27 -0.38 0.05 0.00 -1.00 0.00 0.00 59.36 58.30 1a03 h GLU 72 Cb -0.01 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.13 1a03 h GLU 72 CO -0.05 1.05 0.31 -0.92 -1.00 0.00 0.00 179.01 178.40 1a03 h TYR 73 N 0.85 0.56 -0.41 4.33 3.20 0.12 0.18 116.97 125.80 1a03 h TYR 73 Ca 0.13 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.97 1a03 h TYR 73 Cb 0.69 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.78 1a03 h TYR 73 CO 0.05 0.26 0.05 0.97 -1.64 0.00 0.00 178.16 177.85 1a03 h ILE 74 N 0.58 1.25 -0.63 1.81 6.09 -0.41 0.19 117.51 126.39 1a03 h ILE 74 Ca 0.26 -0.91 0.02 0.00 -1.37 0.00 0.00 64.86 62.86 1a03 h ILE 74 Cb 0.18 1.05 -0.04 0.00 0.47 0.00 0.00 36.82 38.48 1a03 h ILE 74 CO -0.18 0.31 0.40 0.74 -3.07 0.00 0.00 178.15 176.35 1a03 h THR 75 N 0.53 1.12 -0.58 2.19 2.02 -0.60 0.15 112.91 117.74 1a03 h THR 75 Ca 0.12 -0.28 0.09 0.00 0.77 0.00 0.00 66.41 67.11 1a03 h THR 75 Cb 0.40 0.24 -0.07 0.00 -1.74 0.00 0.00 68.15 66.98 1a03 h THR 75 CO 0.01 0.15 0.21 0.15 0.37 0.00 0.00 175.52 176.40 1a03 h PHE 76 N 0.81 0.36 -0.18 3.16 3.04 -0.38 0.95 116.94 124.70 1a03 h PHE 76 Ca 0.24 0.03 0.03 0.00 3.98 0.00 0.00 57.97 62.25 1a03 h PHE 76 Cb -0.04 -0.07 -0.03 0.00 2.56 0.00 0.00 35.95 38.38 1a03 h PHE 76 CO -0.04 0.09 0.01 1.25 -2.02 0.00 0.00 178.31 177.60 1a03 h LEU 77 N 0.38 -0.04 -0.05 0.59 6.46 0.10 0.10 115.31 122.85 1a03 h LEU 77 Ca 0.29 0.03 0.04 0.00 -0.12 0.00 0.00 57.88 58.12 1a03 h LEU 77 Cb 0.36 0.06 -0.06 0.00 -0.73 0.00 0.00 40.66 40.29 1a03 h LEU 77 CO -0.30 0.00 -0.34 1.23 -0.62 0.00 0.00 178.44 178.41 1a03 h GLY 78 N 0.07 -0.55 0.46 3.75 0.00 -0.04 0.13 103.07 106.88 1a03 h GLY 78 Ca 0.08 0.42 0.02 0.00 0.00 0.00 0.00 47.33 47.85 1a03 h GLY 78 CO -0.13 -0.23 -0.31 0.00 0.00 0.00 0.00 176.54 175.87 1a03 h ALA 79 N 0.25 -0.55 -0.83 3.60 0.00 -0.50 0.22 119.26 121.45 1a03 h ALA 79 Ca 0.07 -0.05 0.12 0.00 0.00 0.00 0.00 54.91 55.05 1a03 h ALA 79 Cb 0.58 0.51 -0.08 0.00 0.00 0.00 0.00 17.79 18.80 1a03 h ALA 79 CO -0.31 -0.86 0.45 1.25 0.00 0.00 0.00 179.25 179.78 1a03 h LEU 80 N -0.55 0.60 0.23 0.00 5.85 -0.47 -0.57 115.31 120.41 1a03 h LEU 80 Ca 0.03 0.07 -0.01 0.00 0.84 0.00 0.00 57.88 58.80 1a03 h LEU 80 Cb 0.57 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.56 1a03 h LEU 80 CO -0.18 0.31 -0.11 0.00 -0.34 0.00 0.00 178.44 178.12 1a03 h ALA 81 N 1.50 -0.57 -0.04 1.25 0.00 -0.48 -3.37 119.26 117.55 1a03 h ALA 81 Ca 0.43 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 55.28 1a03 h ALA 81 Cb 0.50 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 1a03 h ALA 81 CO -0.30 -0.54 0.04 0.00 0.00 0.00 0.00 179.25 178.45 1a03 h MET 82 N -0.56 0.00 -0.86 0.00 -0.00 -0.37 -0.52 114.93 112.62 1a03 h MET 82 Ca -0.03 0.00 0.23 0.00 -0.00 0.00 0.00 59.70 59.90 1a03 h MET 82 Cb 0.24 0.00 -0.05 0.00 -0.00 0.00 0.00 31.60 31.79 1a03 h MET 82 CO 0.05 0.00 0.60 0.97 -0.00 0.00 0.00 176.91 178.53 1a03 h ILE 83 N 0.00 0.62 0.00 -0.10 2.10 -1.27 0.13 117.51 118.99 1a03 h ILE 83 Ca 0.02 -0.05 0.00 0.00 1.08 0.00 0.00 64.86 65.91 1a03 h ILE 83 Cb 0.10 0.45 0.00 0.00 -1.09 0.00 0.00 36.82 36.29 1a03 h ILE 83 CO -0.00 0.03 0.00 -1.22 -1.08 0.00 0.00 178.15 175.88 1a03 n TYR 84 N -4.37 0.00 -0.20 2.19 4.01 -0.21 -4.40 117.16 114.19 1a03 n TYR 84 Ca 0.18 0.00 0.03 0.00 -0.16 0.00 0.00 57.90 57.95 1a03 n TYR 84 Cb 0.83 -0.03 0.07 0.00 -0.31 0.00 0.00 39.34 39.90 1a03 n TYR 84 CO 0.00 0.00 0.00 0.27 -0.46 0.00 0.00 176.86 176.67 1a03 n ASN 85 N -0.18 -0.21 -0.29 7.72 0.23 0.44 -0.41 115.26 122.56 1a03 n ASN 85 Ca 0.00 0.93 0.06 0.00 -0.53 0.00 0.00 54.58 55.04 1a03 n ASN 85 Cb 0.07 -0.27 0.28 0.00 -2.08 0.00 0.00 39.78 37.77 1a03 n ASN 85 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 1a03 h GLU 86 N 0.00 0.91 0.00 -3.83 9.09 -1.87 0.17 114.58 119.05 1a03 h GLU 86 Ca 0.25 -0.05 -0.03 0.00 0.05 0.00 0.00 59.36 59.57 1a03 h GLU 86 Cb 0.39 -0.20 -0.01 0.00 -1.65 0.00 0.00 28.75 27.28 1a03 h GLU 86 CO -0.56 0.60 -0.21 0.00 0.05 0.00 0.00 179.01 178.90 1a03 h ALA 87 N 1.54 0.04 -0.71 1.06 0.00 -1.10 -3.37 119.26 116.72 1a03 h ALA 87 Ca 0.41 -0.51 0.16 0.00 0.00 0.00 0.00 54.91 54.97 1a03 h ALA 87 Cb 0.34 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1a03 h ALA 87 CO -0.17 0.13 0.48 -0.07 0.00 0.00 0.00 179.25 179.62 1a03 h LEU 88 N -1.00 0.27 -0.97 0.00 3.38 -0.70 0.42 115.31 116.71 1a03 h LEU 88 Ca -0.05 0.02 0.30 0.00 0.09 0.00 0.00 57.88 58.24 1a03 h LEU 88 Cb 0.83 -0.04 -0.17 0.00 0.09 0.00 0.00 40.66 41.36 1a03 h LEU 88 CO -0.03 0.14 0.20 0.50 0.09 0.00 0.00 178.44 179.34 1a03 h LYS 89 N 0.28 0.05 0.00 1.13 3.64 -0.83 -3.50 116.57 117.35 1a03 h LYS 89 Ca 0.35 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.72 1a03 h LYS 89 Cb 0.96 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.77 1a03 h LYS 89 CO -0.08 0.03 0.00 0.41 -2.27 0.00 0.00 179.45 177.54