#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 0.13 -3.59 3.04 0.00 -1.26 -4.36 120.51 114.47 1a03 n ALA 2 Ca 0.00 0.25 -0.06 0.00 0.00 0.00 0.00 53.44 53.64 1a03 n ALA 2 Cb 0.00 -2.27 -0.02 0.00 0.00 0.00 0.00 19.45 17.16 1a03 n ALA 2 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1a03 s SER 3 N 4.81 -0.26 0.24 0.00 1.04 -1.26 -4.96 113.70 113.31 1a03 s SER 3 Ca 1.04 -0.11 -0.05 0.00 0.48 0.00 0.00 55.95 57.31 1a03 s SER 3 Cb -1.09 0.35 0.43 0.00 0.10 0.00 0.00 66.02 65.81 1a03 s SER 3 CO 0.62 -0.60 1.72 -0.65 0.98 0.00 0.00 173.24 175.32 1a03 h PRO 4 N 2.00 0.40 0.22 4.02 0.11 -1.98 0.17 132.00 136.93 1a03 h PRO 4 Ca -0.21 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.87 1a03 h PRO 4 Cb 1.22 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 32.21 1a03 h PRO 4 CO 0.28 0.26 -0.41 -0.07 -0.21 0.00 0.00 178.00 177.85 1a03 h LEU 5 N 0.41 -1.19 -1.54 2.35 3.38 -1.96 0.91 115.31 117.68 1a03 h LEU 5 Ca 0.40 0.11 -0.01 0.00 0.09 0.00 0.00 57.88 58.47 1a03 h LEU 5 Cb 0.60 0.42 -0.02 0.00 0.09 0.00 0.00 40.66 41.75 1a03 h LEU 5 CO -0.40 -0.48 0.20 -0.78 0.09 0.00 0.00 178.44 177.07 1a03 h ASP 6 N -0.68 0.45 -0.58 -0.43 3.58 -1.63 0.62 116.42 117.74 1a03 h ASP 6 Ca -0.02 -0.03 -0.02 0.00 0.42 0.00 0.00 57.03 57.38 1a03 h ASP 6 Cb 0.64 -0.11 -0.03 0.00 1.72 0.00 0.00 39.33 41.55 1a03 h ASP 6 CO -0.15 0.37 0.31 -0.61 -2.88 0.00 0.00 179.24 176.27 1a03 h GLN 7 N 0.52 0.83 -0.07 0.28 -0.00 -0.42 0.18 115.11 116.42 1a03 h GLN 7 Ca 0.14 -0.11 -0.00 0.00 -0.00 0.00 0.00 58.65 58.67 1a03 h GLN 7 Cb 0.02 -0.16 -0.00 0.00 0.00 0.00 0.00 27.48 27.34 1a03 h GLN 7 CO -0.02 0.65 0.03 0.00 0.00 0.00 0.00 178.83 179.48 1a03 h ALA 8 N 1.14 0.09 -0.21 3.38 0.00 0.13 0.56 119.26 124.35 1a03 h ALA 8 Ca 0.20 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 55.08 1a03 h ALA 8 Cb 0.07 -0.03 -0.07 0.00 0.00 0.00 0.00 17.79 17.76 1a03 h ALA 8 CO -0.03 -0.32 -0.34 0.82 0.00 0.00 0.00 179.25 179.38 1a03 h ILE 9 N -0.04 0.25 -0.63 0.00 1.08 -0.91 -1.24 117.51 116.02 1a03 h ILE 9 Ca 0.02 0.00 0.12 0.00 -0.39 0.00 0.00 64.86 64.62 1a03 h ILE 9 Cb 0.17 0.25 -0.12 0.00 -3.07 0.00 0.00 36.82 34.04 1a03 h ILE 9 CO -0.00 0.00 -0.20 1.23 -0.69 0.00 0.00 178.15 178.49 1a03 h GLY 10 N -0.37 0.35 0.87 5.37 0.00 -0.24 0.20 103.07 109.26 1a03 h GLY 10 Ca 0.11 0.26 -0.03 0.00 0.00 0.00 0.00 47.33 47.68 1a03 h GLY 10 CO -0.41 -0.24 -0.26 -2.00 0.00 0.00 0.00 176.54 173.62 1a03 h LEU 11 N -0.04 -0.61 -0.08 3.11 6.46 -0.35 0.21 115.31 124.01 1a03 h LEU 11 Ca 0.30 -0.03 0.02 0.00 -0.12 0.00 0.00 57.88 58.04 1a03 h LEU 11 Cb 0.49 0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 40.57 1a03 h LEU 11 CO -0.67 -0.34 -0.03 -0.07 -0.62 0.00 0.00 178.44 176.71 1a03 h LEU 12 N -0.86 -0.09 -0.83 2.25 3.38 -0.78 0.04 115.31 118.42 1a03 h LEU 12 Ca -0.07 0.03 -0.11 0.00 0.09 0.00 0.00 57.88 57.81 1a03 h LEU 12 Cb 0.61 0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.40 1a03 h LEU 12 CO 0.12 -0.03 -0.34 -0.29 0.09 0.00 0.00 178.44 177.99 1a03 h ILE 13 N -0.01 1.29 -0.04 1.22 2.10 -0.67 -1.61 117.51 119.80 1a03 h ILE 13 Ca 0.04 -1.44 0.00 0.00 1.08 0.00 0.00 64.86 64.54 1a03 h ILE 13 Cb 0.07 1.49 -0.00 0.00 -1.09 0.00 0.00 36.82 37.29 1a03 h ILE 13 CO -0.09 0.45 0.01 1.23 -1.08 0.00 0.00 178.15 178.67 1a03 h GLY 14 N 1.07 0.04 0.27 8.18 0.00 -0.10 0.27 103.07 112.81 1a03 h GLY 14 Ca 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 47.33 47.42 1a03 h GLY 14 CO 0.06 0.01 -0.24 -2.22 0.00 0.00 0.00 176.54 174.15 1a03 h ILE 15 N 0.03 0.42 -0.36 2.60 2.04 -0.75 -0.24 117.51 121.24 1a03 h ILE 15 Ca 0.01 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.89 1a03 h ILE 15 Cb 0.01 0.42 -0.03 0.00 -0.74 0.00 0.00 36.82 36.48 1a03 h ILE 15 CO -0.02 0.00 0.20 0.15 0.00 0.00 0.00 178.15 178.48 1a03 h PHE 16 N -0.29 0.37 -0.84 1.37 3.57 -0.98 -2.04 116.94 118.11 1a03 h PHE 16 Ca 0.11 0.01 0.16 0.00 3.53 0.00 0.00 57.97 61.78 1a03 h PHE 16 Cb 0.45 -0.12 -0.10 0.00 2.79 0.00 0.00 35.95 38.98 1a03 h PHE 16 CO -0.35 0.21 0.40 1.25 -2.23 0.00 0.00 178.31 177.59 1a03 h HIS 17 N 0.41 0.69 0.11 0.41 2.76 -0.11 0.13 115.15 119.55 1a03 h HIS 17 Ca 0.15 0.04 -0.00 0.00 -2.20 0.00 0.00 60.37 58.35 1a03 h HIS 17 Cb 0.03 -0.18 -0.00 0.00 1.55 0.00 0.00 27.41 28.80 1a03 h HIS 17 CO -0.08 0.12 -0.08 -0.22 -1.30 0.00 0.00 177.93 176.37 1a03 h LYS 18 N 0.55 -0.19 -0.40 5.26 3.64 -0.29 0.28 116.57 125.42 1a03 h LYS 18 Ca 0.47 0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.84 1a03 h LYS 18 Cb 0.71 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.55 1a03 h LYS 18 CO -0.40 -0.13 0.19 1.88 -2.27 0.00 0.00 179.45 178.73 1a03 h TYR 19 N -0.20 0.58 -0.91 1.91 0.05 -1.34 -1.00 116.97 116.06 1a03 h TYR 19 Ca -0.01 -0.03 0.16 0.00 0.05 0.00 0.00 58.73 58.90 1a03 h TYR 19 Cb 0.17 -0.18 -0.10 0.00 1.01 0.00 0.00 36.73 37.63 1a03 h TYR 19 CO -0.09 0.48 0.51 0.77 -1.05 0.00 0.00 178.16 178.78 1a03 h SER 20 N 0.51 0.64 0.28 3.88 0.02 -0.52 0.16 113.55 118.52 1a03 h SER 20 Ca 0.14 0.09 -0.01 0.00 -0.84 0.00 0.00 61.79 61.16 1a03 h SER 20 Cb 0.12 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 62.64 1a03 h SER 20 CO -0.02 0.26 -0.13 1.23 -1.14 0.00 0.00 176.83 177.03 1a03 h GLY 21 N 0.70 -0.39 1.21 -3.77 0.00 -0.07 0.13 103.07 100.88 1a03 h GLY 21 Ca 0.50 0.14 0.02 0.00 0.00 0.00 0.00 47.33 48.00 1a03 h GLY 21 CO -0.36 -0.14 0.49 0.50 0.00 0.00 0.00 176.54 177.03 1a03 h LYS 22 N -0.51 0.91 0.72 4.80 1.57 -0.25 -2.05 116.57 121.76 1a03 h LYS 22 Ca -0.04 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 58.65 1a03 h LYS 22 Cb 0.38 -0.21 0.01 0.00 0.08 0.00 0.00 32.23 32.49 1a03 h LYS 22 CO 0.06 0.61 -0.34 0.93 -0.57 0.00 0.00 179.45 180.13 1a03 h GLU 23 N 0.94 -0.93 0.00 3.15 4.39 -0.67 -3.46 114.58 118.00 1a03 h GLU 23 Ca 0.28 0.06 0.00 0.00 0.34 0.00 0.00 59.36 60.05 1a03 h GLU 23 Cb -0.02 0.21 0.00 0.00 -0.10 0.00 0.00 28.75 28.84 1a03 h GLU 23 CO -0.07 -0.60 0.00 0.41 -1.16 0.00 0.00 179.01 177.59 1a03 n GLY 24 N -1.25 1.21 2.11 -3.84 0.00 0.03 -4.52 105.19 98.92 1a03 n GLY 24 Ca -0.14 0.06 -0.20 0.00 0.00 0.00 0.00 46.02 45.74 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 2.56 6.28 0.00 1.61 2.03 -1.26 -4.59 116.55 123.18 1a03 n ASP 25 Ca 0.00 -2.54 0.00 0.00 0.52 0.00 0.00 54.79 52.77 1a03 n ASP 25 Cb 0.00 -1.45 0.00 0.00 -0.72 0.00 0.00 41.12 38.95 1a03 n ASP 25 CO 0.00 0.00 0.00 2.29 -1.92 0.00 0.00 177.20 177.57 1a03 n LYS 26 N 2.73 0.00 -2.62 -0.67 2.85 -1.26 -5.05 118.16 114.14 1a03 n LYS 26 Ca 0.53 0.00 -0.20 0.00 -1.05 0.00 0.00 58.31 57.59 1a03 n LYS 26 Cb 0.71 0.00 0.01 0.00 -0.65 0.00 0.00 35.03 35.10 1a03 n LYS 26 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1a03 n HIS 27 N -1.69 2.50 -3.87 5.58 8.25 -1.26 -4.63 115.22 120.10 1a03 n HIS 27 Ca 0.00 -3.11 -0.11 0.00 -0.26 0.00 0.00 57.72 54.24 1a03 n HIS 27 Cb 0.00 -0.24 -0.09 0.00 1.12 0.00 0.00 29.99 30.78 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 -4.44 0.10 0.27 1.59 -4.23 -1.26 -4.66 115.64 103.01 1a03 s THR 28 Ca 0.40 -0.81 -0.08 0.00 -1.18 0.00 0.00 61.69 60.03 1a03 s THR 28 Cb 0.41 -0.67 -0.06 0.00 1.34 0.00 0.00 72.50 73.52 1a03 s THR 28 CO -0.10 -0.44 0.57 -0.76 -0.54 0.00 0.00 174.62 173.35 1a03 s LEU 29 N -1.72 4.09 0.27 4.79 1.02 0.76 -4.81 118.68 123.07 1a03 s LEU 29 Ca -0.10 0.86 -0.04 0.00 0.02 0.00 0.00 54.13 54.87 1a03 s LEU 29 Cb -0.04 -3.66 -0.02 0.00 0.02 0.00 0.00 46.19 42.49 1a03 s LEU 29 CO -0.01 -0.16 0.35 -0.44 0.02 0.00 0.00 176.35 176.11 1a03 s SER 30 N -2.76 0.42 0.19 2.29 0.01 -1.26 -0.64 113.70 111.96 1a03 s SER 30 Ca 0.46 -1.30 -0.13 0.00 1.31 0.00 0.00 55.95 56.29 1a03 s SER 30 Cb -0.11 0.54 0.20 0.00 0.21 0.00 0.00 66.02 66.87 1a03 s SER 30 CO 0.26 -1.08 1.24 0.29 0.41 0.00 0.00 173.24 174.35 1a03 n LYS 31 N -0.42 -0.18 -0.30 12.44 4.01 -1.26 0.11 118.16 132.56 1a03 n LYS 31 Ca 0.01 1.23 0.01 0.00 -0.51 0.00 0.00 58.31 59.04 1a03 n LYS 31 Cb 0.63 -1.82 0.07 0.00 -0.51 0.00 0.00 35.03 33.40 1a03 n LYS 31 CO 0.00 0.00 0.00 -0.22 -1.11 0.00 0.00 177.40 176.07 1a03 h LYS 32 N 0.00 -0.03 -0.04 1.97 3.64 -1.98 0.48 116.57 120.60 1a03 h LYS 32 Ca 0.28 0.00 -0.13 0.00 -1.27 0.00 0.00 60.65 59.54 1a03 h LYS 32 Cb 0.48 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.30 1a03 h LYS 32 CO -0.79 -0.02 -0.55 0.93 -2.27 0.00 0.00 179.45 176.75 1a03 h GLU 33 N -0.04 0.13 -0.28 1.90 4.39 -0.73 0.05 114.58 120.01 1a03 h GLU 33 Ca 0.36 -0.08 -0.01 0.00 0.34 0.00 0.00 59.36 59.97 1a03 h GLU 33 Cb 0.60 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.25 1a03 h GLU 33 CO -0.86 0.64 0.12 -0.07 -1.16 0.00 0.00 179.01 177.68 1a03 h LEU 34 N 0.10 0.37 -0.27 1.33 3.38 -0.43 0.15 115.31 119.95 1a03 h LEU 34 Ca -0.00 -0.15 0.04 0.00 0.09 0.00 0.00 57.88 57.86 1a03 h LEU 34 Cb 1.00 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 41.61 1a03 h LEU 34 CO 0.08 0.42 0.03 0.11 0.09 0.00 0.00 178.44 179.16 1a03 h LYS 35 N 0.30 0.11 -0.32 1.13 1.79 -0.45 0.11 116.57 119.24 1a03 h LYS 35 Ca 0.09 -0.01 0.06 0.00 -2.18 0.00 0.00 60.65 58.62 1a03 h LYS 35 Cb 0.15 -0.03 -0.06 0.00 -1.58 0.00 0.00 32.23 30.72 1a03 h LYS 35 CO -0.01 0.08 -0.09 0.93 -1.08 0.00 0.00 179.45 179.28 1a03 h GLU 36 N 0.12 -0.01 0.18 3.15 4.39 -0.83 0.46 114.58 122.04 1a03 h GLU 36 Ca 0.12 0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.83 1a03 h GLU 36 Cb 0.15 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.78 1a03 h GLU 36 CO -0.19 -0.01 -0.22 1.25 -1.16 0.00 0.00 179.01 178.69 1a03 h LEU 37 N -0.01 -0.59 -0.60 1.33 6.46 0.02 0.11 115.31 122.03 1a03 h LEU 37 Ca 0.16 0.06 0.11 0.00 -0.12 0.00 0.00 57.88 58.09 1a03 h LEU 37 Cb 0.25 0.21 -0.08 0.00 -0.73 0.00 0.00 40.66 40.30 1a03 h LEU 37 CO -0.34 -0.32 0.15 0.40 -0.62 0.00 0.00 178.44 177.72 1a03 h ILE 38 N -0.45 0.66 0.40 4.05 1.08 -0.56 0.15 117.51 122.85 1a03 h ILE 38 Ca 0.01 -0.10 -0.02 0.00 -0.39 0.00 0.00 64.86 64.36 1a03 h ILE 38 Cb 0.44 0.35 0.00 0.00 -3.07 0.00 0.00 36.82 34.54 1a03 h ILE 38 CO -0.08 0.05 -0.19 -0.61 -0.69 0.00 0.00 178.15 176.64 1a03 h GLN 39 N 0.28 -0.51 -0.48 2.37 -0.00 -0.43 0.91 115.11 117.25 1a03 h GLN 39 Ca 0.31 0.04 -0.02 0.00 -0.00 0.00 0.00 58.65 58.98 1a03 h GLN 39 Cb 0.46 0.12 -0.02 0.00 0.00 0.00 0.00 27.48 28.03 1a03 h GLN 39 CO -0.39 -0.33 0.21 0.87 0.00 0.00 0.00 178.83 179.20 1a03 h LYS 40 N -0.55 0.71 0.00 1.69 1.57 -0.24 -1.16 116.57 118.58 1a03 h LYS 40 Ca -0.05 -0.12 0.00 0.00 -1.87 0.00 0.00 60.65 58.61 1a03 h LYS 40 Cb 0.42 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.61 1a03 h LYS 40 CO 0.09 0.61 0.00 -1.91 -0.57 0.00 0.00 179.45 177.67 1a03 n GLU 41 N -4.60 0.10 -3.63 3.15 4.07 0.48 -4.92 120.64 115.29 1a03 n GLU 41 Ca 0.01 0.29 -0.24 0.00 -0.06 0.00 0.00 57.16 57.17 1a03 n GLU 41 Cb 0.13 -1.67 0.07 0.00 -0.06 0.00 0.00 31.44 29.91 1a03 n GLU 41 CO 0.00 0.00 0.00 1.28 -0.06 0.00 0.00 177.13 178.35 1a03 n LEU 42 N -1.86 -3.34 -0.34 4.31 4.77 0.27 -4.55 117.00 116.26 1a03 n LEU 42 Ca 0.03 -0.61 0.05 0.00 -0.03 0.00 0.00 56.01 55.45 1a03 n LEU 42 Cb 0.23 -2.95 0.13 0.00 -2.33 0.00 0.00 43.42 38.50 1a03 n LEU 42 CO 0.19 0.56 0.67 0.74 -1.33 0.00 0.00 177.39 178.22 1a03 h THR 43 N -2.42 0.06 -0.67 -5.08 2.02 -1.70 0.34 112.91 105.46 1a03 h THR 43 Ca -0.58 0.00 0.11 0.00 0.77 0.00 0.00 66.41 66.71 1a03 h THR 43 Cb 1.37 0.06 -0.04 0.00 -1.74 0.00 0.00 68.15 67.79 1a03 h THR 43 CO 0.57 0.00 0.45 0.16 0.37 0.00 0.00 175.52 177.07 1a03 h ILE 44 N -0.00 0.88 0.00 3.11 3.07 -1.89 0.51 117.51 123.18 1a03 h ILE 44 Ca 0.45 -0.16 -0.24 0.00 1.55 0.00 0.00 64.86 66.46 1a03 h ILE 44 Cb 0.69 0.37 -0.04 0.00 -0.27 0.00 0.00 36.82 37.57 1a03 h ILE 44 CO -0.97 0.09 -1.31 0.61 -1.05 0.00 0.00 178.15 175.52 1a03 n GLY 45 N -1.51 -0.83 0.18 0.16 0.00 0.96 -4.60 105.19 99.55 1a03 n GLY 45 Ca 0.12 0.11 -0.14 0.00 0.00 0.00 0.00 46.02 46.11 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 -1.00 -0.30 0.00 1.61 4.64 -0.75 -3.46 113.55 114.29 1a03 h SER 46 Ca -0.36 -0.16 0.00 0.00 -0.47 0.00 0.00 61.79 60.80 1a03 h SER 46 Cb 1.31 0.08 0.00 0.00 -0.31 0.00 0.00 62.40 63.48 1a03 h SER 46 CO -0.22 0.01 0.00 0.29 -0.87 0.00 0.00 176.83 176.04 1a03 n LYS 47 N -5.13 0.00 -1.62 4.77 5.02 0.16 -4.83 118.16 116.52 1a03 n LYS 47 Ca -0.09 0.00 -0.37 0.00 -2.02 0.00 0.00 58.31 55.82 1a03 n LYS 47 Cb 0.24 0.00 0.06 0.00 -0.02 0.00 0.00 35.03 35.30 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 4.01 0.00 -0.35 4.77 -1.26 -0.70 117.00 123.47 1a03 n LEU 48 Ca 0.00 0.79 0.00 0.00 -0.03 0.00 0.00 56.01 56.77 1a03 n LEU 48 Cb 0.00 -1.41 0.00 0.00 -2.33 0.00 0.00 43.42 39.68 1a03 n LEU 48 CO 0.00 -1.79 0.00 0.00 -1.33 0.00 0.00 177.39 174.27 1a03 n GLN 49 N -1.21 0.00 -0.11 3.23 6.02 -1.26 -4.54 117.38 119.51 1a03 n GLN 49 Ca 0.14 0.00 -0.06 0.00 -0.01 0.00 0.00 57.00 57.08 1a03 n GLN 49 Cb 0.48 0.00 0.01 0.00 1.02 0.00 0.00 30.24 31.75 1a03 n GLN 49 CO 0.00 0.00 0.00 -0.44 -1.01 0.00 0.00 177.06 175.61 1a03 h ASP 50 N 0.00 -0.63 -0.88 1.08 5.19 -1.87 0.43 116.42 119.75 1a03 h ASP 50 Ca 0.00 0.15 0.15 0.00 -0.62 0.00 0.00 57.03 56.71 1a03 h ASP 50 Cb 0.00 0.34 -0.07 0.00 0.18 0.00 0.00 39.33 39.79 1a03 h ASP 50 CO 0.00 -0.22 0.57 0.00 -3.12 0.00 0.00 179.24 176.47 1a03 h ALA 51 N 1.15 1.92 -0.10 3.45 0.00 -1.15 0.34 119.26 124.86 1a03 h ALA 51 Ca 0.19 0.02 -0.16 0.00 0.00 0.00 0.00 54.91 54.96 1a03 h ALA 51 Cb 0.41 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.11 1a03 h ALA 51 CO -0.46 -0.16 -0.55 0.93 0.00 0.00 0.00 179.25 179.01 1a03 h GLU 52 N 0.62 0.54 -0.38 0.00 3.07 -1.29 -3.34 114.58 113.81 1a03 h GLU 52 Ca 0.44 -0.45 -0.04 0.00 -0.50 0.00 0.00 59.36 58.81 1a03 h GLU 52 Cb 0.80 0.10 -0.02 0.00 -0.84 0.00 0.00 28.75 28.79 1a03 h GLU 52 CO -0.20 1.08 0.07 0.97 -1.40 0.00 0.00 179.01 179.53 1a03 h ILE 53 N 0.14 1.18 -1.01 3.13 6.09 0.34 -1.34 117.51 126.05 1a03 h ILE 53 Ca -0.04 -0.68 0.30 0.00 -1.37 0.00 0.00 64.86 63.08 1a03 h ILE 53 Cb 1.20 0.83 -0.14 0.00 0.47 0.00 0.00 36.82 39.17 1a03 h ILE 53 CO 0.11 0.24 0.58 0.58 -3.07 0.00 0.00 178.15 176.60 1a03 h VAL 54 N 0.55 0.36 -0.50 2.19 2.07 -0.89 0.29 116.25 120.32 1a03 h VAL 54 Ca 0.12 -0.13 -0.04 0.00 0.82 0.00 0.00 66.70 67.47 1a03 h VAL 54 Cb 0.25 -0.06 -0.02 0.00 -1.52 0.00 0.00 31.29 29.94 1a03 h VAL 54 CO 0.00 0.07 0.15 0.50 0.02 0.00 0.00 177.57 178.31 1a03 h LYS 55 N 0.39 0.79 -0.36 1.57 3.64 -1.43 0.18 116.57 121.35 1a03 h LYS 55 Ca 0.71 -0.18 -0.08 0.00 -1.27 0.00 0.00 60.65 59.83 1a03 h LYS 55 Cb 1.57 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 33.27 1a03 h LYS 55 CO -0.57 0.74 -0.10 -0.07 -2.27 0.00 0.00 179.45 177.19 1a03 h LEU 56 N 0.69 0.71 -0.68 5.20 3.38 -0.64 0.25 115.31 124.21 1a03 h LEU 56 Ca 0.16 -0.37 0.01 0.00 0.09 0.00 0.00 57.88 57.77 1a03 h LEU 56 Cb 0.29 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 40.81 1a03 h LEU 56 CO -0.00 0.92 0.45 0.24 0.09 0.00 0.00 178.44 180.13 1a03 h MET 57 N 0.49 0.89 -0.28 1.13 2.86 -0.65 0.10 114.93 119.47 1a03 h MET 57 Ca 0.09 -0.05 0.04 0.00 -2.06 0.00 0.00 59.70 57.72 1a03 h MET 57 Cb 0.61 -0.20 -0.04 0.00 0.06 0.00 0.00 31.60 32.03 1a03 h MET 57 CO 0.04 0.59 0.03 0.22 1.06 0.00 0.00 176.91 178.84 1a03 h ASP 58 N 0.91 -0.05 -0.58 1.22 3.58 -0.25 0.26 116.42 121.52 1a03 h ASP 58 Ca 0.25 0.05 0.05 0.00 0.42 0.00 0.00 57.03 57.81 1a03 h ASP 58 Cb -0.09 0.09 -0.05 0.00 1.72 0.00 0.00 39.33 41.00 1a03 h ASP 58 CO -0.06 0.01 0.31 -0.78 -2.88 0.00 0.00 179.24 175.84 1a03 h ASP 59 N 0.12 0.46 -0.45 2.28 3.58 -0.26 -0.47 116.42 121.69 1a03 h ASP 59 Ca 0.13 0.03 0.06 0.00 0.42 0.00 0.00 57.03 57.67 1a03 h ASP 59 Cb 0.16 -0.06 -0.05 0.00 1.72 0.00 0.00 39.33 41.10 1a03 h ASP 59 CO -0.20 0.31 0.15 0.25 -2.88 0.00 0.00 179.24 176.87 1a03 h LEU 60 N 0.59 0.15 -2.26 2.28 5.85 -0.29 -2.83 115.31 118.80 1a03 h LEU 60 Ca 0.25 0.05 -0.03 0.00 0.84 0.00 0.00 57.88 59.00 1a03 h LEU 60 Cb 0.15 0.04 -0.02 0.00 0.37 0.00 0.00 40.66 41.20 1a03 h LEU 60 CO -0.16 0.12 0.04 0.47 -0.34 0.00 0.00 178.44 178.56 1a03 n ASP 61 N -5.02 3.19 0.22 1.25 8.00 0.87 -4.59 116.55 120.48 1a03 n ASP 61 Ca 0.04 -2.46 0.18 0.00 0.71 0.00 0.00 54.79 53.25 1a03 n ASP 61 Cb 0.17 -0.59 0.83 0.00 -0.02 0.00 0.00 41.12 41.51 1a03 n ASP 61 CO 0.00 0.00 0.00 0.08 -0.39 0.00 0.00 177.20 176.89 1a03 h ARG 62 N 1.66 0.00 -1.99 -1.24 0.11 -0.86 0.49 114.38 112.55 1a03 h ARG 62 Ca 0.04 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.12 1a03 h ARG 62 Cb 1.26 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.34 1a03 h ARG 62 CO 0.26 0.00 0.00 0.27 0.10 0.00 0.00 179.97 180.60 1a03 n ASN 63 N -3.43 2.66 -4.16 0.08 0.23 -1.26 -4.69 115.26 104.67 1a03 n ASN 63 Ca 0.02 -1.69 -0.36 0.00 -0.53 0.00 0.00 54.58 52.02 1a03 n ASN 63 Cb 0.42 -0.56 -0.04 0.00 -2.08 0.00 0.00 39.78 37.52 1a03 n ASN 63 CO 0.00 0.00 0.00 0.29 -0.93 0.00 0.00 177.26 176.62 1a03 n LYS 64 N 1.72 -2.35 -3.96 -3.83 4.76 -0.71 -0.67 118.16 113.12 1a03 n LYS 64 Ca 0.00 0.28 -0.32 0.00 -2.87 0.00 0.00 58.31 55.40 1a03 n LYS 64 Cb 0.25 -4.96 -0.03 0.00 -1.84 0.00 0.00 35.03 28.45 1a03 n LYS 64 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1a03 n ASP 65 N -2.49 -2.89 0.02 4.39 2.03 0.08 -4.89 116.55 112.80 1a03 n ASP 65 Ca 0.08 -0.80 -0.01 0.00 0.52 0.00 0.00 54.79 54.58 1a03 n ASP 65 Cb 0.48 -2.41 -0.00 0.00 -0.72 0.00 0.00 41.12 38.47 1a03 n ASP 65 CO 0.00 0.00 0.00 1.56 -1.92 0.00 0.00 177.20 176.84 1a03 h GLN 66 N -1.10 -0.05 -3.16 -0.67 1.08 -1.18 -3.39 115.11 106.64 1a03 h GLN 66 Ca -0.51 0.00 -0.54 0.00 -1.45 0.00 0.00 58.65 56.16 1a03 h GLN 66 Cb 1.33 0.01 -0.40 0.00 -0.05 0.00 0.00 27.48 28.37 1a03 h GLN 66 CO 0.69 -0.03 -0.77 -1.21 -0.95 0.00 0.00 178.83 176.56 1a03 s GLU 67 N -1.82 0.40 -0.73 1.46 8.01 -1.26 -4.83 118.70 119.93 1a03 s GLU 67 Ca -0.01 -0.63 -0.20 0.00 0.01 0.00 0.00 54.97 54.14 1a03 s GLU 67 Cb 0.00 -1.62 0.10 0.00 -4.31 0.00 0.00 34.13 28.30 1a03 s GLU 67 CO 0.02 -0.92 0.95 0.08 0.01 0.00 0.00 175.26 175.41 1a03 s VAL 68 N 1.92 4.57 0.45 2.63 1.01 0.19 -4.92 120.40 126.26 1a03 s VAL 68 Ca 0.07 -0.89 -0.04 0.00 0.00 0.00 0.00 61.98 61.11 1a03 s VAL 68 Cb -0.17 -4.67 -0.04 0.00 0.00 0.00 0.00 36.38 31.51 1a03 s VAL 68 CO -0.26 -1.39 0.74 0.21 0.00 0.00 0.00 175.10 174.39 1a03 s ASN 69 N 3.63 6.27 0.37 3.32 3.84 -1.26 -0.17 114.94 130.94 1a03 s ASN 69 Ca 0.23 0.84 0.14 0.00 0.21 0.00 0.00 52.86 54.28 1a03 s ASN 69 Cb -0.15 -2.21 0.99 0.00 -0.55 0.00 0.00 41.25 39.34 1a03 s ASN 69 CO 0.03 -0.52 1.78 0.15 -2.79 0.00 0.00 177.10 175.75 1a03 h PHE 70 N 0.34 0.77 -0.40 0.43 3.57 -1.94 0.42 116.94 120.14 1a03 h PHE 70 Ca -0.47 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.13 1a03 h PHE 70 Cb 1.21 -0.23 -0.07 0.00 2.79 0.00 0.00 35.95 39.65 1a03 h PHE 70 CO 0.57 0.11 -0.06 0.37 -2.23 0.00 0.00 178.31 177.08 1a03 h GLN 71 N 0.50 0.04 -0.37 1.11 -0.00 -1.99 0.77 115.11 115.17 1a03 h GLN 71 Ca 0.58 -0.00 0.01 0.00 -0.00 0.00 0.00 58.65 59.23 1a03 h GLN 71 Cb 1.29 -0.01 -0.02 0.00 0.00 0.00 0.00 27.48 28.74 1a03 h GLN 71 CO -0.32 0.03 0.24 0.93 0.00 0.00 0.00 178.83 179.71 1a03 h GLU 72 N 0.04 0.48 -0.09 1.69 4.39 -0.58 0.40 114.58 120.91 1a03 h GLU 72 Ca 0.19 -0.03 0.04 0.00 0.34 0.00 0.00 59.36 59.91 1a03 h GLU 72 Cb 0.29 -0.11 -0.05 0.00 -0.10 0.00 0.00 28.75 28.78 1a03 h GLU 72 CO -0.38 0.32 -0.25 -0.92 -1.16 0.00 0.00 179.01 176.62 1a03 h TYR 73 N 0.49 -0.66 0.39 4.33 3.20 -0.49 0.19 116.97 124.42 1a03 h TYR 73 Ca 0.14 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 62.02 1a03 h TYR 73 Cb -0.04 0.30 0.00 0.00 1.54 0.00 0.00 36.73 38.54 1a03 h TYR 73 CO -0.06 -0.33 -0.19 0.82 -1.64 0.00 0.00 178.16 176.77 1a03 h ILE 74 N -0.33 0.62 -0.90 1.81 1.08 -0.63 0.03 117.51 119.18 1a03 h ILE 74 Ca 0.09 -0.25 0.04 0.00 -0.39 0.00 0.00 64.86 64.35 1a03 h ILE 74 Cb 0.46 0.75 -0.06 0.00 -3.07 0.00 0.00 36.82 34.91 1a03 h ILE 74 CO -0.28 0.05 0.58 0.71 -0.69 0.00 0.00 178.15 178.51 1a03 h THR 75 N -0.67 1.12 -0.34 -0.27 1.35 -0.83 0.58 112.91 113.86 1a03 h THR 75 Ca -0.05 -0.38 0.06 0.00 -0.55 0.00 0.00 66.41 65.49 1a03 h THR 75 Cb 0.48 -0.07 -0.06 0.00 -1.73 0.00 0.00 68.15 66.77 1a03 h THR 75 CO 0.09 0.20 -0.00 0.15 -0.25 0.00 0.00 175.52 175.70 1a03 h PHE 76 N 1.10 -0.03 -0.19 4.73 3.57 -0.53 0.14 116.94 125.74 1a03 h PHE 76 Ca 0.37 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.93 1a03 h PHE 76 Cb 0.05 0.06 -0.04 0.00 2.79 0.00 0.00 35.95 38.82 1a03 h PHE 76 CO -0.02 -0.07 -0.06 1.25 -2.23 0.00 0.00 178.31 177.19 1a03 h LEU 77 N 0.09 -0.21 -0.20 0.59 6.46 0.75 0.13 115.31 122.92 1a03 h LEU 77 Ca 0.17 0.06 0.05 0.00 -0.12 0.00 0.00 57.88 58.04 1a03 h LEU 77 Cb 0.23 0.13 -0.07 0.00 -0.73 0.00 0.00 40.66 40.22 1a03 h LEU 77 CO -0.28 -0.08 -0.37 1.23 -0.62 0.00 0.00 178.44 178.32 1a03 h GLY 78 N -0.02 -0.51 0.68 3.75 0.00 -0.47 0.93 103.07 107.42 1a03 h GLY 78 Ca 0.09 0.46 0.02 0.00 0.00 0.00 0.00 47.33 47.90 1a03 h GLY 78 CO -0.20 -0.22 -0.11 0.00 0.00 0.00 0.00 176.54 176.01 1a03 h ALA 79 N 0.38 -0.09 -0.62 3.60 0.00 -0.21 0.45 119.26 122.77 1a03 h ALA 79 Ca 0.11 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1a03 h ALA 79 Cb 0.58 0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.54 1a03 h ALA 79 CO -0.42 -0.59 0.40 1.25 0.00 0.00 0.00 179.25 179.89 1a03 h LEU 80 N -0.17 0.72 -0.46 0.00 5.85 -0.47 0.15 115.31 120.93 1a03 h LEU 80 Ca 0.05 -0.03 0.01 0.00 0.84 0.00 0.00 57.88 58.76 1a03 h LEU 80 Cb 0.24 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.06 1a03 h LEU 80 CO -0.14 0.53 0.29 0.00 -0.34 0.00 0.00 178.44 178.78 1a03 h ALA 81 N 1.22 0.58 -0.61 1.25 0.00 -0.50 0.15 119.26 121.36 1a03 h ALA 81 Ca 0.23 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.11 1a03 h ALA 81 Cb -0.08 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.52 1a03 h ALA 81 CO -0.05 -0.01 0.37 0.52 0.00 0.00 0.00 179.25 180.08 1a03 h MET 82 N 0.58 0.83 -0.79 0.00 2.86 -0.26 -2.04 114.93 116.11 1a03 h MET 82 Ca 0.18 -0.07 0.05 0.00 -2.06 0.00 0.00 59.70 57.79 1a03 h MET 82 Cb -0.02 -0.17 -0.05 0.00 0.06 0.00 0.00 31.60 31.41 1a03 h MET 82 CO -0.06 0.59 0.49 0.82 1.06 0.00 0.00 176.91 179.81 1a03 h ILE 83 N 0.83 1.07 0.00 -1.22 2.04 -0.31 -2.09 117.51 117.83 1a03 h ILE 83 Ca 0.22 -0.32 -0.19 0.00 1.00 0.00 0.00 64.86 65.57 1a03 h ILE 83 Cb -0.02 0.06 -0.03 0.00 -0.74 0.00 0.00 36.82 36.09 1a03 h ILE 83 CO -0.04 0.17 0.53 -1.22 0.00 0.00 0.00 178.15 177.58 1a03 n TYR 84 N -4.64 0.32 -0.14 1.37 4.01 0.50 -4.62 117.16 113.97 1a03 n TYR 84 Ca 0.10 -1.22 0.10 0.00 -0.16 0.00 0.00 57.90 56.72 1a03 n TYR 84 Cb 0.13 -1.31 0.43 0.00 -0.31 0.00 0.00 39.34 38.28 1a03 n TYR 84 CO 0.00 0.00 0.00 -0.97 -0.46 0.00 0.00 176.86 175.43 1a03 h ASN 85 N 4.47 0.52 -0.73 7.72 -1.24 -1.43 0.11 115.58 125.00 1a03 h ASN 85 Ca 0.22 0.01 0.14 0.00 0.71 0.00 0.00 56.30 57.37 1a03 h ASN 85 Cb 0.82 -0.10 -0.10 0.00 0.73 0.00 0.00 38.32 39.68 1a03 h ASN 85 CO 0.57 0.32 0.26 -0.33 -1.29 0.00 0.00 177.43 176.95 1a03 h GLU 86 N 0.58 0.38 -0.01 6.67 5.08 -1.84 0.39 114.58 125.83 1a03 h GLU 86 Ca 0.31 -0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.61 1a03 h GLU 86 Cb 0.44 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.61 1a03 h GLU 86 CO -0.10 0.25 -0.12 0.00 -1.00 0.00 0.00 179.01 178.04 1a03 h ALA 87 N 1.54 0.03 0.39 3.43 0.00 -1.18 -2.44 119.26 121.04 1a03 h ALA 87 Ca 0.40 -0.40 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1a03 h ALA 87 Cb 0.61 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1a03 h ALA 87 CO -0.41 -0.03 -0.19 1.25 0.00 0.00 0.00 179.25 179.87 1a03 h LEU 88 N -0.56 -0.45 -5.12 0.00 5.85 -0.76 -3.41 115.31 110.87 1a03 h LEU 88 Ca -0.01 -0.08 -0.26 0.00 0.84 0.00 0.00 57.88 58.37 1a03 h LEU 88 Cb 0.83 0.12 -0.17 0.00 0.37 0.00 0.00 40.66 41.80 1a03 h LEU 88 CO 0.02 -0.18 -0.56 1.17 -0.34 0.00 0.00 178.44 178.56 1a03 n LYS 89 N -5.24 0.79 0.00 1.25 0.00 0.13 -5.08 118.16 110.01 1a03 n LYS 89 Ca -0.11 -1.92 0.16 0.00 0.00 0.00 0.00 58.31 56.44 1a03 n LYS 89 Cb 0.27 -1.41 0.88 0.00 0.00 0.00 0.00 35.03 34.77 1a03 n LYS 89 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81