#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 0.08 -3.59 -5.12 0.00 -1.26 -4.41 120.51 106.20 1a03 n ALA 2 Ca 0.00 0.06 -0.04 0.00 0.00 0.00 0.00 53.44 53.46 1a03 n ALA 2 Cb 0.00 -0.77 -0.02 0.00 0.00 0.00 0.00 19.45 18.67 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 2.25 -0.16 0.25 0.00 1.04 -1.26 -4.94 113.70 110.88 1a03 s SER 3 Ca 0.44 -0.05 -0.03 0.00 0.48 0.00 0.00 55.95 56.79 1a03 s SER 3 Cb -0.55 0.21 0.49 0.00 0.10 0.00 0.00 66.02 66.27 1a03 s SER 3 CO 0.24 -0.35 1.73 -0.65 0.98 0.00 0.00 173.24 175.19 1a03 h PRO 4 N 2.00 0.44 0.35 4.02 0.11 -1.98 0.87 132.00 137.81 1a03 h PRO 4 Ca -0.16 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.91 1a03 h PRO 4 Cb 1.19 -0.10 -0.00 0.00 0.11 0.00 0.00 31.00 32.20 1a03 h PRO 4 CO 0.25 0.29 -0.20 -0.07 -0.21 0.00 0.00 178.00 178.06 1a03 h LEU 5 N 0.45 -0.49 -0.72 2.35 3.38 -1.95 0.15 115.31 118.48 1a03 h LEU 5 Ca 0.43 0.03 0.07 0.00 0.09 0.00 0.00 57.88 58.50 1a03 h LEU 5 Cb 0.67 0.14 -0.06 0.00 0.09 0.00 0.00 40.66 41.50 1a03 h LEU 5 CO -0.42 -0.32 0.40 -0.78 0.09 0.00 0.00 178.44 177.41 1a03 h ASP 6 N -0.52 0.58 -0.76 -0.43 3.58 -1.64 0.14 116.42 117.38 1a03 h ASP 6 Ca -0.04 0.04 0.08 0.00 0.42 0.00 0.00 57.03 57.53 1a03 h ASP 6 Cb 0.42 -0.07 -0.07 0.00 1.72 0.00 0.00 39.33 41.33 1a03 h ASP 6 CO 0.05 0.36 0.42 -0.61 -2.88 0.00 0.00 179.24 176.58 1a03 h GLN 7 N 0.71 0.72 -0.34 0.28 -0.00 -0.56 0.19 115.11 116.11 1a03 h GLN 7 Ca 0.34 -0.04 -0.07 0.00 -0.00 0.00 0.00 58.65 58.87 1a03 h GLN 7 Cb 0.26 -0.16 -0.01 0.00 0.00 0.00 0.00 27.48 27.56 1a03 h GLN 7 CO -0.21 0.47 -0.06 0.00 0.00 0.00 0.00 178.83 179.03 1a03 h ALA 8 N 1.41 0.47 -0.43 3.38 0.00 0.14 0.10 119.26 124.33 1a03 h ALA 8 Ca 0.36 -0.28 0.05 0.00 0.00 0.00 0.00 54.91 55.03 1a03 h ALA 8 Cb 0.29 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 1a03 h ALA 8 CO -0.22 0.29 0.18 0.82 0.00 0.00 0.00 179.25 180.31 1a03 h ILE 9 N 0.43 0.91 -0.43 0.00 2.04 -0.57 0.22 117.51 120.11 1a03 h ILE 9 Ca 0.09 -0.13 0.09 0.00 1.00 0.00 0.00 64.86 65.91 1a03 h ILE 9 Cb 0.55 0.51 -0.09 0.00 -0.74 0.00 0.00 36.82 37.05 1a03 h ILE 9 CO 0.03 0.07 -0.17 1.23 0.00 0.00 0.00 178.15 179.30 1a03 h GLY 10 N 0.37 0.18 0.74 5.37 0.00 0.01 0.17 103.07 109.90 1a03 h GLY 10 Ca 0.20 0.22 -0.01 0.00 0.00 0.00 0.00 47.33 47.74 1a03 h GLY 10 CO -0.18 -0.19 -0.32 -2.00 0.00 0.00 0.00 176.54 173.85 1a03 h LEU 11 N -0.08 -0.84 -0.29 3.11 6.46 -0.21 0.15 115.31 123.61 1a03 h LEU 11 Ca 0.21 0.06 0.06 0.00 -0.12 0.00 0.00 57.88 58.09 1a03 h LEU 11 Cb 0.40 0.27 -0.06 0.00 -0.73 0.00 0.00 40.66 40.55 1a03 h LEU 11 CO -0.49 -0.47 -0.08 -0.07 -0.62 0.00 0.00 178.44 176.70 1a03 h LEU 12 N -0.72 -0.31 -0.02 2.25 3.38 -0.51 0.24 115.31 119.62 1a03 h LEU 12 Ca -0.04 0.09 0.03 0.00 0.09 0.00 0.00 57.88 58.06 1a03 h LEU 12 Cb 0.62 0.20 -0.05 0.00 0.09 0.00 0.00 40.66 41.52 1a03 h LEU 12 CO -0.01 -0.11 -0.27 0.40 0.09 0.00 0.00 178.44 178.54 1a03 h ILE 13 N -0.02 0.40 -0.21 1.22 1.08 -0.60 -1.43 117.51 117.96 1a03 h ILE 13 Ca 0.14 0.00 0.05 0.00 -0.39 0.00 0.00 64.86 64.66 1a03 h ILE 13 Cb 0.24 0.40 -0.07 0.00 -3.07 0.00 0.00 36.82 34.31 1a03 h ILE 13 CO -0.31 0.00 -0.43 1.23 -0.69 0.00 0.00 178.15 177.94 1a03 h GLY 14 N -0.39 -0.70 0.71 5.37 0.00 0.52 0.27 103.07 108.86 1a03 h GLY 14 Ca 0.07 0.54 0.04 0.00 0.00 0.00 0.00 47.33 47.98 1a03 h GLY 14 CO -0.25 -0.21 0.10 -2.22 0.00 0.00 0.00 176.54 173.96 1a03 h ILE 15 N -0.45 0.90 -0.24 2.60 1.08 -0.89 -1.87 117.51 118.64 1a03 h ILE 15 Ca 0.09 -0.08 0.05 0.00 -0.39 0.00 0.00 64.86 64.53 1a03 h ILE 15 Cb 0.62 0.64 -0.05 0.00 -3.07 0.00 0.00 36.82 34.96 1a03 h ILE 15 CO -0.45 0.04 -0.08 0.15 -0.69 0.00 0.00 178.15 177.12 1a03 h PHE 16 N 0.24 -0.18 0.00 1.37 3.04 -0.65 -2.89 116.94 117.86 1a03 h PHE 16 Ca 0.14 0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.12 1a03 h PHE 16 Cb 0.12 0.12 0.00 0.00 2.56 0.00 0.00 35.95 38.75 1a03 h PHE 16 CO -0.14 -0.13 0.00 1.25 -2.02 0.00 0.00 178.31 177.26 1a03 h HIS 17 N -0.03 0.00 -0.66 0.41 2.76 0.23 -1.93 115.15 115.92 1a03 h HIS 17 Ca 0.12 0.00 0.14 0.00 -2.20 0.00 0.00 60.37 58.43 1a03 h HIS 17 Cb 0.22 0.00 -0.12 0.00 1.55 0.00 0.00 27.41 29.06 1a03 h HIS 17 CO -0.26 0.00 -0.03 0.87 -1.30 0.00 0.00 177.93 177.21 1a03 h LYS 18 N 0.00 0.09 0.05 5.26 1.57 -1.14 0.32 116.57 122.71 1a03 h LYS 18 Ca 0.00 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1a03 h LYS 18 Cb 0.37 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.66 1a03 h LYS 18 CO 0.00 0.06 -0.02 1.88 -0.57 0.00 0.00 179.45 180.79 1a03 h TYR 19 N 0.09 -0.06 -0.15 -1.35 0.05 -1.53 -3.30 116.97 110.71 1a03 h TYR 19 Ca 0.34 -0.00 0.04 0.00 0.05 0.00 0.00 58.73 59.17 1a03 h TYR 19 Cb 0.57 0.02 -0.01 0.00 1.01 0.00 0.00 36.73 38.32 1a03 h TYR 19 CO -0.41 0.26 0.18 0.77 -1.05 0.00 0.00 178.16 177.90 1a03 h SER 20 N -1.00 0.00 -0.31 3.88 0.02 -1.48 0.11 113.55 114.77 1a03 h SER 20 Ca -0.01 0.00 0.01 0.00 -0.84 0.00 0.00 61.79 60.95 1a03 h SER 20 Cb 0.34 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.87 1a03 h SER 20 CO 0.01 0.00 0.20 1.23 -1.14 0.00 0.00 176.83 177.13 1a03 h GLY 21 N 0.00 0.44 0.43 -3.77 0.00 -0.46 -2.50 103.07 97.21 1a03 h GLY 21 Ca 0.07 -0.16 -0.00 0.00 0.00 0.00 0.00 47.33 47.25 1a03 h GLY 21 CO -0.00 0.15 -0.01 1.70 0.00 0.00 0.00 176.54 178.37 1a03 h LYS 22 N 0.41 -0.04 -3.26 4.80 3.64 -1.01 -3.31 116.57 117.80 1a03 h LYS 22 Ca 0.12 0.00 -0.71 0.00 -1.27 0.00 0.00 60.65 58.79 1a03 h LYS 22 Cb -0.03 0.01 -0.05 0.00 -0.41 0.00 0.00 32.23 31.75 1a03 h LYS 22 CO -0.03 0.50 3.12 0.39 -2.27 0.00 0.00 179.45 181.16 1a03 n GLU 23 N -4.84 3.65 -0.89 1.90 4.71 0.16 -4.84 120.64 120.50 1a03 n GLU 23 Ca -0.09 -2.75 -0.17 0.00 -0.01 0.00 0.00 57.16 54.14 1a03 n GLU 23 Cb 0.28 -2.91 -0.10 0.00 -1.01 0.00 0.00 31.44 27.70 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 3.22 2.98 0.13 0.62 0.00 -0.95 -4.06 105.19 107.13 1a03 n GLY 24 Ca 0.63 -1.05 -0.22 0.00 0.00 0.00 0.00 46.02 45.38 1a03 n GLY 24 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1a03 h ASP 25 N 4.25 0.29 -4.64 1.61 2.03 -1.88 -3.50 116.42 114.57 1a03 h ASP 25 Ca 0.34 -0.81 0.14 0.00 -0.73 0.00 0.00 57.03 55.97 1a03 h ASP 25 Cb 0.89 -0.09 -0.15 0.00 -0.83 0.00 0.00 39.33 39.14 1a03 h ASP 25 CO 0.73 1.72 0.56 -0.75 -1.03 0.00 0.00 179.24 180.47 1a03 s LYS 26 N -2.49 0.75 -0.84 4.15 2.20 -1.26 -5.04 119.74 117.21 1a03 s LYS 26 Ca -0.24 -0.29 -0.20 0.00 -0.36 0.00 0.00 55.97 54.88 1a03 s LYS 26 Cb 0.06 0.33 -0.13 0.00 -1.51 0.00 0.00 37.83 36.58 1a03 s LYS 26 CO 0.72 -0.33 1.97 1.58 -0.36 0.00 0.00 175.35 178.93 1a03 n HIS 27 N -0.24 1.96 -4.17 4.03 -0.00 -1.26 -4.79 115.22 110.74 1a03 n HIS 27 Ca -0.07 -1.91 -0.11 0.00 -0.00 0.00 0.00 57.72 55.63 1a03 n HIS 27 Cb 0.61 -1.77 -0.10 0.00 -0.00 0.00 0.00 29.99 28.73 1a03 n HIS 27 CO 0.00 0.00 0.00 -0.08 -0.00 0.00 0.00 176.34 176.26 1a03 s THR 28 N 4.71 0.27 0.44 3.57 -1.32 -1.26 -4.37 115.64 117.69 1a03 s THR 28 Ca 0.55 -1.93 0.08 0.00 -1.21 0.00 0.00 61.69 59.18 1a03 s THR 28 Cb 0.14 -2.06 0.02 0.00 -1.51 0.00 0.00 72.50 69.09 1a03 s THR 28 CO 0.09 -0.48 0.56 -0.76 -2.21 0.00 0.00 174.62 171.82 1a03 s LEU 29 N -3.08 3.50 0.22 9.08 1.43 0.66 -4.42 118.68 126.07 1a03 s LEU 29 Ca 0.24 -0.57 -0.07 0.00 -1.03 0.00 0.00 54.13 52.70 1a03 s LEU 29 Cb 0.07 -2.36 -0.02 0.00 0.03 0.00 0.00 46.19 43.91 1a03 s LEU 29 CO 0.02 -0.83 0.32 -0.94 0.23 0.00 0.00 176.35 175.15 1a03 s SER 30 N -4.35 0.02 0.30 2.29 1.04 -1.26 -0.43 113.70 111.31 1a03 s SER 30 Ca 0.54 -1.14 0.04 0.00 0.48 0.00 0.00 55.95 55.87 1a03 s SER 30 Cb -0.08 0.49 0.68 0.00 0.10 0.00 0.00 66.02 67.21 1a03 s SER 30 CO 0.33 -1.00 1.80 0.50 0.98 0.00 0.00 173.24 175.85 1a03 h LYS 31 N 2.43 0.82 0.06 4.02 1.63 -0.72 0.13 116.57 124.94 1a03 h LYS 31 Ca -0.31 -0.05 0.01 0.00 -0.85 0.00 0.00 60.65 59.46 1a03 h LYS 31 Cb 1.25 -0.19 -0.02 0.00 -0.60 0.00 0.00 32.23 32.67 1a03 h LYS 31 CO 0.44 0.54 -0.14 -0.22 -3.45 0.00 0.00 179.45 176.62 1a03 h LYS 32 N 0.85 -0.26 -0.76 1.90 3.64 -1.95 0.80 116.57 120.79 1a03 h LYS 32 Ca 0.54 0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.91 1a03 h LYS 32 Cb 0.74 0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.59 1a03 h LYS 32 CO -0.33 -0.17 0.35 0.93 -2.27 0.00 0.00 179.45 177.96 1a03 h GLU 33 N -0.27 1.10 -0.09 1.90 5.08 -1.37 0.39 114.58 121.33 1a03 h GLU 33 Ca 0.03 -0.17 0.04 0.00 -1.00 0.00 0.00 59.36 58.25 1a03 h GLU 33 Cb 0.30 -0.19 -0.04 0.00 0.50 0.00 0.00 28.75 29.31 1a03 h GLU 33 CO -0.09 0.87 -0.17 1.25 -1.00 0.00 0.00 179.01 179.86 1a03 h LEU 34 N 1.07 -0.52 -0.37 1.33 7.12 -0.61 0.16 115.31 123.49 1a03 h LEU 34 Ca 0.26 0.09 0.05 0.00 0.13 0.00 0.00 57.88 58.41 1a03 h LEU 34 Cb 0.14 0.23 -0.05 0.00 -0.53 0.00 0.00 40.66 40.46 1a03 h LEU 34 CO -0.03 -0.22 0.09 0.50 -0.13 0.00 0.00 178.44 178.64 1a03 h LYS 35 N -0.24 0.21 -0.21 1.25 3.64 -0.14 -0.45 116.57 120.63 1a03 h LYS 35 Ca 0.08 -0.01 0.02 0.00 -1.27 0.00 0.00 60.65 59.47 1a03 h LYS 35 Cb 0.35 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.10 1a03 h LYS 35 CO -0.23 0.14 0.06 0.93 -2.27 0.00 0.00 179.45 178.08 1a03 h GLU 36 N 0.21 0.15 0.13 1.90 4.39 -0.52 -1.19 114.58 119.66 1a03 h GLU 36 Ca 0.18 -0.01 0.02 0.00 0.34 0.00 0.00 59.36 59.88 1a03 h GLU 36 Cb 0.19 -0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 28.78 1a03 h GLU 36 CO -0.22 0.10 -0.26 1.25 -1.16 0.00 0.00 179.01 178.72 1a03 h LEU 37 N 0.15 -0.74 -0.94 1.33 5.85 -0.06 0.10 115.31 121.01 1a03 h LEU 37 Ca 0.09 0.08 0.00 0.00 0.84 0.00 0.00 57.88 58.90 1a03 h LEU 37 Cb 0.07 0.28 -0.05 0.00 0.37 0.00 0.00 40.66 41.33 1a03 h LEU 37 CO -0.11 -0.35 0.59 0.16 -0.34 0.00 0.00 178.44 178.39 1a03 h ILE 38 N -0.48 1.25 -0.65 4.05 3.07 -1.02 0.75 117.51 124.48 1a03 h ILE 38 Ca 0.03 -0.50 0.06 0.00 1.55 0.00 0.00 64.86 66.00 1a03 h ILE 38 Cb 0.50 -0.10 -0.06 0.00 -0.27 0.00 0.00 36.82 36.89 1a03 h ILE 38 CO -0.14 0.25 0.35 1.56 -1.05 0.00 0.00 178.15 179.12 1a03 h GLN 39 N 1.28 0.62 0.14 0.16 4.20 -0.74 0.17 115.11 120.94 1a03 h GLN 39 Ca 0.34 -0.04 -0.01 0.00 0.06 0.00 0.00 58.65 59.01 1a03 h GLN 39 Cb -0.10 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 27.54 1a03 h GLN 39 CO -0.07 0.41 -0.07 0.87 -0.67 0.00 0.00 178.83 179.30 1a03 h LYS 40 N 0.64 -0.18 -0.82 1.46 1.79 0.58 0.24 116.57 120.28 1a03 h LYS 40 Ca 0.30 0.01 0.12 0.00 -2.18 0.00 0.00 60.65 58.90 1a03 h LYS 40 Cb 0.22 0.04 -0.08 0.00 -1.58 0.00 0.00 32.23 30.83 1a03 h LYS 40 CO -0.20 0.03 0.44 0.93 -1.08 0.00 0.00 179.45 179.57 1a03 h GLU 41 N -0.36 0.67 -0.33 3.15 4.39 -0.69 0.19 114.58 121.60 1a03 h GLU 41 Ca -0.02 -0.04 -0.00 0.00 0.34 0.00 0.00 59.36 59.64 1a03 h GLU 41 Cb 0.29 -0.15 -0.02 0.00 -0.10 0.00 0.00 28.75 28.77 1a03 h GLU 41 CO 0.03 0.44 0.21 1.25 -1.16 0.00 0.00 179.01 179.78 1a03 h LEU 42 N 0.69 0.39 -0.42 1.33 5.85 -0.38 -1.42 115.31 121.35 1a03 h LEU 42 Ca 0.42 -0.04 0.06 0.00 0.84 0.00 0.00 57.88 59.16 1a03 h LEU 42 Cb 0.50 -0.10 -0.06 0.00 0.37 0.00 0.00 40.66 41.37 1a03 h LEU 42 CO -0.30 0.32 0.10 0.74 -0.34 0.00 0.00 178.44 178.95 1a03 h THR 43 N 0.43 0.79 0.00 1.05 2.02 0.68 -1.85 112.91 116.03 1a03 h THR 43 Ca 0.12 -0.08 -0.33 0.00 0.77 0.00 0.00 66.41 66.89 1a03 h THR 43 Cb -0.01 0.54 -0.04 0.00 -1.74 0.00 0.00 68.15 66.91 1a03 h THR 43 CO -0.02 0.04 0.93 -0.38 0.37 0.00 0.00 175.52 176.46 1a03 n ILE 44 N -5.08 3.30 -1.07 3.11 2.08 -0.06 -4.76 119.36 116.87 1a03 n ILE 44 Ca 0.03 -1.77 -0.07 0.00 0.56 0.00 0.00 62.75 61.50 1a03 n ILE 44 Cb 0.19 -2.17 -0.03 0.00 -0.75 0.00 0.00 39.64 36.88 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 2.85 0.69 0.05 7.39 0.00 -0.70 -4.80 105.19 110.68 1a03 n GLY 45 Ca 0.52 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.70 1a03 n GLY 45 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1a03 n SER 46 N 0.20 0.16 -0.08 1.61 2.88 -0.57 -4.49 113.62 113.33 1a03 n SER 46 Ca -0.07 -0.76 -0.02 0.00 -1.33 0.00 0.00 58.87 56.68 1a03 n SER 46 Cb 0.30 -0.08 -0.01 0.00 -0.75 0.00 0.00 64.21 63.67 1a03 n SER 46 CO 0.00 0.00 0.00 2.29 -1.23 0.00 0.00 175.04 176.10 1a03 n LYS 47 N -0.98 -0.08 -0.31 -1.46 2.85 -1.26 -0.29 118.16 116.62 1a03 n LYS 47 Ca 0.20 0.31 0.08 0.00 -1.05 0.00 0.00 58.31 57.84 1a03 n LYS 47 Cb 0.18 -0.45 0.29 0.00 -0.65 0.00 0.00 35.03 34.40 1a03 n LYS 47 CO 0.00 0.00 0.00 1.37 -0.05 0.00 0.00 177.40 178.72 1a03 h LEU 48 N 0.00 0.83 0.00 -5.58 -0.00 -1.99 0.23 115.31 108.80 1a03 h LEU 48 Ca 0.04 0.03 -0.20 0.00 -0.00 0.00 0.00 57.88 57.76 1a03 h LEU 48 Cb 0.09 -0.13 -0.04 0.00 -0.00 0.00 0.00 40.66 40.58 1a03 h LEU 48 CO -0.19 0.46 -2.13 0.00 -0.00 0.00 0.00 178.44 176.58 1a03 n GLN 49 N -4.57 0.67 0.01 0.17 -0.00 -0.17 -4.35 117.38 109.14 1a03 n GLN 49 Ca 0.17 -0.06 0.01 0.00 -0.00 0.00 0.00 57.00 57.12 1a03 n GLN 49 Cb 0.35 -1.55 0.35 0.00 -0.00 0.00 0.00 30.24 29.39 1a03 n GLN 49 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.06 177.28 1a03 h ASP 50 N 0.00 0.46 -1.02 2.61 3.58 0.14 0.32 116.42 122.51 1a03 h ASP 50 Ca -0.28 -0.06 0.25 0.00 0.42 0.00 0.00 57.03 57.35 1a03 h ASP 50 Cb 1.67 -0.12 -0.11 0.00 1.72 0.00 0.00 39.33 42.49 1a03 h ASP 50 CO 0.02 0.47 0.63 0.00 -2.88 0.00 0.00 179.24 177.48 1a03 h ALA 51 N 1.60 2.00 0.21 -0.78 0.00 -1.18 0.10 119.26 121.21 1a03 h ALA 51 Ca 0.12 0.08 -0.28 0.00 0.00 0.00 0.00 54.91 54.83 1a03 h ALA 51 Cb 0.20 0.01 0.03 0.00 0.00 0.00 0.00 17.79 18.03 1a03 h ALA 51 CO -0.00 -0.42 -1.21 0.93 0.00 0.00 0.00 179.25 178.55 1a03 h GLU 52 N 0.51 0.45 -0.69 0.00 4.39 -0.77 -3.27 114.58 115.19 1a03 h GLU 52 Ca 0.61 -0.76 -0.02 0.00 0.34 0.00 0.00 59.36 59.53 1a03 h GLU 52 Cb 1.31 0.28 -0.03 0.00 -0.10 0.00 0.00 28.75 30.21 1a03 h GLU 52 CO -0.37 1.36 0.37 0.82 -1.16 0.00 0.00 179.01 180.04 1a03 h ILE 53 N -0.07 1.22 -0.96 3.13 5.03 0.12 0.50 117.51 126.47 1a03 h ILE 53 Ca -0.21 -0.56 0.03 0.00 -0.12 0.00 0.00 64.86 63.99 1a03 h ILE 53 Cb 1.96 0.33 -0.05 0.00 -3.03 0.00 0.00 36.82 36.02 1a03 h ILE 53 CO 0.23 0.24 0.63 1.62 -0.68 0.00 0.00 178.15 180.19 1a03 h VAL 54 N 0.95 1.19 -0.10 1.67 3.04 -1.05 0.12 116.25 122.08 1a03 h VAL 54 Ca 0.24 -0.43 -0.00 0.00 -1.01 0.00 0.00 66.70 65.50 1a03 h VAL 54 Cb 0.06 -0.17 -0.00 0.00 -2.01 0.00 0.00 31.29 29.17 1a03 h VAL 54 CO -0.04 0.23 0.05 0.50 -1.01 0.00 0.00 177.57 177.30 1a03 h LYS 55 N 1.25 0.15 -0.28 4.17 3.64 -1.34 0.55 116.57 124.70 1a03 h LYS 55 Ca 0.37 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.73 1a03 h LYS 55 Cb -0.05 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.73 1a03 h LYS 55 CO -0.11 0.22 0.16 -0.07 -2.27 0.00 0.00 179.45 177.38 1a03 h LEU 56 N 0.04 0.35 0.02 5.20 3.38 -0.47 0.12 115.31 123.94 1a03 h LEU 56 Ca 0.03 -0.07 0.03 0.00 0.09 0.00 0.00 57.88 57.96 1a03 h LEU 56 Cb 0.12 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 40.73 1a03 h LEU 56 CO -0.00 0.32 -0.36 0.24 0.09 0.00 0.00 178.44 178.73 1a03 h MET 57 N 0.35 -0.50 -0.20 1.13 2.86 -0.68 -0.38 114.93 117.50 1a03 h MET 57 Ca 0.10 0.03 0.05 0.00 -2.06 0.00 0.00 59.70 57.83 1a03 h MET 57 Cb 0.04 0.11 -0.06 0.00 0.06 0.00 0.00 31.60 31.76 1a03 h MET 57 CO -0.02 -0.34 -0.21 0.22 1.06 0.00 0.00 176.91 177.63 1a03 h ASP 58 N -0.52 -0.67 -0.53 1.22 3.58 -0.57 0.24 116.42 119.18 1a03 h ASP 58 Ca 0.05 0.12 0.10 0.00 0.42 0.00 0.00 57.03 57.73 1a03 h ASP 58 Cb 0.60 0.32 -0.08 0.00 1.72 0.00 0.00 39.33 41.88 1a03 h ASP 58 CO -0.27 -0.25 0.03 -0.78 -2.88 0.00 0.00 179.24 175.08 1a03 h ASP 59 N -0.23 -0.17 -0.16 2.28 3.58 -0.46 0.46 116.42 121.71 1a03 h ASP 59 Ca 0.12 0.12 -0.20 0.00 0.42 0.00 0.00 57.03 57.49 1a03 h ASP 59 Cb 0.42 0.20 0.00 0.00 1.72 0.00 0.00 39.33 41.67 1a03 h ASP 59 CO -0.34 -0.06 -0.65 -0.07 -2.88 0.00 0.00 179.24 175.25 1a03 h LEU 60 N 0.15 0.90 0.06 2.28 3.38 -0.56 -3.34 115.31 118.18 1a03 h LEU 60 Ca 0.27 -0.53 -0.00 0.00 0.09 0.00 0.00 57.88 57.71 1a03 h LEU 60 Cb 0.40 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.89 1a03 h LEU 60 CO -0.42 1.31 -0.03 -0.78 0.09 0.00 0.00 178.44 178.62 1a03 h ASP 61 N 0.57 -0.07 0.00 -0.43 3.58 0.07 -3.46 116.42 116.69 1a03 h ASP 61 Ca -0.01 -0.31 0.00 0.00 0.42 0.00 0.00 57.03 57.13 1a03 h ASP 61 Cb 1.25 0.02 0.00 0.00 1.72 0.00 0.00 39.33 42.32 1a03 h ASP 61 CO 0.14 0.27 0.00 -1.14 -2.88 0.00 0.00 179.24 175.63 1a03 n ARG 62 N -4.97 0.00 0.00 0.28 3.00 0.10 -1.24 116.66 113.83 1a03 n ARG 62 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.77 1a03 n ARG 62 Cb 0.20 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.66 1a03 n ARG 62 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.63 177.90 1a03 n ASN 63 N 0.98 0.00 -0.14 6.15 6.94 -1.26 -4.95 115.26 122.98 1a03 n ASN 63 Ca 0.00 -1.00 -0.07 0.00 -0.02 0.00 0.00 54.58 53.49 1a03 n ASN 63 Cb 0.00 0.00 0.10 0.00 -2.36 0.00 0.00 39.78 37.52 1a03 n ASN 63 CO 0.00 0.00 0.00 0.11 -1.03 0.00 0.00 177.26 176.34 1a03 h LYS 64 N 0.00 0.88 0.00 -3.83 1.57 -1.42 -3.41 116.57 110.36 1a03 h LYS 64 Ca 0.00 -0.28 0.00 0.00 -1.87 0.00 0.00 60.65 58.50 1a03 h LYS 64 Cb 0.78 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.01 1a03 h LYS 64 CO 0.00 0.92 0.00 -0.25 -0.57 0.00 0.00 179.45 179.55 1a03 n ASP 65 N -4.17 0.00 -0.33 0.86 9.92 -1.26 -0.93 116.55 120.63 1a03 n ASP 65 Ca 0.02 0.00 0.12 0.00 -0.53 0.00 0.00 54.79 54.40 1a03 n ASP 65 Cb 0.36 0.00 0.25 0.00 -0.64 0.00 0.00 41.12 41.08 1a03 n ASP 65 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1a03 n GLN 66 N 0.00 -0.08 -4.67 -1.24 3.00 -1.26 -0.07 117.38 113.06 1a03 n GLN 66 Ca 0.00 1.44 -0.24 0.00 -0.01 0.00 0.00 57.00 58.19 1a03 n GLN 66 Cb 0.00 -2.26 -0.16 0.00 0.00 0.00 0.00 30.24 27.83 1a03 n GLN 66 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.06 175.06 1a03 s GLU 67 N -6.00 1.48 -0.16 -1.09 -6.30 -0.11 -4.54 118.70 101.98 1a03 s GLU 67 Ca -0.13 -0.50 0.01 0.00 -2.50 0.00 0.00 54.97 51.86 1a03 s GLU 67 Cb 0.27 -1.31 0.02 0.00 0.00 0.00 0.00 34.13 33.11 1a03 s GLU 67 CO 0.74 0.20 -0.20 0.08 0.02 0.00 0.00 175.26 176.10 1a03 s VAL 68 N 0.09 1.97 0.24 3.70 1.01 0.43 -4.59 120.40 123.25 1a03 s VAL 68 Ca -0.03 -0.90 -0.07 0.00 0.00 0.00 0.00 61.98 60.98 1a03 s VAL 68 Cb -0.10 -1.78 -0.06 0.00 0.00 0.00 0.00 36.38 34.44 1a03 s VAL 68 CO 0.01 0.53 0.52 0.21 0.00 0.00 0.00 175.10 176.37 1a03 s ASN 69 N 1.15 6.53 0.28 3.32 3.84 -1.26 -0.25 114.94 128.56 1a03 s ASN 69 Ca 0.01 0.78 0.03 0.00 0.21 0.00 0.00 52.86 53.88 1a03 s ASN 69 Cb -0.14 -2.17 0.66 0.00 -0.55 0.00 0.00 41.25 39.05 1a03 s ASN 69 CO -0.09 -0.10 1.75 0.15 -2.79 0.00 0.00 177.10 176.02 1a03 h PHE 70 N 2.24 0.83 -0.88 0.43 3.57 -1.95 0.20 116.94 121.39 1a03 h PHE 70 Ca -0.47 0.04 0.08 0.00 3.53 0.00 0.00 57.97 61.14 1a03 h PHE 70 Cb 1.18 -0.23 -0.06 0.00 2.79 0.00 0.00 35.95 39.63 1a03 h PHE 70 CO 0.60 0.13 0.57 0.37 -2.23 0.00 0.00 178.31 177.75 1a03 h GLN 71 N 0.60 0.92 -0.59 1.11 5.75 -1.94 -1.01 115.11 119.95 1a03 h GLN 71 Ca 0.53 -0.06 -0.05 0.00 -0.15 0.00 0.00 58.65 58.93 1a03 h GLN 71 Cb 0.86 -0.21 -0.02 0.00 1.07 0.00 0.00 27.48 29.18 1a03 h GLN 71 CO -0.42 0.61 0.18 1.49 -2.65 0.00 0.00 178.83 178.04 1a03 h GLU 72 N 0.95 0.92 -0.45 1.69 4.81 -1.01 -1.18 114.58 120.31 1a03 h GLU 72 Ca 0.39 -0.20 0.02 0.00 -0.13 0.00 0.00 59.36 59.44 1a03 h GLU 72 Cb 0.27 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.49 1a03 h GLU 72 CO -0.15 0.83 0.26 -0.92 -0.73 0.00 0.00 179.01 178.30 1a03 h TYR 73 N 0.83 0.49 -0.19 0.92 3.20 -0.41 0.20 116.97 122.01 1a03 h TYR 73 Ca 0.19 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 62.05 1a03 h TYR 73 Cb 0.30 -0.16 -0.01 0.00 1.54 0.00 0.00 36.73 38.40 1a03 h TYR 73 CO 0.02 0.28 0.04 0.82 -1.64 0.00 0.00 178.16 177.68 1a03 h ILE 74 N 0.53 1.21 -0.65 1.81 1.08 -1.04 0.18 117.51 120.63 1a03 h ILE 74 Ca 0.18 -0.69 -0.03 0.00 -0.39 0.00 0.00 64.86 63.94 1a03 h ILE 74 Cb 0.02 1.30 -0.03 0.00 -3.07 0.00 0.00 36.82 35.04 1a03 h ILE 74 CO -0.09 0.21 0.30 0.71 -0.69 0.00 0.00 178.15 178.60 1a03 h THR 75 N 0.12 1.22 0.04 -0.27 1.35 -1.04 0.92 112.91 115.25 1a03 h THR 75 Ca 0.06 -0.63 0.02 0.00 -0.55 0.00 0.00 66.41 65.32 1a03 h THR 75 Cb 0.29 0.39 -0.04 0.00 -1.73 0.00 0.00 68.15 67.06 1a03 h THR 75 CO 0.00 0.26 -0.22 0.15 -0.25 0.00 0.00 175.52 175.46 1a03 h PHE 76 N 0.93 -0.59 -0.54 4.73 3.57 -0.41 0.18 116.94 124.81 1a03 h PHE 76 Ca 0.23 0.02 0.11 0.00 3.53 0.00 0.00 57.97 61.85 1a03 h PHE 76 Cb 0.12 0.26 -0.09 0.00 2.79 0.00 0.00 35.95 39.03 1a03 h PHE 76 CO 0.01 -0.31 0.03 1.25 -2.23 0.00 0.00 178.31 177.06 1a03 h LEU 77 N -0.38 -0.17 -0.07 0.59 5.85 -0.17 0.95 115.31 121.92 1a03 h LEU 77 Ca 0.05 0.12 0.04 0.00 0.84 0.00 0.00 57.88 58.93 1a03 h LEU 77 Cb 0.43 0.21 -0.06 0.00 0.37 0.00 0.00 40.66 41.61 1a03 h LEU 77 CO -0.17 -0.06 -0.41 1.23 -0.34 0.00 0.00 178.44 178.68 1a03 h GLY 78 N 0.15 -0.73 0.42 3.75 0.00 -0.37 -0.82 103.07 105.47 1a03 h GLY 78 Ca 0.28 0.51 0.08 0.00 0.00 0.00 0.00 47.33 48.19 1a03 h GLY 78 CO -0.43 -0.23 0.11 0.00 0.00 0.00 0.00 176.54 175.98 1a03 h ALA 79 N 0.06 0.54 0.20 3.60 0.00 0.50 0.13 119.26 124.28 1a03 h ALA 79 Ca 0.06 0.09 0.01 0.00 0.00 0.00 0.00 54.91 55.08 1a03 h ALA 79 Cb 0.63 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.50 1a03 h ALA 79 CO -0.35 -0.29 -0.38 -0.07 0.00 0.00 0.00 179.25 178.16 1a03 h LEU 80 N 0.25 -1.07 -0.95 0.00 4.07 -0.57 0.87 115.31 117.90 1a03 h LEU 80 Ca 0.23 0.11 0.07 0.00 0.08 0.00 0.00 57.88 58.38 1a03 h LEU 80 Cb 0.29 0.39 -0.07 0.00 1.08 0.00 0.00 40.66 42.36 1a03 h LEU 80 CO -0.29 -0.47 0.61 0.00 -1.08 0.00 0.00 178.44 177.20 1a03 h ALA 81 N -0.14 1.33 -0.05 1.53 0.00 -0.37 0.13 119.26 121.68 1a03 h ALA 81 Ca 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1a03 h ALA 81 Cb 0.65 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 18.17 1a03 h ALA 81 CO -0.17 0.37 0.03 0.52 0.00 0.00 0.00 179.25 180.00 1a03 h MET 82 N 1.09 0.07 -0.61 0.00 2.86 -0.39 -1.98 114.93 115.97 1a03 h MET 82 Ca 0.42 -0.01 0.09 0.00 -2.06 0.00 0.00 59.70 58.14 1a03 h MET 82 Cb 0.19 -0.01 -0.07 0.00 0.06 0.00 0.00 31.60 31.77 1a03 h MET 82 CO -0.18 0.10 0.24 0.82 1.06 0.00 0.00 176.91 178.95 1a03 h ILE 83 N 0.02 0.79 0.00 -1.22 1.08 -0.05 0.39 117.51 118.52 1a03 h ILE 83 Ca 0.02 -0.15 0.00 0.00 -0.39 0.00 0.00 64.86 64.34 1a03 h ILE 83 Cb 0.05 0.32 0.00 0.00 -3.07 0.00 0.00 36.82 34.12 1a03 h ILE 83 CO -0.00 0.08 0.00 -1.22 -0.69 0.00 0.00 178.15 176.32 1a03 n TYR 84 N -4.98 0.00 -0.27 1.37 4.01 0.37 -4.15 117.16 113.51 1a03 n TYR 84 Ca 0.09 -0.23 0.18 0.00 -0.16 0.00 0.00 57.90 57.78 1a03 n TYR 84 Cb 0.26 -0.16 0.48 0.00 -0.31 0.00 0.00 39.34 39.61 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 0.16 0.48 -0.75 7.72 7.08 -0.18 0.29 115.58 130.38 1a03 h ASN 85 Ca 0.00 0.05 0.17 0.00 -3.08 0.00 0.00 56.30 53.44 1a03 h ASN 85 Cb 0.67 -0.03 -0.13 0.00 -2.08 0.00 0.00 38.32 36.75 1a03 h ASN 85 CO 0.00 0.18 -0.05 1.05 -2.08 0.00 0.00 177.43 176.53 1a03 h GLU 86 N 0.47 0.07 0.11 4.14 4.11 -1.84 0.11 114.58 121.75 1a03 h GLU 86 Ca 0.50 -0.00 -0.28 0.00 0.07 0.00 0.00 59.36 59.65 1a03 h GLU 86 Cb 1.16 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 30.41 1a03 h GLU 86 CO -0.22 0.04 -1.20 0.00 0.07 0.00 0.00 179.01 177.71 1a03 h ALA 87 N 1.72 0.11 -0.42 1.06 0.00 -0.85 0.57 119.26 121.44 1a03 h ALA 87 Ca 0.40 -0.81 0.07 0.00 0.00 0.00 0.00 54.91 54.57 1a03 h ALA 87 Cb 0.68 0.05 -0.06 0.00 0.00 0.00 0.00 17.79 18.45 1a03 h ALA 87 CO -0.69 0.82 0.04 1.25 0.00 0.00 0.00 179.25 180.67 1a03 h LEU 88 N 0.18 -0.09 0.61 0.00 5.85 -0.25 -2.41 115.31 119.19 1a03 h LEU 88 Ca -0.15 0.09 -0.03 0.00 0.84 0.00 0.00 57.88 58.63 1a03 h LEU 88 Cb 1.88 0.14 0.01 0.00 0.37 0.00 0.00 40.66 43.06 1a03 h LEU 88 CO 0.21 -0.01 -0.29 0.11 -0.34 0.00 0.00 178.44 178.12 1a03 h LYS 89 N 0.16 -0.79 0.00 1.25 1.57 -0.85 -3.51 116.57 114.39 1a03 h LYS 89 Ca 0.21 0.05 0.00 0.00 -1.87 0.00 0.00 60.65 59.04 1a03 h LYS 89 Cb 0.28 0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.77 1a03 h LYS 89 CO -0.31 -0.53 0.00 0.41 -0.57 0.00 0.00 179.45 178.45