#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f03 s VAL 4 N 0.00 3.26 -0.03 0.00 0.11 -1.26 -5.08 120.40 117.40 1f03 s VAL 4 Ca 0.00 0.49 -0.03 0.00 -2.93 0.00 0.00 61.98 59.51 1f03 s VAL 4 Cb 0.00 -2.99 0.01 0.00 -1.53 0.00 0.00 36.38 31.87 1f03 s VAL 4 CO 0.00 -0.45 0.08 -0.75 -3.33 0.00 0.00 175.10 170.65 1f03 s LYS 5 N -4.51 0.13 0.17 1.54 2.20 -1.26 -5.11 119.74 112.89 1f03 s LYS 5 Ca 0.64 0.06 0.03 0.00 -0.36 0.00 0.00 55.97 56.34 1f03 s LYS 5 Cb -0.19 0.06 -0.03 0.00 -1.51 0.00 0.00 37.83 36.16 1f03 s LYS 5 CO 0.49 -0.02 0.30 0.71 -0.36 0.00 0.00 175.35 176.47 1f03 s TYR 6 N -0.09 3.47 -0.02 4.03 1.51 -1.26 -3.31 117.35 121.68 1f03 s TYR 6 Ca -0.01 0.08 0.04 0.00 -1.01 0.00 0.00 57.07 56.17 1f03 s TYR 6 Cb -0.01 -1.64 -0.01 0.00 -0.11 0.00 0.00 41.96 40.19 1f03 s TYR 6 CO 0.00 0.50 -0.14 0.71 -1.11 0.00 0.00 175.55 175.51 1f03 s TYR 7 N -1.80 1.25 0.65 2.71 2.02 -0.00 -4.81 117.35 117.38 1f03 s TYR 7 Ca 0.34 -0.26 -0.12 0.00 -0.37 0.00 0.00 57.07 56.66 1f03 s TYR 7 Cb -0.11 -0.82 -0.01 0.00 -0.40 0.00 0.00 41.96 40.62 1f03 s TYR 7 CO 0.29 -0.05 1.05 0.95 -1.57 0.00 0.00 175.55 176.22 1f03 s THR 8 N -0.22 4.17 0.28 -0.71 -4.23 -1.26 -0.49 115.64 113.17 1f03 s THR 8 Ca 0.03 0.77 0.01 0.00 -1.18 0.00 0.00 61.69 61.32 1f03 s THR 8 Cb -0.06 -3.51 0.26 0.00 1.34 0.00 0.00 72.50 70.53 1f03 s THR 8 CO -0.00 -0.86 1.78 0.25 -0.54 0.00 0.00 174.62 175.25 1f03 h LEU 9 N -0.37 0.66 0.41 4.79 6.46 -1.96 -0.22 115.31 125.08 1f03 h LEU 9 Ca -0.44 0.09 -0.01 0.00 -0.12 0.00 0.00 57.88 57.39 1f03 h LEU 9 Cb 1.21 -0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 41.09 1f03 h LEU 9 CO 0.58 0.28 -0.38 -0.08 -0.62 0.00 0.00 178.44 178.22 1f03 h GLU 10 N 0.72 -0.75 -0.49 1.25 4.57 -1.93 0.33 114.58 118.28 1f03 h GLU 10 Ca 0.50 0.05 0.09 0.00 -1.18 0.00 0.00 59.36 58.82 1f03 h GLU 10 Cb 0.70 0.17 -0.08 0.00 -0.16 0.00 0.00 28.75 29.38 1f03 h GLU 10 CO -0.35 -0.50 0.02 0.93 -1.18 0.00 0.00 179.01 177.93 1f03 h GLU 11 N -0.78 0.13 -0.57 1.92 3.07 -1.85 -0.83 114.58 115.68 1f03 h GLU 11 Ca -0.05 -0.01 -0.00 0.00 -0.50 0.00 0.00 59.36 58.80 1f03 h GLU 11 Cb 0.66 -0.03 -0.03 0.00 -0.84 0.00 0.00 28.75 28.51 1f03 h GLU 11 CO -0.03 0.09 0.35 0.82 -1.40 0.00 0.00 179.01 178.84 1f03 h ILE 12 N 0.14 1.17 -0.58 3.13 2.04 -0.93 -2.56 117.51 119.92 1f03 h ILE 12 Ca 0.25 -0.37 0.12 0.00 1.00 0.00 0.00 64.86 65.86 1f03 h ILE 12 Cb 0.37 0.38 -0.10 0.00 -0.74 0.00 0.00 36.82 36.74 1f03 h ILE 12 CO -0.39 0.17 0.02 1.56 0.00 0.00 0.00 178.15 179.51 1f03 h GLN 13 N 0.77 0.13 0.00 2.37 1.08 0.10 0.37 115.11 119.94 1f03 h GLN 13 Ca 0.21 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.40 1f03 h GLN 13 Cb -0.02 -0.03 0.00 0.00 -0.05 0.00 0.00 27.48 27.38 1f03 h GLN 13 CO -0.04 0.09 0.11 0.87 -0.95 0.00 0.00 178.83 178.91 1f03 h LYS 14 N 0.14 0.00 -2.61 1.46 1.57 -0.86 -2.96 116.57 113.31 1f03 h LYS 14 Ca 0.30 0.00 -0.76 0.00 -1.87 0.00 0.00 60.65 58.32 1f03 h LYS 14 Cb 0.48 0.00 -0.31 0.00 0.08 0.00 0.00 32.23 32.48 1f03 h LYS 14 CO -0.48 0.00 0.54 0.72 -0.57 0.00 0.00 179.45 179.66 1f03 n HIS 15 N -2.72 2.68 -0.10 -1.35 8.25 0.12 -4.57 115.22 117.54 1f03 n HIS 15 Ca -0.02 -2.90 0.00 0.00 -0.26 0.00 0.00 57.72 54.54 1f03 n HIS 15 Cb 0.16 -1.08 0.00 0.00 1.12 0.00 0.00 29.99 30.19 1f03 n HIS 15 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1f03 n ASN 16 N 0.82 0.40 -4.07 0.41 0.23 -0.86 -0.78 115.26 111.40 1f03 n ASN 16 Ca 0.32 -0.70 -0.07 0.00 -0.53 0.00 0.00 54.58 53.59 1f03 n ASN 16 Cb 0.33 0.39 -0.10 0.00 -2.08 0.00 0.00 39.78 38.32 1f03 n ASN 16 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 1f03 s ASN 17 N -0.39 0.45 0.00 0.53 2.47 -1.18 -4.79 114.94 112.03 1f03 s ASN 17 Ca 0.00 -0.91 0.00 0.00 0.42 0.00 0.00 52.86 52.37 1f03 s ASN 17 Cb 0.00 0.18 0.00 0.00 -1.45 0.00 0.00 41.25 39.98 1f03 s ASN 17 CO 0.00 -0.55 0.00 -1.20 -3.72 0.00 0.00 177.10 171.63 1f03 n SER 18 N 0.36 0.00 0.01 -4.21 7.64 -1.26 -1.91 113.62 114.25 1f03 n SER 18 Ca -0.16 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.72 1f03 n SER 18 Cb 0.60 -0.03 0.00 0.00 -1.01 0.00 0.00 64.21 63.77 1f03 n SER 18 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 1f03 n LYS 19 N 0.82 0.00 -3.74 1.43 4.81 -1.26 -5.09 118.16 115.13 1f03 n LYS 19 Ca 0.00 0.00 -0.29 0.00 -0.87 0.00 0.00 58.31 57.15 1f03 n LYS 19 Cb 0.00 0.00 -0.16 0.00 0.02 0.00 0.00 35.03 34.89 1f03 n LYS 19 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 1f03 s SER 20 N -2.00 3.58 -0.89 3.14 0.01 -0.80 -4.87 113.70 111.87 1f03 s SER 20 Ca 0.00 -1.28 -0.17 0.00 1.31 0.00 0.00 55.95 55.81 1f03 s SER 20 Cb 0.00 -0.76 0.16 0.00 0.21 0.00 0.00 66.02 65.64 1f03 s SER 20 CO 0.00 -0.36 0.99 -0.89 0.41 0.00 0.00 173.24 173.38 1f03 s THR 21 N 1.72 5.05 0.46 1.44 2.01 -1.26 -2.03 115.64 123.02 1f03 s THR 21 Ca 0.05 -1.88 0.03 0.00 0.31 0.00 0.00 61.69 60.19 1f03 s THR 21 Cb -0.17 -4.66 0.01 0.00 0.01 0.00 0.00 72.50 67.69 1f03 s THR 21 CO -0.18 -1.33 0.65 0.26 -0.69 0.00 0.00 174.62 173.33 1f03 s TRP 22 N 1.78 3.02 -0.02 4.92 0.52 0.04 -2.38 118.94 126.83 1f03 s TRP 22 Ca 0.27 -0.03 -0.30 0.00 0.02 0.00 0.00 56.10 56.06 1f03 s TRP 22 Cb -0.07 -2.40 0.11 0.00 -1.15 0.00 0.00 33.47 29.95 1f03 s TRP 22 CO -0.09 -0.46 1.10 -0.48 0.02 0.00 0.00 176.95 177.03 1f03 s LEU 23 N -4.52 -0.18 -0.22 2.99 0.05 -1.09 -0.36 118.68 115.35 1f03 s LEU 23 Ca 0.52 -0.13 -0.05 0.00 0.05 0.00 0.00 54.13 54.52 1f03 s LEU 23 Cb -0.10 1.72 -0.02 0.00 -2.05 0.00 0.00 46.19 45.74 1f03 s LEU 23 CO 0.36 -0.50 -0.01 -0.63 -0.55 0.00 0.00 176.35 175.02 1f03 s ILE 24 N -2.79 3.71 -0.19 1.48 1.01 0.24 -1.61 121.20 123.05 1f03 s ILE 24 Ca 0.10 -0.38 0.01 0.00 0.00 0.00 0.00 60.65 60.38 1f03 s ILE 24 Cb 0.00 -2.70 0.02 0.00 0.01 0.00 0.00 42.46 39.80 1f03 s ILE 24 CO -0.04 0.41 -0.18 -0.76 0.00 0.00 0.00 174.94 174.37 1f03 s LEU 25 N 1.39 2.31 -1.41 2.97 1.02 -0.13 -0.82 118.68 124.01 1f03 s LEU 25 Ca 0.05 -0.68 -0.05 0.00 0.02 0.00 0.00 54.13 53.46 1f03 s LEU 25 Cb -0.15 -1.51 0.03 0.00 0.02 0.00 0.00 46.19 44.59 1f03 s LEU 25 CO -0.00 -0.02 0.75 1.41 0.02 0.00 0.00 176.35 178.51 1f03 n HIS 26 N 4.62 -1.99 -0.96 0.29 8.25 -1.26 -0.77 115.22 123.41 1f03 n HIS 26 Ca -0.20 0.84 0.00 0.00 -0.26 0.00 0.00 57.72 58.10 1f03 n HIS 26 Cb 0.49 -4.10 0.00 0.00 1.12 0.00 0.00 29.99 27.50 1f03 n HIS 26 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1f03 n TYR 27 N -4.43 0.00 -4.57 4.41 4.01 -1.26 -4.99 117.16 110.33 1f03 n TYR 27 Ca -0.18 0.00 -0.33 0.00 -0.16 0.00 0.00 57.90 57.23 1f03 n TYR 27 Cb 0.62 -1.38 -0.12 0.00 -0.31 0.00 0.00 39.34 38.15 1f03 n TYR 27 CO 0.00 0.00 0.00 0.15 -0.46 0.00 0.00 176.86 176.55 1f03 s LYS 28 N -1.34 3.30 -0.14 -0.72 1.02 0.05 -0.34 119.74 121.58 1f03 s LYS 28 Ca 0.00 -0.57 -0.14 0.00 0.02 0.00 0.00 55.97 55.28 1f03 s LYS 28 Cb 0.00 -2.74 -0.05 0.00 -0.52 0.00 0.00 37.83 34.53 1f03 s LYS 28 CO 0.00 0.37 0.32 0.08 -0.92 0.00 0.00 175.35 175.20 1f03 s VAL 29 N -0.01 5.27 -0.14 3.17 1.01 0.31 -0.96 120.40 129.05 1f03 s VAL 29 Ca -0.01 0.61 0.00 0.00 0.00 0.00 0.00 61.98 62.58 1f03 s VAL 29 Cb -0.14 -3.65 0.02 0.00 0.00 0.00 0.00 36.38 32.62 1f03 s VAL 29 CO 0.03 0.42 -0.13 -0.31 0.00 0.00 0.00 175.10 175.11 1f03 s TYR 30 N 0.23 1.98 -0.33 5.22 2.02 -0.63 -1.79 117.35 124.05 1f03 s TYR 30 Ca 0.18 -1.08 -0.22 0.00 -0.37 0.00 0.00 57.07 55.59 1f03 s TYR 30 Cb -0.14 -1.49 -0.00 0.00 -0.40 0.00 0.00 41.96 39.93 1f03 s TYR 30 CO 0.06 -0.62 0.70 0.34 -1.57 0.00 0.00 175.55 174.45 1f03 s ASP 31 N 1.52 6.53 -0.16 2.29 -1.08 -1.10 -2.68 116.67 121.99 1f03 s ASP 31 Ca 0.04 0.39 0.14 0.00 -0.52 0.00 0.00 52.55 52.61 1f03 s ASP 31 Cb -0.13 -2.36 0.35 0.00 -1.46 0.00 0.00 42.92 39.32 1f03 s ASP 31 CO -0.10 -0.59 1.18 0.18 0.52 0.00 0.00 175.17 176.36 1f03 n LEU 32 N 6.10 2.32 -0.20 -1.34 4.77 -1.00 -4.80 117.00 122.85 1f03 n LEU 32 Ca 0.01 -3.33 -0.03 0.00 -0.03 0.00 0.00 56.01 52.63 1f03 n LEU 32 Cb 0.48 -0.43 0.17 0.00 -2.33 0.00 0.00 43.42 41.32 1f03 n LEU 32 CO 0.49 1.03 1.08 0.00 -1.33 0.00 0.00 177.39 178.66 1f03 h THR 33 N 1.34 1.23 -0.00 -5.08 1.03 -1.90 0.15 112.91 109.67 1f03 h THR 33 Ca -0.02 -0.67 0.00 0.00 -0.01 0.00 0.00 66.41 65.71 1f03 h THR 33 Cb 1.08 0.38 0.00 0.00 -1.07 0.00 0.00 68.15 68.55 1f03 h THR 33 CO 0.01 0.28 -0.01 1.17 -0.01 0.00 0.00 175.52 176.96 1f03 n LYS 34 N -4.32 0.50 0.00 0.00 4.81 -1.26 -3.23 118.16 114.66 1f03 n LYS 34 Ca 0.06 -0.01 0.10 0.00 -0.87 0.00 0.00 58.31 57.59 1f03 n LYS 34 Cb 0.15 -1.50 0.08 0.00 0.02 0.00 0.00 35.03 33.78 1f03 n LYS 34 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1f03 n PHE 35 N -1.24 0.00 0.09 5.64 7.35 0.48 -4.69 117.46 125.09 1f03 n PHE 35 Ca 0.15 0.00 -0.15 0.00 -0.76 0.00 0.00 57.45 56.69 1f03 n PHE 35 Cb 0.23 0.00 -0.09 0.00 0.35 0.00 0.00 39.48 39.97 1f03 n PHE 35 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 1f03 h LEU 36 N 3.86 -1.48 -0.76 -2.13 3.38 -1.45 0.38 115.31 117.10 1f03 h LEU 36 Ca 0.00 0.16 -0.03 0.00 0.09 0.00 0.00 57.88 58.11 1f03 h LEU 36 Cb 0.85 0.56 -0.03 0.00 0.09 0.00 0.00 40.66 42.12 1f03 h LEU 36 CO 0.00 -0.52 0.37 -0.33 0.09 0.00 0.00 178.44 178.05 1f03 h GLU 37 N -0.68 1.09 -0.53 1.13 5.08 -1.87 -3.17 114.58 115.63 1f03 h GLU 37 Ca 0.02 -0.16 -0.07 0.00 -1.00 0.00 0.00 59.36 58.15 1f03 h GLU 37 Cb 0.72 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.75 1f03 h GLU 37 CO -0.31 0.85 0.06 0.93 -1.00 0.00 0.00 179.01 179.54 1f03 h GLU 38 N 1.07 0.86 -6.19 2.33 5.08 -1.65 -3.44 114.58 112.65 1f03 h GLU 38 Ca 0.26 -0.22 -0.56 0.00 -1.00 0.00 0.00 59.36 57.85 1f03 h GLU 38 Cb 0.12 -0.11 0.01 0.00 0.50 0.00 0.00 28.75 29.26 1f03 h GLU 38 CO -0.03 0.83 1.34 -1.58 -1.00 0.00 0.00 179.01 178.57 1f03 s HIS 39 N -5.09 1.29 -0.42 4.33 2.46 0.13 -4.87 115.29 113.12 1f03 s HIS 39 Ca -0.10 0.07 -0.07 0.00 0.47 0.00 0.00 55.06 55.43 1f03 s HIS 39 Cb 0.15 -4.08 -0.22 0.00 -0.13 0.00 0.00 32.58 28.30 1f03 s HIS 39 CO 0.82 -4.71 3.44 -0.35 -2.47 0.00 0.00 174.74 171.48 1f03 n PRO 40 N 8.10 2.45 -0.13 2.88 -0.04 -1.26 -2.29 135.00 144.71 1f03 n PRO 40 Ca 0.24 -1.33 0.00 0.00 -0.04 0.00 0.00 63.50 62.37 1f03 n PRO 40 Cb 0.43 -2.20 0.00 0.00 -0.04 0.00 0.00 33.50 31.69 1f03 n PRO 40 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1f03 n GLY 41 N 2.74 -1.46 0.00 0.55 0.00 -1.26 -5.15 105.19 100.60 1f03 n GLY 41 Ca 0.52 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.54 1f03 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f03 n GLY 42 N 0.00 -1.16 0.17 -0.02 0.00 -0.97 -4.60 105.19 98.62 1f03 n GLY 42 Ca 0.00 -1.47 -0.18 0.00 0.00 0.00 0.00 46.02 44.37 1f03 n GLY 42 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1f03 h GLU 43 N 0.00 0.56 -0.36 1.61 -0.00 -1.81 -3.34 114.58 111.24 1f03 h GLU 43 Ca 0.00 -0.54 0.07 0.00 -0.00 0.00 0.00 59.36 58.89 1f03 h GLU 43 Cb 0.00 0.14 -0.07 0.00 -0.00 0.00 0.00 28.75 28.83 1f03 h GLU 43 CO 0.00 1.17 -0.08 0.00 -0.00 0.00 0.00 179.01 180.10 1f03 h ALA 44 N 0.40 0.25 -0.32 1.06 0.00 -1.91 0.21 119.26 118.96 1f03 h ALA 44 Ca -0.08 0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.90 1f03 h ALA 44 Cb 1.39 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 19.42 1f03 h ALA 44 CO 0.14 -0.45 -0.06 -0.24 0.00 0.00 0.00 179.25 178.64 1f03 h VAL 45 N 0.01 1.28 -0.60 0.00 3.04 -1.81 0.14 116.25 118.31 1f03 h VAL 45 Ca 0.17 -1.09 0.09 0.00 -1.01 0.00 0.00 66.70 64.87 1f03 h VAL 45 Cb 0.26 1.33 -0.07 0.00 -2.01 0.00 0.00 31.29 30.80 1f03 h VAL 45 CO -0.35 0.35 0.22 -0.07 -1.01 0.00 0.00 177.57 176.71 1f03 h LEU 46 N 0.39 0.21 0.07 3.16 3.38 -1.51 -1.51 115.31 119.50 1f03 h LEU 46 Ca 0.08 0.08 -0.00 0.00 0.09 0.00 0.00 57.88 58.13 1f03 h LEU 46 Cb 0.54 0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.35 1f03 h LEU 46 CO 0.03 0.13 -0.03 -0.09 0.09 0.00 0.00 178.44 178.56 1f03 h ARG 47 N 0.40 -0.09 -0.82 1.13 9.65 -0.09 -0.73 114.38 123.82 1f03 h ARG 47 Ca 0.30 0.01 0.07 0.00 -1.10 0.00 0.00 59.98 59.26 1f03 h ARG 47 Cb 0.37 0.02 -0.06 0.00 -1.39 0.00 0.00 29.97 28.91 1f03 h ARG 47 CO -0.30 0.05 0.50 0.00 2.80 0.00 0.00 179.97 183.01 1f03 h ALA 48 N 0.70 1.14 -0.00 2.80 0.00 -0.47 -0.51 119.26 122.93 1f03 h ALA 48 Ca -0.01 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1f03 h ALA 48 Cb 0.19 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1f03 h ALA 48 CO 0.02 0.20 -0.10 1.04 0.00 0.00 0.00 179.25 180.40 1f03 n GLN 49 N -4.68 0.35 -1.66 0.00 1.13 -0.59 -4.93 117.38 107.00 1f03 n GLN 49 Ca 0.12 -0.08 -0.35 0.00 -1.94 0.00 0.00 57.00 54.75 1f03 n GLN 49 Cb 0.20 -1.50 0.07 0.00 0.11 0.00 0.00 30.24 29.13 1f03 n GLN 49 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1f03 s ALA 50 N -2.71 2.30 0.00 -1.58 0.00 -0.20 -3.98 121.76 115.59 1f03 s ALA 50 Ca 0.23 0.96 0.00 0.00 0.00 0.00 0.00 51.96 53.14 1f03 s ALA 50 Cb 0.19 -3.47 0.00 0.00 0.00 0.00 0.00 23.12 19.84 1f03 s ALA 50 CO 0.51 -1.60 0.00 0.41 0.00 0.00 0.00 175.76 175.08 1f03 n GLY 51 N 0.47 0.79 0.00 0.00 0.00 0.52 -4.78 105.19 102.19 1f03 n GLY 51 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 1f03 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f03 n GLY 52 N -2.27 1.47 3.62 -0.02 0.00 -1.26 -3.11 105.19 103.63 1f03 n GLY 52 Ca 0.00 -0.60 -0.43 0.00 0.00 0.00 0.00 46.02 44.99 1f03 n GLY 52 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1f03 s ASP 53 N 2.00 5.89 -0.12 1.61 2.15 -1.26 -0.59 116.67 126.35 1f03 s ASP 53 Ca 0.00 2.12 0.16 0.00 0.43 0.00 0.00 52.55 55.26 1f03 s ASP 53 Cb 0.00 -2.52 0.30 0.00 -0.30 0.00 0.00 42.92 40.40 1f03 s ASP 53 CO 0.00 -1.58 1.18 0.00 -0.17 0.00 0.00 175.17 174.60 1f03 n ALA 54 N 9.93 2.34 0.42 3.66 0.00 -0.00 -4.85 120.51 132.01 1f03 n ALA 54 Ca 0.25 -2.37 -0.19 0.00 0.00 0.00 0.00 53.44 51.13 1f03 n ALA 54 Cb 0.44 -0.39 -0.10 0.00 0.00 0.00 0.00 19.45 19.40 1f03 n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1f03 h THR 55 N 0.33 0.00 -0.79 0.00 2.02 -1.82 0.13 112.91 112.78 1f03 h THR 55 Ca 0.00 0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.27 1f03 h THR 55 Cb 1.01 0.00 -0.07 0.00 -1.74 0.00 0.00 68.15 67.35 1f03 h THR 55 CO 0.03 0.00 0.44 0.00 0.37 0.00 0.00 175.52 176.36 1f03 h ALA 56 N -1.18 1.12 0.34 6.16 0.00 -1.91 0.10 119.26 123.90 1f03 h ALA 56 Ca -0.10 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 1f03 h ALA 56 Cb 0.95 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1f03 h ALA 56 CO 0.09 0.06 -0.17 -0.97 0.00 0.00 0.00 179.25 178.26 1f03 h ASN 57 N 0.74 -0.42 -0.30 0.00 -0.73 -1.85 0.25 115.58 113.27 1f03 h ASN 57 Ca 0.38 0.02 0.07 0.00 1.87 0.00 0.00 56.30 58.64 1f03 h ASN 57 Cb 0.36 0.11 -0.08 0.00 0.27 0.00 0.00 38.32 38.98 1f03 h ASN 57 CO -0.25 -0.29 -0.26 0.15 -0.37 0.00 0.00 177.43 176.40 1f03 h PHE 58 N -0.48 -0.71 -0.17 0.67 3.57 0.42 -0.25 116.94 120.00 1f03 h PHE 58 Ca -0.04 0.04 -0.20 0.00 3.53 0.00 0.00 57.97 61.30 1f03 h PHE 58 Cb 0.37 0.36 0.00 0.00 2.79 0.00 0.00 35.95 39.47 1f03 h PHE 58 CO -0.06 -0.34 -0.69 1.05 -2.23 0.00 0.00 178.31 176.04 1f03 h GLU 59 N -0.24 0.68 -0.51 1.11 4.11 -0.96 -0.02 114.58 118.75 1f03 h GLU 59 Ca 0.15 -0.51 0.06 0.00 0.07 0.00 0.00 59.36 59.14 1f03 h GLU 59 Cb 0.49 0.09 -0.05 0.00 0.50 0.00 0.00 28.75 29.77 1f03 h GLU 59 CO -0.44 1.13 0.21 0.00 0.07 0.00 0.00 179.01 179.98 1f03 h ALA 60 N 0.74 0.63 0.24 1.06 0.00 -0.25 -0.92 119.26 120.76 1f03 h ALA 60 Ca -0.03 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1f03 h ALA 60 Cb 1.29 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.08 1f03 h ALA 60 CO 0.14 -0.17 -0.12 0.28 0.00 0.00 0.00 179.25 179.38 1f03 h VAL 61 N 0.41 0.78 0.00 0.00 2.07 -1.02 -3.50 116.25 114.99 1f03 h VAL 61 Ca 0.24 -0.09 0.00 0.00 0.82 0.00 0.00 66.70 67.67 1f03 h VAL 61 Cb 0.22 0.83 0.00 0.00 -1.52 0.00 0.00 31.29 30.82 1f03 h VAL 61 CO -0.21 0.02 0.00 0.61 0.02 0.00 0.00 177.57 178.01 1f03 n GLY 62 N -1.11 0.33 3.15 2.17 0.00 -0.03 -5.11 105.19 104.60 1f03 n GLY 62 Ca -0.09 -1.44 -0.12 0.00 0.00 0.00 0.00 46.02 44.37 1f03 n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1f03 s HIS 63 N -1.49 -0.45 1.12 1.61 3.76 -1.26 -4.95 115.29 113.63 1f03 s HIS 63 Ca 0.00 1.00 -0.14 0.00 -0.15 0.00 0.00 55.06 55.77 1f03 s HIS 63 Cb 0.00 0.14 0.25 0.00 1.11 0.00 0.00 32.58 34.08 1f03 s HIS 63 CO 0.00 -0.28 1.06 -1.12 -0.85 0.00 0.00 174.74 173.55 1f03 s SER 64 N 1.31 1.53 0.14 1.40 0.01 -1.26 -4.66 113.70 112.16 1f03 s SER 64 Ca -0.09 1.14 -0.23 0.00 1.31 0.00 0.00 55.95 58.07 1f03 s SER 64 Cb -0.09 -1.75 -0.01 0.00 0.21 0.00 0.00 66.02 64.38 1f03 s SER 64 CO -0.10 -3.81 1.64 0.71 0.41 0.00 0.00 173.24 172.09 1f03 h THR 65 N -2.36 0.46 -0.58 1.44 1.35 -2.02 0.16 112.91 111.36 1f03 h THR 65 Ca -0.55 0.00 0.09 0.00 -0.55 0.00 0.00 66.41 65.40 1f03 h THR 65 Cb 1.33 0.46 -0.11 0.00 -1.73 0.00 0.00 68.15 68.10 1f03 h THR 65 CO 0.50 0.00 -0.44 -0.78 -0.25 0.00 0.00 175.52 174.55 1f03 h ASP 66 N -0.27 -1.53 -0.81 5.36 3.58 -1.99 0.15 116.42 120.91 1f03 h ASP 66 Ca 0.11 0.25 0.03 0.00 0.42 0.00 0.00 57.03 57.83 1f03 h ASP 66 Cb 0.43 0.69 -0.05 0.00 1.72 0.00 0.00 39.33 42.12 1f03 h ASP 66 CO -0.30 -0.34 0.52 0.00 -2.88 0.00 0.00 179.24 176.24 1f03 h ALA 67 N 0.59 1.07 -0.86 -0.78 0.00 -1.72 0.41 119.26 117.97 1f03 h ALA 67 Ca 0.18 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.03 1f03 h ALA 67 Cb 0.56 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 18.03 1f03 h ALA 67 CO -0.69 0.35 0.46 0.00 0.00 0.00 0.00 179.25 179.37 1f03 h ARG 68 N 1.02 1.21 -0.00 0.00 3.08 0.19 0.60 114.38 120.48 1f03 h ARG 68 Ca 0.32 -0.15 -0.25 0.00 0.07 0.00 0.00 59.98 59.97 1f03 h ARG 68 Cb -0.00 -0.23 0.01 0.00 0.08 0.00 0.00 29.97 29.83 1f03 h ARG 68 CO -0.11 0.90 -1.00 0.93 -1.07 0.00 0.00 179.97 179.62 1f03 h GLU 69 N 1.21 0.58 0.05 0.04 4.39 0.62 -3.10 114.58 118.38 1f03 h GLU 69 Ca 0.30 -0.62 0.03 0.00 0.34 0.00 0.00 59.36 59.41 1f03 h GLU 69 Cb 0.05 0.18 -0.04 0.00 -0.10 0.00 0.00 28.75 28.83 1f03 h GLU 69 CO -0.05 1.23 -0.27 1.25 -1.16 0.00 0.00 179.01 180.01 1f03 h LEU 70 N 0.33 -0.80 -0.97 1.33 5.85 -0.12 -2.04 115.31 118.89 1f03 h LEU 70 Ca -0.11 0.10 0.18 0.00 0.84 0.00 0.00 57.88 58.90 1f03 h LEU 70 Cb 1.64 0.32 -0.18 0.00 0.37 0.00 0.00 40.66 42.81 1f03 h LEU 70 CO 0.19 -0.35 -0.28 0.77 -0.34 0.00 0.00 178.44 178.43 1f03 h SER 71 N -0.45 -1.02 -0.69 1.25 4.64 -0.83 0.29 113.55 116.75 1f03 h SER 71 Ca 0.05 0.29 0.10 0.00 -0.47 0.00 0.00 61.79 61.76 1f03 h SER 71 Cb 0.51 0.63 -0.04 0.00 -0.31 0.00 0.00 62.40 63.19 1f03 h SER 71 CO -0.20 -0.31 0.46 0.11 -0.87 0.00 0.00 176.83 176.01 1f03 h LYS 72 N -0.00 0.52 0.00 4.77 1.57 -1.30 0.33 116.57 122.46 1f03 h LYS 72 Ca 0.44 -0.03 -0.00 0.00 -1.87 0.00 0.00 60.65 59.18 1f03 h LYS 72 Cb 0.68 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.88 1f03 h LYS 72 CO -0.99 0.34 -0.02 1.15 -0.57 0.00 0.00 179.45 179.36 1f03 h THR 73 N 0.53 0.70 -0.48 -0.16 2.02 -0.32 -0.33 112.91 114.87 1f03 h THR 73 Ca 0.32 -0.09 0.00 0.00 0.77 0.00 0.00 66.41 67.41 1f03 h THR 73 Cb 0.54 1.05 0.00 0.00 -1.74 0.00 0.00 68.15 68.00 1f03 h THR 73 CO -0.10 0.02 0.00 0.49 0.37 0.00 0.00 175.52 176.30 1f03 n PHE 74 N -4.05 0.62 -1.98 3.16 3.72 0.11 -4.96 117.46 114.08 1f03 n PHE 74 Ca -0.03 -0.32 -0.42 0.00 -0.05 0.00 0.00 57.45 56.63 1f03 n PHE 74 Cb 0.11 -0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.62 1f03 n PHE 74 CO 0.00 0.00 0.00 -1.50 -0.05 0.00 0.00 176.76 175.21 1f03 s ILE 75 N -1.35 2.73 -0.14 4.37 2.07 -0.14 -2.71 121.20 126.04 1f03 s ILE 75 Ca 0.41 0.53 0.13 0.00 -1.41 0.00 0.00 60.65 60.32 1f03 s ILE 75 Cb 0.23 -3.34 -0.19 0.00 0.13 0.00 0.00 42.46 39.30 1f03 s ILE 75 CO 0.32 0.04 0.07 2.30 -1.91 0.00 0.00 174.94 175.77 1f03 n ILE 76 N 3.83 0.93 -2.99 2.00 -5.35 -0.74 -4.93 119.36 112.11 1f03 n ILE 76 Ca 0.13 -0.60 0.00 0.00 -0.27 0.00 0.00 62.75 62.01 1f03 n ILE 76 Cb 0.39 -0.55 0.00 0.00 -1.74 0.00 0.00 39.64 37.74 1f03 n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1f03 n GLY 77 N 2.05 -0.55 3.55 3.28 0.00 -1.21 -4.55 105.19 107.77 1f03 n GLY 77 Ca -0.22 -0.79 -0.26 0.00 0.00 0.00 0.00 46.02 44.75 1f03 n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1f03 s GLU 78 N -0.93 1.83 0.20 1.61 2.02 -1.21 -0.53 118.70 121.68 1f03 s GLU 78 Ca 0.00 -2.01 -0.30 0.00 0.02 0.00 0.00 54.97 52.68 1f03 s GLU 78 Cb 0.00 -1.44 -0.09 0.00 0.10 0.00 0.00 34.13 32.70 1f03 s GLU 78 CO 0.00 -0.04 1.33 -1.17 0.02 0.00 0.00 175.26 175.40 1f03 s LEU 79 N -3.62 4.41 0.27 1.80 2.96 0.54 -0.82 118.68 124.23 1f03 s LEU 79 Ca 0.34 2.43 -0.30 0.00 -0.22 0.00 0.00 54.13 56.38 1f03 s LEU 79 Cb 0.08 -3.61 -0.13 0.00 0.50 0.00 0.00 46.19 43.03 1f03 s LEU 79 CO 0.17 -0.55 1.40 1.57 -1.32 0.00 0.00 176.35 177.61 1f03 n HIS 80 N 2.68 2.28 0.22 5.38 -0.00 0.36 -4.72 115.22 121.42 1f03 n HIS 80 Ca 0.06 0.44 0.03 0.00 -0.00 0.00 0.00 57.72 58.25 1f03 n HIS 80 Cb 0.42 -2.46 0.12 0.00 -0.00 0.00 0.00 29.99 28.07 1f03 n HIS 80 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 1f03 n PRO 81 N 1.63 0.04 0.09 1.57 -0.04 -1.26 -1.17 135.00 135.86 1f03 n PRO 81 Ca 0.09 0.31 -0.06 0.00 -0.04 0.00 0.00 63.50 63.80 1f03 n PRO 81 Cb 0.33 -1.50 -0.01 0.00 -0.04 0.00 0.00 33.50 32.28 1f03 n PRO 81 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1f03 h ASP 82 N 0.00 0.08 0.19 3.54 3.58 -1.98 -3.35 116.42 118.48 1f03 h ASP 82 Ca 0.00 -0.07 -0.01 0.00 0.42 0.00 0.00 57.03 57.37 1f03 h ASP 82 Cb 0.07 -0.03 0.00 0.00 1.72 0.00 0.00 39.33 41.09 1f03 h ASP 82 CO 0.00 0.91 -0.09 -0.78 -2.88 0.00 0.00 179.24 176.40 1f03 h ASP 83 N 0.03 -0.21 0.00 2.28 1.82 -1.50 -3.52 116.42 115.31 1f03 h ASP 83 Ca -0.02 -0.32 0.00 0.00 -0.39 0.00 0.00 57.03 56.30 1f03 h ASP 83 Cb 1.53 0.06 0.00 0.00 0.68 0.00 0.00 39.33 41.59 1f03 h ASP 83 CO 0.12 0.31 0.00 -2.11 -1.61 0.00 0.00 179.24 175.95