#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f04 s VAL 4 N 0.00 2.86 -0.03 0.00 1.01 -1.26 -5.05 120.40 117.93 1f04 s VAL 4 Ca 0.00 0.69 0.02 0.00 0.00 0.00 0.00 61.98 62.69 1f04 s VAL 4 Cb 0.00 -3.38 0.01 0.00 0.00 0.00 0.00 36.38 33.02 1f04 s VAL 4 CO 0.00 0.04 -0.05 -0.75 0.00 0.00 0.00 175.10 174.33 1f04 s LYS 5 N -2.52 0.72 0.20 2.72 2.47 -1.26 -5.11 119.74 116.97 1f04 s LYS 5 Ca 0.61 -0.16 0.05 0.00 -1.56 0.00 0.00 55.97 54.91 1f04 s LYS 5 Cb -0.33 -0.72 -0.03 0.00 -1.46 0.00 0.00 37.83 35.29 1f04 s LYS 5 CO 0.41 0.01 0.24 0.71 0.16 0.00 0.00 175.35 176.88 1f04 s TYR 6 N 0.47 3.28 -0.01 4.03 1.51 -1.26 -3.53 117.35 121.85 1f04 s TYR 6 Ca -0.06 -0.01 0.02 0.00 -1.01 0.00 0.00 57.07 56.00 1f04 s TYR 6 Cb -0.10 -1.53 -0.00 0.00 -0.11 0.00 0.00 41.96 40.22 1f04 s TYR 6 CO 0.00 0.50 -0.06 0.71 -1.11 0.00 0.00 175.55 175.59 1f04 s TYR 7 N -1.91 0.58 0.56 2.71 2.02 -0.32 -4.80 117.35 116.19 1f04 s TYR 7 Ca 0.33 -0.11 -0.15 0.00 -0.37 0.00 0.00 57.07 56.76 1f04 s TYR 7 Cb -0.09 -0.38 -0.05 0.00 -0.40 0.00 0.00 41.96 41.03 1f04 s TYR 7 CO 0.26 -0.02 1.02 0.95 -1.57 0.00 0.00 175.55 176.19 1f04 s THR 8 N -0.09 4.26 0.24 -0.71 -4.23 -1.26 -0.36 115.64 113.49 1f04 s THR 8 Ca 0.02 1.02 -0.05 0.00 -1.18 0.00 0.00 61.69 61.50 1f04 s THR 8 Cb -0.03 -3.59 0.22 0.00 1.34 0.00 0.00 72.50 70.44 1f04 s THR 8 CO -0.00 -0.68 1.71 0.25 -0.54 0.00 0.00 174.62 175.35 1f04 h LEU 9 N 0.52 0.14 -0.05 4.79 6.46 -1.95 -0.02 115.31 125.20 1f04 h LEU 9 Ca -0.46 0.13 0.01 0.00 -0.12 0.00 0.00 57.88 57.43 1f04 h LEU 9 Cb 1.20 0.14 -0.02 0.00 -0.73 0.00 0.00 40.66 41.25 1f04 h LEU 9 CO 0.60 0.03 -0.15 -0.08 -0.62 0.00 0.00 178.44 178.22 1f04 h GLU 10 N 0.35 -0.14 -0.14 1.25 4.57 -1.93 0.20 114.58 118.74 1f04 h GLU 10 Ca 0.41 0.01 0.05 0.00 -1.18 0.00 0.00 59.36 58.65 1f04 h GLU 10 Cb 0.67 0.03 -0.06 0.00 -0.16 0.00 0.00 28.75 29.24 1f04 h GLU 10 CO -0.46 -0.09 -0.22 0.93 -1.18 0.00 0.00 179.01 177.99 1f04 h GLU 11 N -0.15 -0.26 -0.81 1.92 3.07 -1.85 -2.14 114.58 114.36 1f04 h GLU 11 Ca 0.01 0.02 0.10 0.00 -0.50 0.00 0.00 59.36 58.99 1f04 h GLU 11 Cb 0.18 0.06 -0.07 0.00 -0.84 0.00 0.00 28.75 28.08 1f04 h GLU 11 CO -0.13 -0.17 0.45 0.82 -1.40 0.00 0.00 179.01 178.58 1f04 h ILE 12 N -0.27 0.89 -0.15 3.13 2.04 -0.80 -0.46 117.51 121.90 1f04 h ILE 12 Ca 0.10 -0.26 0.04 0.00 1.00 0.00 0.00 64.86 65.75 1f04 h ILE 12 Cb 0.42 0.07 -0.01 0.00 -0.74 0.00 0.00 36.82 36.56 1f04 h ILE 12 CO -0.29 0.14 0.13 1.56 0.00 0.00 0.00 178.15 179.69 1f04 h GLN 13 N 0.76 0.00 0.00 2.37 1.08 0.51 0.15 115.11 119.98 1f04 h GLN 13 Ca 0.39 0.00 -0.09 0.00 -1.45 0.00 0.00 58.65 57.51 1f04 h GLN 13 Cb 0.38 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.79 1f04 h GLN 13 CO -0.25 0.00 -0.42 0.87 -0.95 0.00 0.00 178.83 178.08 1f04 h LYS 14 N 0.00 0.00 -2.93 1.46 1.57 -0.88 -3.30 116.57 112.50 1f04 h LYS 14 Ca 0.07 0.00 -0.76 0.00 -1.87 0.00 0.00 60.65 58.09 1f04 h LYS 14 Cb 0.34 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 32.49 1f04 h LYS 14 CO -0.00 0.42 2.08 0.72 -0.57 0.00 0.00 179.45 182.10 1f04 n HIS 15 N -3.76 2.69 -1.18 -1.35 8.25 0.04 -4.56 115.22 115.36 1f04 n HIS 15 Ca -0.01 -2.77 0.09 0.00 -0.26 0.00 0.00 57.72 54.77 1f04 n HIS 15 Cb 0.49 -1.79 0.13 0.00 1.12 0.00 0.00 29.99 29.94 1f04 n HIS 15 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1f04 n ASN 16 N 2.34 2.13 -3.94 0.41 0.23 -0.91 -0.77 115.26 114.75 1f04 n ASN 16 Ca 0.51 -3.04 -0.09 0.00 -0.53 0.00 0.00 54.58 51.43 1f04 n ASN 16 Cb 0.29 -0.42 -0.04 0.00 -2.08 0.00 0.00 39.78 37.53 1f04 n ASN 16 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 1f04 s ASN 17 N -2.75 -0.15 -0.28 0.53 3.84 -0.29 -4.80 114.94 111.04 1f04 s ASN 17 Ca 0.30 -0.80 -0.28 0.00 0.21 0.00 0.00 52.86 52.29 1f04 s ASN 17 Cb 0.26 0.62 -0.30 0.00 -0.55 0.00 0.00 41.25 41.28 1f04 s ASN 17 CO 0.02 -1.18 1.71 -1.20 -2.79 0.00 0.00 177.10 173.67 1f04 n SER 18 N -0.39 1.52 0.00 -4.21 7.64 -1.26 -0.80 113.62 116.12 1f04 n SER 18 Ca -0.03 -2.56 0.00 0.00 1.01 0.00 0.00 58.87 57.29 1f04 n SER 18 Cb 0.61 -0.73 0.00 0.00 -1.01 0.00 0.00 64.21 63.08 1f04 n SER 18 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 1f04 n LYS 19 N 7.68 0.00 -3.66 1.43 4.81 -1.26 -5.11 118.16 122.05 1f04 n LYS 19 Ca 0.48 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.78 1f04 n LYS 19 Cb 0.42 0.00 -0.08 0.00 0.02 0.00 0.00 35.03 35.39 1f04 n LYS 19 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1f04 s SER 20 N -1.00 -0.68 -0.44 3.14 0.15 0.02 -5.03 113.70 109.85 1f04 s SER 20 Ca 0.00 1.30 0.02 0.00 0.70 0.00 0.00 55.95 57.97 1f04 s SER 20 Cb 0.00 1.31 0.13 0.00 -1.71 0.00 0.00 66.02 65.75 1f04 s SER 20 CO 0.00 -0.22 0.23 -0.89 1.20 0.00 0.00 173.24 173.56 1f04 s THR 21 N 0.44 1.51 0.34 6.45 2.01 -1.25 -1.13 115.64 124.02 1f04 s THR 21 Ca -0.01 -2.58 0.07 0.00 0.31 0.00 0.00 61.69 59.48 1f04 s THR 21 Cb -0.05 -2.06 -0.01 0.00 0.01 0.00 0.00 72.50 70.39 1f04 s THR 21 CO -0.01 -0.87 0.47 0.26 -0.69 0.00 0.00 174.62 173.78 1f04 s TRP 22 N 0.35 3.07 -0.02 4.92 0.52 0.05 -1.98 118.94 125.83 1f04 s TRP 22 Ca 0.17 -0.25 -0.30 0.00 0.02 0.00 0.00 56.10 55.74 1f04 s TRP 22 Cb -0.24 -2.02 0.11 0.00 -1.15 0.00 0.00 33.47 30.16 1f04 s TRP 22 CO -0.01 -0.04 1.10 -0.48 0.02 0.00 0.00 176.95 177.54 1f04 s LEU 23 N -4.18 -0.18 -0.26 2.99 0.05 -1.12 -0.37 118.68 115.61 1f04 s LEU 23 Ca 0.46 -0.12 -0.04 0.00 0.05 0.00 0.00 54.13 54.48 1f04 s LEU 23 Cb -0.09 1.71 0.02 0.00 -2.05 0.00 0.00 46.19 45.77 1f04 s LEU 23 CO 0.31 -0.49 -0.01 -0.63 -0.55 0.00 0.00 176.35 174.98 1f04 s ILE 24 N -2.78 3.29 -0.25 1.48 1.01 0.52 -1.49 121.20 122.98 1f04 s ILE 24 Ca 0.10 -0.89 -0.02 0.00 0.00 0.00 0.00 60.65 59.85 1f04 s ILE 24 Cb 0.00 -2.68 0.03 0.00 0.01 0.00 0.00 42.46 39.82 1f04 s ILE 24 CO -0.04 0.16 -0.06 -0.76 0.00 0.00 0.00 174.94 174.24 1f04 s LEU 25 N 1.39 3.22 -1.37 2.97 1.02 -0.35 -1.57 118.68 123.99 1f04 s LEU 25 Ca 0.01 -0.89 -0.03 0.00 0.02 0.00 0.00 54.13 53.24 1f04 s LEU 25 Cb -0.17 -1.67 0.02 0.00 0.02 0.00 0.00 46.19 44.40 1f04 s LEU 25 CO -0.02 -0.13 0.74 1.41 0.02 0.00 0.00 176.35 178.37 1f04 n HIS 26 N 4.67 -1.98 -0.67 0.29 8.25 -1.26 -1.01 115.22 123.50 1f04 n HIS 26 Ca -0.16 0.85 0.00 0.00 -0.26 0.00 0.00 57.72 58.15 1f04 n HIS 26 Cb 0.47 -4.24 0.00 0.00 1.12 0.00 0.00 29.99 27.34 1f04 n HIS 26 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1f04 n TYR 27 N -4.38 0.00 -3.72 4.41 4.01 -1.26 -4.97 117.16 111.24 1f04 n TYR 27 Ca -0.22 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.16 1f04 n TYR 27 Cb 0.64 -0.93 -0.07 0.00 -0.31 0.00 0.00 39.34 38.67 1f04 n TYR 27 CO 0.00 0.00 0.00 0.15 -0.46 0.00 0.00 176.86 176.55 1f04 s LYS 28 N -0.61 4.07 -0.13 -0.72 1.02 -0.18 -0.38 119.74 122.81 1f04 s LYS 28 Ca 0.00 -0.14 -0.16 0.00 0.02 0.00 0.00 55.97 55.68 1f04 s LYS 28 Cb 0.00 -3.38 -0.04 0.00 -0.52 0.00 0.00 37.83 33.89 1f04 s LYS 28 CO 0.00 0.38 0.40 0.08 -0.92 0.00 0.00 175.35 175.29 1f04 s VAL 29 N 0.11 5.22 -0.19 3.17 1.01 0.17 -1.21 120.40 128.68 1f04 s VAL 29 Ca 0.11 0.79 0.00 0.00 0.00 0.00 0.00 61.98 62.88 1f04 s VAL 29 Cb -0.12 -3.74 0.04 0.00 0.00 0.00 0.00 36.38 32.57 1f04 s VAL 29 CO 0.00 0.37 -0.08 -0.31 0.00 0.00 0.00 175.10 175.08 1f04 s TYR 30 N 0.44 2.15 -0.32 5.22 2.02 -0.55 -1.87 117.35 124.44 1f04 s TYR 30 Ca 0.22 -1.41 -0.20 0.00 -0.37 0.00 0.00 57.07 55.31 1f04 s TYR 30 Cb -0.14 -1.52 -0.01 0.00 -0.40 0.00 0.00 41.96 39.89 1f04 s TYR 30 CO 0.08 -0.70 0.61 0.34 -1.57 0.00 0.00 175.55 174.31 1f04 s ASP 31 N 1.48 6.46 -0.19 2.29 -1.08 -1.21 -2.78 116.67 121.65 1f04 s ASP 31 Ca -0.01 0.34 0.13 0.00 -0.52 0.00 0.00 52.55 52.49 1f04 s ASP 31 Cb -0.16 -2.32 0.40 0.00 -1.46 0.00 0.00 42.92 39.38 1f04 s ASP 31 CO -0.08 -0.49 1.21 0.18 0.52 0.00 0.00 175.17 176.51 1f04 n LEU 32 N 5.88 2.54 -0.25 -1.34 4.32 -0.84 -4.88 117.00 122.43 1f04 n LEU 32 Ca -0.02 -3.66 0.03 0.00 -0.02 0.00 0.00 56.01 52.34 1f04 n LEU 32 Cb 0.49 -0.48 0.16 0.00 -1.62 0.00 0.00 43.42 41.96 1f04 n LEU 32 CO 0.46 1.25 1.03 0.00 -1.22 0.00 0.00 177.39 178.91 1f04 h THR 33 N 1.24 0.75 0.00 -5.08 1.03 -1.92 0.14 112.91 109.07 1f04 h THR 33 Ca -0.01 -0.17 0.00 0.00 -0.01 0.00 0.00 66.41 66.21 1f04 h THR 33 Cb 1.05 0.20 0.00 0.00 -1.07 0.00 0.00 68.15 68.33 1f04 h THR 33 CO 0.01 0.09 0.00 1.17 -0.01 0.00 0.00 175.52 176.78 1f04 n LYS 34 N -4.94 0.98 -0.07 0.00 4.81 -1.26 -3.55 118.16 114.12 1f04 n LYS 34 Ca 0.12 0.00 0.03 0.00 -0.87 0.00 0.00 58.31 57.60 1f04 n LYS 34 Cb 0.34 -1.40 0.05 0.00 0.02 0.00 0.00 35.03 34.03 1f04 n LYS 34 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1f04 n PHE 35 N -0.90 0.00 0.43 5.64 7.35 0.47 -4.78 117.46 125.67 1f04 n PHE 35 Ca 0.19 -0.56 -0.18 0.00 -0.76 0.00 0.00 57.45 56.14 1f04 n PHE 35 Cb 0.09 -0.08 -0.09 0.00 0.35 0.00 0.00 39.48 39.75 1f04 n PHE 35 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 1f04 h LEU 36 N 0.00 -0.92 -1.44 -2.13 3.38 -1.56 0.25 115.31 112.89 1f04 h LEU 36 Ca 0.00 0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.00 1f04 h LEU 36 Cb 0.83 0.24 -0.03 0.00 0.09 0.00 0.00 40.66 41.79 1f04 h LEU 36 CO 0.00 -0.61 0.38 -0.33 0.09 0.00 0.00 178.44 177.97 1f04 h GLU 37 N -1.17 0.75 -0.45 1.13 3.07 -1.89 -2.61 114.58 113.41 1f04 h GLU 37 Ca -0.11 -0.05 -0.13 0.00 -0.50 0.00 0.00 59.36 58.57 1f04 h GLU 37 Cb 0.84 -0.17 -0.01 0.00 -0.84 0.00 0.00 28.75 28.57 1f04 h GLU 37 CO 0.18 0.50 -0.24 0.93 -1.40 0.00 0.00 179.01 178.98 1f04 h GLU 38 N 0.77 0.93 -6.14 2.33 5.08 -1.81 -3.43 114.58 112.32 1f04 h GLU 38 Ca 0.21 -0.40 -0.58 0.00 -1.00 0.00 0.00 59.36 57.59 1f04 h GLU 38 Cb -0.09 -0.03 0.01 0.00 0.50 0.00 0.00 28.75 29.14 1f04 h GLU 38 CO -0.04 1.06 1.37 1.58 -1.00 0.00 0.00 179.01 181.98 1f04 n HIS 39 N -4.10 2.16 0.03 4.33 -0.00 0.85 -4.86 115.22 113.63 1f04 n HIS 39 Ca -0.00 -0.18 -0.02 0.00 0.46 0.00 0.00 57.72 57.97 1f04 n HIS 39 Cb 0.46 -2.74 0.24 0.00 -0.12 0.00 0.00 29.99 27.83 1f04 n HIS 39 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 1f04 h PRO 40 N 12.93 0.43 -2.15 1.57 0.13 -1.86 -3.27 132.00 139.78 1f04 h PRO 40 Ca -0.44 -0.15 -0.12 0.00 -0.87 0.00 0.00 66.00 64.42 1f04 h PRO 40 Cb 1.25 -0.03 -0.05 0.00 0.13 0.00 0.00 31.00 32.30 1f04 h PRO 40 CO 0.96 0.63 -0.18 0.41 -0.23 0.00 0.00 178.00 179.59 1f04 n GLY 41 N -0.47 2.54 0.49 1.56 0.00 -1.26 -4.79 105.19 103.26 1f04 n GLY 41 Ca -0.00 -0.79 0.00 0.00 0.00 0.00 0.00 46.02 45.22 1f04 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f04 n GLY 42 N 2.39 -3.72 0.14 -0.02 0.00 -1.23 -4.40 105.19 98.34 1f04 n GLY 42 Ca 0.28 -0.79 -0.12 0.00 0.00 0.00 0.00 46.02 45.38 1f04 n GLY 42 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1f04 h GLU 43 N 0.44 -0.24 -0.57 1.61 -0.00 -1.73 -2.39 114.58 111.71 1f04 h GLU 43 Ca 0.00 0.02 0.12 0.00 -0.00 0.00 0.00 59.36 59.49 1f04 h GLU 43 Cb 0.00 0.05 -0.10 0.00 -0.00 0.00 0.00 28.75 28.71 1f04 h GLU 43 CO 0.00 0.14 -0.04 0.00 -0.00 0.00 0.00 179.01 179.12 1f04 h ALA 44 N -0.05 0.51 0.04 1.06 0.00 -1.92 0.21 119.26 119.12 1f04 h ALA 44 Ca -0.03 0.19 0.02 0.00 0.00 0.00 0.00 54.91 55.09 1f04 h ALA 44 Cb 0.50 0.34 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 1f04 h ALA 44 CO 0.04 -0.40 -0.18 0.28 0.00 0.00 0.00 179.25 178.99 1f04 h VAL 45 N 0.08 0.57 -0.77 0.00 2.07 -1.82 0.27 116.25 116.67 1f04 h VAL 45 Ca 0.29 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.81 1f04 h VAL 45 Cb 0.46 0.57 -0.04 0.00 -1.52 0.00 0.00 31.29 30.77 1f04 h VAL 45 CO -0.52 0.00 0.45 0.25 0.02 0.00 0.00 177.57 177.78 1f04 h LEU 46 N -0.32 0.93 -0.41 2.57 5.85 -0.88 -2.69 115.31 120.35 1f04 h LEU 46 Ca 0.04 -0.07 -0.03 0.00 0.84 0.00 0.00 57.88 58.66 1f04 h LEU 46 Cb 0.37 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.15 1f04 h LEU 46 CO -0.14 0.73 0.14 -0.09 -0.34 0.00 0.00 178.44 178.73 1f04 h ARG 47 N 1.05 0.63 -0.83 1.25 2.43 -0.03 -2.07 114.38 116.81 1f04 h ARG 47 Ca 0.27 -0.13 0.03 0.00 -0.81 0.00 0.00 59.98 59.34 1f04 h ARG 47 Cb -0.02 -0.09 -0.05 0.00 -0.42 0.00 0.00 29.97 29.39 1f04 h ARG 47 CO -0.05 0.62 0.55 0.00 -1.51 0.00 0.00 179.97 179.58 1f04 h ALA 48 N 0.98 1.46 -0.00 2.80 0.00 -0.23 -0.46 119.26 123.81 1f04 h ALA 48 Ca 0.13 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1f04 h ALA 48 Cb 0.24 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.73 1f04 h ALA 48 CO -0.01 0.47 -0.17 1.04 0.00 0.00 0.00 179.25 180.58 1f04 n GLN 49 N -4.43 0.47 -1.70 0.00 1.13 -1.04 -4.91 117.38 106.90 1f04 n GLN 49 Ca 0.10 -0.18 -0.40 0.00 -1.94 0.00 0.00 57.00 54.59 1f04 n GLN 49 Cb 0.08 -1.50 0.03 0.00 0.11 0.00 0.00 30.24 28.96 1f04 n GLN 49 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1f04 n ALA 50 N -1.11 1.22 0.00 -1.58 0.00 -0.18 -4.10 120.51 114.76 1f04 n ALA 50 Ca 0.11 0.17 0.00 0.00 0.00 0.00 0.00 53.44 53.73 1f04 n ALA 50 Cb 0.30 -2.27 0.00 0.00 0.00 0.00 0.00 19.45 17.48 1f04 n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1f04 n GLY 51 N 0.87 3.30 0.00 0.00 0.00 0.50 -4.69 105.19 105.17 1f04 n GLY 51 Ca 0.09 -0.83 0.00 0.00 0.00 0.00 0.00 46.02 45.28 1f04 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f04 n GLY 52 N 0.00 0.81 3.51 -0.02 0.00 -1.26 -1.50 105.19 106.73 1f04 n GLY 52 Ca 0.00 0.21 -0.48 0.00 0.00 0.00 0.00 46.02 45.75 1f04 n GLY 52 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1f04 n ASP 53 N 0.00 2.59 -0.61 1.61 2.03 -1.26 -0.35 116.55 120.56 1f04 n ASP 53 Ca 0.00 0.38 0.06 0.00 0.52 0.00 0.00 54.79 55.74 1f04 n ASP 53 Cb 0.00 -1.37 0.11 0.00 -0.72 0.00 0.00 41.12 39.15 1f04 n ASP 53 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1f04 n ALA 54 N 10.25 2.69 0.11 -1.67 0.00 -0.61 -4.88 120.51 126.40 1f04 n ALA 54 Ca 0.36 -2.49 -0.13 0.00 0.00 0.00 0.00 53.44 51.18 1f04 n ALA 54 Cb 0.31 -0.47 -0.08 0.00 0.00 0.00 0.00 19.45 19.21 1f04 n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1f04 h THR 55 N 3.03 0.89 -0.21 0.00 2.02 -1.81 0.87 112.91 117.70 1f04 h THR 55 Ca -0.05 -0.43 0.05 0.00 0.77 0.00 0.00 66.41 66.75 1f04 h THR 55 Cb 1.26 1.15 -0.05 0.00 -1.74 0.00 0.00 68.15 68.76 1f04 h THR 55 CO 0.02 0.10 -0.12 0.00 0.37 0.00 0.00 175.52 175.89 1f04 h ALA 56 N 0.28 0.05 0.09 6.16 0.00 -1.91 -0.28 119.26 123.66 1f04 h ALA 56 Ca -0.03 0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 1f04 h ALA 56 Cb 0.36 0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.43 1f04 h ALA 56 CO 0.04 -0.54 -0.05 -0.91 0.00 0.00 0.00 179.25 177.80 1f04 h ASN 57 N -0.10 -0.11 -0.50 0.00 4.21 -1.90 0.26 115.58 117.45 1f04 h ASN 57 Ca 0.12 -0.02 0.10 0.00 1.21 0.00 0.00 56.30 57.71 1f04 h ASN 57 Cb 0.28 0.03 -0.09 0.00 -1.12 0.00 0.00 38.32 37.42 1f04 h ASN 57 CO -0.27 -0.05 -0.06 0.15 -1.29 0.00 0.00 177.43 175.91 1f04 h PHE 58 N -0.15 -0.14 -0.50 1.19 3.57 -0.51 -1.02 116.94 119.38 1f04 h PHE 58 Ca -0.01 0.04 -0.13 0.00 3.53 0.00 0.00 57.97 61.40 1f04 h PHE 58 Cb 0.12 0.14 -0.01 0.00 2.79 0.00 0.00 35.95 38.98 1f04 h PHE 58 CO -0.06 -0.16 -0.20 0.93 -2.23 0.00 0.00 178.31 176.59 1f04 h GLU 59 N 0.06 1.02 0.11 1.11 4.39 -0.83 -3.22 114.58 117.21 1f04 h GLU 59 Ca 0.25 -0.42 0.01 0.00 0.34 0.00 0.00 59.36 59.53 1f04 h GLU 59 Cb 0.38 -0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 28.96 1f04 h GLU 59 CO -0.46 1.11 -0.19 0.00 -1.16 0.00 0.00 179.01 178.31 1f04 h ALA 60 N 0.88 -0.32 -0.25 3.43 0.00 0.24 -1.71 119.26 121.53 1f04 h ALA 60 Ca 0.12 -0.03 -0.70 0.00 0.00 0.00 0.00 54.91 54.30 1f04 h ALA 60 Cb 0.78 0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.83 1f04 h ALA 60 CO 0.06 -0.72 3.26 1.33 0.00 0.00 0.00 179.25 183.19 1f04 n VAL 61 N -5.31 4.56 -0.96 0.00 0.24 -0.45 -4.93 118.33 111.48 1f04 n VAL 61 Ca -0.07 -3.26 -0.23 0.00 -2.04 0.00 0.00 64.34 58.74 1f04 n VAL 61 Cb 0.23 -2.43 -0.11 0.00 -1.47 0.00 0.00 33.84 30.06 1f04 n VAL 61 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1f04 n GLY 62 N 2.98 -0.32 3.77 7.63 0.00 -0.64 -4.86 105.19 113.74 1f04 n GLY 62 Ca 0.70 0.54 -0.38 0.00 0.00 0.00 0.00 46.02 46.88 1f04 n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1f04 s HIS 63 N 4.23 2.74 1.12 1.61 3.76 -1.25 -5.03 115.29 122.47 1f04 s HIS 63 Ca 0.86 1.48 -0.19 0.00 -0.15 0.00 0.00 55.06 57.07 1f04 s HIS 63 Cb -0.74 -3.52 0.28 0.00 1.11 0.00 0.00 32.58 29.71 1f04 s HIS 63 CO 0.33 -1.91 0.99 0.45 -0.85 0.00 0.00 174.74 173.76 1f04 n SER 64 N -0.49 -1.99 0.00 1.40 2.88 -1.26 -4.69 113.62 109.48 1f04 n SER 64 Ca 0.07 -1.11 0.00 0.00 -1.33 0.00 0.00 58.87 56.50 1f04 n SER 64 Cb 0.47 -0.91 0.00 0.00 -0.75 0.00 0.00 64.21 63.01 1f04 n SER 64 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1f04 n THR 65 N -4.64 0.00 -0.32 2.46 -2.24 -1.26 -0.51 114.28 107.76 1f04 n THR 65 Ca 0.14 1.31 0.10 0.00 -2.27 0.00 0.00 64.05 63.32 1f04 n THR 65 Cb 0.53 -2.29 0.21 0.00 -2.10 0.00 0.00 70.33 66.68 1f04 n THR 65 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1f04 h ASP 66 N 0.00 -0.58 -0.29 3.42 1.82 -1.98 0.13 116.42 118.94 1f04 h ASP 66 Ca 0.00 0.26 0.02 0.00 -0.39 0.00 0.00 57.03 56.92 1f04 h ASP 66 Cb 0.00 0.49 -0.02 0.00 0.68 0.00 0.00 39.33 40.47 1f04 h ASP 66 CO 0.00 -0.30 0.15 0.00 -1.61 0.00 0.00 179.24 177.47 1f04 h ALA 67 N 1.91 0.35 -0.07 -0.78 0.00 -1.91 0.35 119.26 119.11 1f04 h ALA 67 Ca 0.51 0.01 -0.14 0.00 0.00 0.00 0.00 54.91 55.29 1f04 h ALA 67 Cb 0.95 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 1f04 h ALA 67 CO -0.88 -0.24 -0.56 0.07 0.00 0.00 0.00 179.25 177.64 1f04 h ARG 68 N 0.31 0.21 -0.18 0.00 0.11 0.16 -2.91 114.38 112.08 1f04 h ARG 68 Ca 0.12 -0.13 -0.10 0.00 0.10 0.00 0.00 59.98 59.97 1f04 h ARG 68 Cb 0.03 0.02 -0.00 0.00 1.11 0.00 0.00 29.97 31.13 1f04 h ARG 68 CO -0.08 0.72 -0.27 0.93 0.10 0.00 0.00 179.97 181.37 1f04 h GLU 69 N 0.16 0.50 -0.73 0.08 4.39 -0.44 -3.17 114.58 115.37 1f04 h GLU 69 Ca -0.00 -0.30 0.13 0.00 0.34 0.00 0.00 59.36 59.53 1f04 h GLU 69 Cb 1.04 0.03 -0.14 0.00 -0.10 0.00 0.00 28.75 29.58 1f04 h GLU 69 CO 0.09 0.89 -0.28 1.25 -1.16 0.00 0.00 179.01 179.80 1f04 h LEU 70 N 0.15 -1.02 -0.70 1.33 5.85 -0.27 0.13 115.31 120.79 1f04 h LEU 70 Ca 0.02 0.24 0.15 0.00 0.84 0.00 0.00 57.88 59.13 1f04 h LEU 70 Cb 0.84 0.56 -0.13 0.00 0.37 0.00 0.00 40.66 42.31 1f04 h LEU 70 CO 0.06 -0.28 -0.14 -1.54 -0.34 0.00 0.00 178.44 176.20 1f04 n SER 71 N -5.47 -0.22 -0.02 1.25 3.41 -1.10 -0.35 113.62 111.11 1f04 n SER 71 Ca 0.08 1.21 0.03 0.00 -0.26 0.00 0.00 58.87 59.92 1f04 n SER 71 Cb 0.38 -0.38 0.37 0.00 -0.26 0.00 0.00 64.21 64.33 1f04 n SER 71 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1f04 h LYS 72 N 0.00 0.58 0.00 4.33 1.57 -0.87 0.39 116.57 122.56 1f04 h LYS 72 Ca 0.36 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 59.07 1f04 h LYS 72 Cb 0.59 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 32.78 1f04 h LYS 72 CO -0.71 0.44 -0.04 1.15 -0.57 0.00 0.00 179.45 179.71 1f04 h THR 73 N 0.58 0.78 -0.35 -0.16 2.02 -0.79 -1.09 112.91 113.90 1f04 h THR 73 Ca 0.15 -0.17 0.00 0.00 0.77 0.00 0.00 66.41 67.16 1f04 h THR 73 Cb 0.03 1.10 0.00 0.00 -1.74 0.00 0.00 68.15 67.54 1f04 h THR 73 CO -0.02 0.04 0.00 0.49 0.37 0.00 0.00 175.52 176.40 1f04 n PHE 74 N -4.12 0.45 -1.88 3.16 3.01 0.13 -4.95 117.46 113.25 1f04 n PHE 74 Ca -0.03 -0.22 -0.42 0.00 1.01 0.00 0.00 57.45 57.79 1f04 n PHE 74 Cb 0.13 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.57 1f04 n PHE 74 CO 0.00 0.00 0.00 -1.50 1.01 0.00 0.00 176.76 176.27 1f04 s ILE 75 N -1.55 2.74 -0.24 4.37 2.07 -0.42 -3.29 121.20 124.89 1f04 s ILE 75 Ca 0.37 0.37 0.21 0.00 -1.41 0.00 0.00 60.65 60.20 1f04 s ILE 75 Cb 0.22 -3.24 -0.31 0.00 0.13 0.00 0.00 42.46 39.26 1f04 s ILE 75 CO 0.31 0.01 0.56 2.30 -1.91 0.00 0.00 174.94 176.20 1f04 n ILE 76 N 4.42 0.00 0.00 2.00 -5.35 -0.78 -4.97 119.36 114.68 1f04 n ILE 76 Ca 0.15 -0.38 0.00 0.00 -0.27 0.00 0.00 62.75 62.25 1f04 n ILE 76 Cb 0.39 0.23 0.00 0.00 -1.74 0.00 0.00 39.64 38.52 1f04 n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1f04 n GLY 77 N 1.33 -0.03 3.41 3.28 0.00 -1.22 -4.40 105.19 107.57 1f04 n GLY 77 Ca -0.02 -0.99 -0.20 0.00 0.00 0.00 0.00 46.02 44.80 1f04 n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1f04 s GLU 78 N -2.00 1.57 0.25 1.61 2.02 -1.23 -0.66 118.70 120.26 1f04 s GLU 78 Ca 0.00 -1.85 -0.30 0.00 0.02 0.00 0.00 54.97 52.84 1f04 s GLU 78 Cb 0.00 -0.78 -0.11 0.00 0.10 0.00 0.00 34.13 33.34 1f04 s GLU 78 CO 0.00 -0.17 1.52 -1.17 0.02 0.00 0.00 175.26 175.46 1f04 s LEU 79 N -3.44 4.37 0.32 1.80 2.96 0.49 -1.17 118.68 124.02 1f04 s LEU 79 Ca 0.35 2.76 -0.29 0.00 -0.22 0.00 0.00 54.13 56.74 1f04 s LEU 79 Cb 0.08 -3.62 -0.12 0.00 0.50 0.00 0.00 46.19 43.02 1f04 s LEU 79 CO 0.14 -0.80 1.32 1.57 -1.32 0.00 0.00 176.35 177.26 1f04 n HIS 80 N 2.57 2.28 0.19 5.38 -0.00 0.52 -4.69 115.22 121.47 1f04 n HIS 80 Ca 0.09 0.53 0.02 0.00 -0.00 0.00 0.00 57.72 58.35 1f04 n HIS 80 Cb 0.39 -2.43 0.11 0.00 -0.00 0.00 0.00 29.99 28.06 1f04 n HIS 80 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 1f04 n PRO 81 N 0.83 0.03 0.07 1.57 -0.04 -1.26 -1.33 135.00 134.87 1f04 n PRO 81 Ca 0.06 0.33 -0.08 0.00 -0.04 0.00 0.00 63.50 63.77 1f04 n PRO 81 Cb 0.35 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.19 1f04 n PRO 81 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1f04 h ASP 82 N 0.00 0.05 0.31 3.54 3.58 -1.97 -3.37 116.42 118.55 1f04 h ASP 82 Ca 0.00 -0.06 -0.02 0.00 0.42 0.00 0.00 57.03 57.38 1f04 h ASP 82 Cb 0.06 -0.02 0.00 0.00 1.72 0.00 0.00 39.33 41.10 1f04 h ASP 82 CO 0.00 1.04 -0.15 -0.78 -2.88 0.00 0.00 179.24 176.47 1f04 h ASP 83 N 0.01 -0.35 0.00 2.28 1.82 -1.57 -3.52 116.42 115.09 1f04 h ASP 83 Ca -0.02 0.01 0.00 0.00 -0.39 0.00 0.00 57.03 56.63 1f04 h ASP 83 Cb 1.79 0.09 0.00 0.00 0.68 0.00 0.00 39.33 41.89 1f04 h ASP 83 CO 0.14 0.08 0.00 -2.11 -1.61 0.00 0.00 179.24 175.74