#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 5.35 -0.36 0.00 1.01 -1.26 -5.07 120.40 120.07 1f04 s VAL 4 Ca 0.00 0.42 0.04 0.00 0.00 0.00 0.00 61.98 62.43 1f04 s VAL 4 Cb 0.00 -3.53 0.10 0.00 0.00 0.00 0.00 36.38 32.96 1f04 s VAL 4 CO 0.00 0.54 0.08 -0.75 0.00 0.00 0.00 175.10 174.96 1f04 s LYS 5 N -0.52 1.48 0.68 2.72 2.20 -1.26 -5.08 119.74 119.96 1f04 s LYS 5 Ca 0.16 -1.91 -0.17 0.00 -0.36 0.00 0.00 55.97 53.70 1f04 s LYS 5 Cb -0.13 -3.14 -0.03 0.00 -1.51 0.00 0.00 37.83 33.02 1f04 s LYS 5 CO 0.05 -0.96 0.79 0.66 -0.36 0.00 0.00 175.35 175.53 1f04 n TYR 6 N 4.16 0.11 -5.25 4.03 4.01 -1.26 -4.68 117.16 118.28 1f04 n TYR 6 Ca 0.04 0.39 -0.31 0.00 -0.16 0.00 0.00 57.90 57.86 1f04 n TYR 6 Cb 0.41 -2.03 -0.16 0.00 -0.31 0.00 0.00 39.34 37.25 1f04 n TYR 6 CO 0.00 0.00 0.00 0.71 -0.46 0.00 0.00 176.86 177.11 1f04 s TYR 7 N -1.77 2.40 0.57 -0.72 2.02 -0.44 -4.76 117.35 114.65 1f04 s TYR 7 Ca 0.71 -0.51 -0.16 0.00 -0.37 0.00 0.00 57.07 56.75 1f04 s TYR 7 Cb -0.37 -1.55 -0.05 0.00 -0.40 0.00 0.00 41.96 39.59 1f04 s TYR 7 CO 0.52 -0.08 1.03 0.95 -1.57 0.00 0.00 175.55 176.41 1f04 s THR 8 N -0.47 4.04 0.30 -0.71 -4.23 -1.26 -0.76 115.64 112.55 1f04 s THR 8 Ca 0.06 0.98 0.05 0.00 -1.18 0.00 0.00 61.69 61.59 1f04 s THR 8 Cb -0.11 -3.49 0.30 0.00 1.34 0.00 0.00 72.50 70.53 1f04 s THR 8 CO 0.01 -0.56 1.78 0.25 -0.54 0.00 0.00 174.62 175.56 1f04 h LEU 9 N 0.61 0.79 0.41 4.79 6.46 -1.98 -0.34 115.31 126.05 1f04 h LEU 9 Ca -0.47 0.09 -0.01 0.00 -0.12 0.00 0.00 57.88 57.37 1f04 h LEU 9 Cb 1.21 -0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 41.07 1f04 h LEU 9 CO 0.59 0.30 -0.41 -0.08 -0.62 0.00 0.00 178.44 178.22 1f04 h GLU 10 N 0.78 -0.78 -0.50 1.25 4.57 -1.98 0.30 114.58 118.23 1f04 h GLU 10 Ca 0.57 0.05 0.08 0.00 -1.18 0.00 0.00 59.36 58.88 1f04 h GLU 10 Cb 0.85 0.18 -0.07 0.00 -0.16 0.00 0.00 28.75 29.55 1f04 h GLU 10 CO -0.37 -0.52 0.12 0.93 -1.18 0.00 0.00 179.01 177.99 1f04 h GLU 11 N -0.81 0.25 -0.50 1.92 3.07 -1.79 0.93 114.58 117.65 1f04 h GLU 11 Ca -0.05 -0.02 0.06 0.00 -0.50 0.00 0.00 59.36 58.86 1f04 h GLU 11 Cb 0.70 -0.06 -0.05 0.00 -0.84 0.00 0.00 28.75 28.50 1f04 h GLU 11 CO -0.05 0.17 0.20 0.82 -1.40 0.00 0.00 179.01 178.75 1f04 h ILE 12 N 0.26 0.86 -0.15 3.13 1.08 -0.92 -1.24 117.51 120.53 1f04 h ILE 12 Ca 0.25 -0.13 -0.01 0.00 -0.39 0.00 0.00 64.86 64.58 1f04 h ILE 12 Cb 0.32 0.44 -0.01 0.00 -3.07 0.00 0.00 36.82 34.50 1f04 h ILE 12 CO -0.31 0.07 0.06 1.56 -0.69 0.00 0.00 178.15 178.84 1f04 h GLN 13 N 0.39 0.21 0.00 2.37 4.20 0.12 -0.39 115.11 122.01 1f04 h GLN 13 Ca 0.24 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.93 1f04 h GLN 13 Cb 0.23 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 27.97 1f04 h GLN 13 CO -0.23 0.18 0.04 0.87 -0.67 0.00 0.00 178.83 179.02 1f04 h LYS 14 N 0.21 0.00 -3.00 1.46 1.57 0.38 -3.27 116.57 113.92 1f04 h LYS 14 Ca 0.06 0.00 -0.75 0.00 -1.87 0.00 0.00 60.65 58.08 1f04 h LYS 14 Cb 0.04 0.00 -0.32 0.00 0.08 0.00 0.00 32.23 32.04 1f04 h LYS 14 CO -0.01 0.00 0.32 0.72 -0.57 0.00 0.00 179.45 179.92 1f04 n HIS 15 N -3.04 3.46 -2.66 -1.35 8.25 -0.15 -4.66 115.22 115.06 1f04 n HIS 15 Ca -0.03 -3.40 -0.03 0.00 -0.26 0.00 0.00 57.72 53.99 1f04 n HIS 15 Cb 0.11 -1.20 0.11 0.00 1.12 0.00 0.00 29.99 30.13 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 1.69 -1.46 0.00 0.41 0.23 -1.03 -2.38 115.26 112.71 1f04 n ASN 16 Ca 0.25 -2.16 0.00 0.00 -0.53 0.00 0.00 54.58 52.14 1f04 n ASN 16 Cb 0.36 0.74 0.00 0.00 -2.08 0.00 0.00 39.78 38.80 1f04 n ASN 16 CO 0.00 0.00 0.00 -3.20 -0.93 0.00 0.00 177.26 173.13 1f04 n ASN 17 N -1.14 0.00 -0.19 0.53 2.85 -1.26 -4.95 115.26 111.11 1f04 n ASN 17 Ca -0.13 0.00 -0.06 0.00 -0.11 0.00 0.00 54.58 54.28 1f04 n ASN 17 Cb 0.83 0.44 -0.00 0.00 1.24 0.00 0.00 39.78 42.29 1f04 n ASN 17 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 1f04 h SER 18 N 0.00 -1.19 0.00 1.20 0.02 -1.96 -3.44 113.55 108.18 1f04 h SER 18 Ca 0.00 0.22 0.00 0.00 -0.84 0.00 0.00 61.79 61.17 1f04 h SER 18 Cb 0.00 0.58 0.00 0.00 0.14 0.00 0.00 62.40 63.12 1f04 h SER 18 CO 0.00 -0.31 0.00 0.29 -1.14 0.00 0.00 176.83 175.67 1f04 n LYS 19 N -5.43 0.00 -1.48 3.45 5.02 -1.26 -5.10 118.16 113.35 1f04 n LYS 19 Ca 0.03 0.00 -0.42 0.00 -2.02 0.00 0.00 58.31 55.90 1f04 n LYS 19 Cb 0.35 0.00 -0.14 0.00 -0.02 0.00 0.00 35.03 35.22 1f04 n LYS 19 CO 0.00 0.00 0.00 -1.13 -0.52 0.00 0.00 177.40 175.75 1f04 n SER 20 N -1.56 0.47 -4.28 4.39 3.41 -1.26 -4.86 113.62 109.94 1f04 n SER 20 Ca 0.00 0.17 -0.45 0.00 -0.26 0.00 0.00 58.87 58.34 1f04 n SER 20 Cb 0.00 -0.97 -0.04 0.00 -0.26 0.00 0.00 64.21 62.95 1f04 n SER 20 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1f04 s THR 21 N 8.98 5.22 0.52 6.66 2.01 -1.26 -2.48 115.64 135.29 1f04 s THR 21 Ca 1.32 -2.65 0.09 0.00 0.31 0.00 0.00 61.69 60.76 1f04 s THR 21 Cb -1.20 -4.24 0.05 0.00 0.01 0.00 0.00 72.50 67.12 1f04 s THR 21 CO 0.49 -1.01 0.67 0.26 -0.69 0.00 0.00 174.62 174.34 1f04 s TRP 22 N 0.01 1.89 0.00 4.92 0.52 -1.00 -3.04 118.94 122.24 1f04 s TRP 22 Ca 0.19 -0.63 0.00 0.00 0.02 0.00 0.00 56.10 55.67 1f04 s TRP 22 Cb -0.12 -2.22 0.00 0.00 -1.15 0.00 0.00 33.47 29.98 1f04 s TRP 22 CO -0.08 -0.82 0.00 1.47 0.02 0.00 0.00 176.95 177.54 1f04 n LEU 23 N -2.04 0.00 -4.11 2.99 -0.00 -1.24 -0.12 117.00 112.48 1f04 n LEU 23 Ca 0.11 0.00 -0.33 0.00 -0.00 0.00 0.00 56.01 55.79 1f04 n LEU 23 Cb 0.61 0.00 -0.15 0.00 -0.00 0.00 0.00 43.42 43.88 1f04 n LEU 23 CO 0.40 0.00 -0.47 -0.63 -0.00 0.00 0.00 177.39 176.69 1f04 s ILE 24 N -2.00 2.28 -0.41 1.47 1.01 -1.00 -2.97 121.20 119.59 1f04 s ILE 24 Ca 0.00 -1.30 0.01 0.00 0.00 0.00 0.00 60.65 59.37 1f04 s ILE 24 Cb 0.00 -2.19 0.11 0.00 0.01 0.00 0.00 42.46 40.39 1f04 s ILE 24 CO 0.00 0.19 0.15 -0.76 0.00 0.00 0.00 174.94 174.52 1f04 s LEU 25 N 1.21 4.89 -0.82 2.97 1.02 -0.30 -2.38 118.68 125.27 1f04 s LEU 25 Ca -0.03 -2.29 -0.01 0.00 0.02 0.00 0.00 54.13 51.82 1f04 s LEU 25 Cb -0.17 -1.71 -0.01 0.00 0.02 0.00 0.00 46.19 44.32 1f04 s LEU 25 CO -0.07 -0.41 0.69 1.41 0.02 0.00 0.00 176.35 177.99 1f04 n HIS 26 N 4.15 -1.61 -1.49 0.29 8.25 -1.26 -2.85 115.22 120.69 1f04 n HIS 26 Ca 0.03 0.65 -0.17 0.00 -0.26 0.00 0.00 57.72 57.97 1f04 n HIS 26 Cb 0.40 -4.04 -0.07 0.00 1.12 0.00 0.00 29.99 27.40 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 -3.08 0.00 -5.08 4.41 4.01 -1.26 -4.96 117.16 111.20 1f04 n TYR 27 Ca -0.16 0.00 -0.30 0.00 -0.16 0.00 0.00 57.90 57.28 1f04 n TYR 27 Cb 0.61 -3.16 -0.17 0.00 -0.31 0.00 0.00 39.34 36.31 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 -3.43 2.54 -0.13 -0.72 -0.14 -1.13 -0.22 119.74 116.52 1f04 s LYS 28 Ca 0.00 -0.77 -0.15 0.00 -1.36 0.00 0.00 55.97 53.69 1f04 s LYS 28 Cb 0.00 -2.02 -0.05 0.00 -1.68 0.00 0.00 37.83 34.08 1f04 s LYS 28 CO 0.00 0.21 0.35 0.08 -0.76 0.00 0.00 175.35 175.23 1f04 s VAL 29 N 0.23 5.24 -0.13 3.17 1.01 0.77 -1.15 120.40 129.55 1f04 s VAL 29 Ca -0.13 0.68 0.02 0.00 0.00 0.00 0.00 61.98 62.55 1f04 s VAL 29 Cb -0.16 -3.68 0.01 0.00 0.00 0.00 0.00 36.38 32.55 1f04 s VAL 29 CO 0.06 0.41 -0.18 -0.31 0.00 0.00 0.00 175.10 175.08 1f04 s TYR 30 N 0.23 2.30 -0.39 5.22 2.02 -1.16 -1.27 117.35 124.31 1f04 s TYR 30 Ca 0.20 -1.17 -0.21 0.00 -0.37 0.00 0.00 57.07 55.52 1f04 s TYR 30 Cb -0.14 -1.62 0.01 0.00 -0.40 0.00 0.00 41.96 39.81 1f04 s TYR 30 CO 0.07 -0.58 0.68 0.34 -1.57 0.00 0.00 175.55 174.49 1f04 s ASP 31 N 1.03 6.42 -0.15 2.29 2.15 -0.90 -3.67 116.67 123.83 1f04 s ASP 31 Ca -0.04 0.03 0.16 0.00 0.43 0.00 0.00 52.55 53.13 1f04 s ASP 31 Cb -0.15 -2.34 0.32 0.00 -0.30 0.00 0.00 42.92 40.46 1f04 s ASP 31 CO -0.04 -0.70 1.17 0.18 -0.17 0.00 0.00 175.17 175.61 1f04 n LEU 32 N 6.23 2.34 0.15 -1.34 4.32 -1.17 -4.81 117.00 122.72 1f04 n LEU 32 Ca -0.00 -3.25 0.05 0.00 -0.02 0.00 0.00 56.01 52.79 1f04 n LEU 32 Cb 0.48 -0.44 0.49 0.00 -1.62 0.00 0.00 43.42 42.33 1f04 n LEU 32 CO 0.52 0.92 1.00 0.00 -1.22 0.00 0.00 177.39 178.60 1f04 h THR 33 N 0.77 1.10 -0.83 -5.08 1.03 -1.89 0.16 112.91 108.17 1f04 h THR 33 Ca -0.01 -0.41 -0.31 0.00 -0.01 0.00 0.00 66.41 65.67 1f04 h THR 33 Cb 1.04 1.02 -0.19 0.00 -1.07 0.00 0.00 68.15 68.95 1f04 h THR 33 CO 0.00 0.13 0.39 1.17 -0.01 0.00 0.00 175.52 177.21 1f04 n LYS 34 N -4.40 3.30 -0.11 0.00 0.00 -1.26 -4.10 118.16 111.59 1f04 n LYS 34 Ca -0.01 -3.08 0.01 0.00 0.00 0.00 0.00 58.31 55.24 1f04 n LYS 34 Cb 0.17 -2.21 0.02 0.00 0.00 0.00 0.00 35.03 33.00 1f04 n LYS 34 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1f04 n PHE 35 N -0.45 0.00 0.15 5.64 7.35 0.54 -4.86 117.46 125.83 1f04 n PHE 35 Ca 0.47 -0.26 -0.06 0.00 -0.76 0.00 0.00 57.45 56.84 1f04 n PHE 35 Cb 1.49 -0.04 -0.03 0.00 0.35 0.00 0.00 39.48 41.24 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 -0.33 -2.03 -2.13 3.38 -1.67 0.41 115.31 112.93 1f04 h LEU 36 Ca 0.00 0.01 0.09 0.00 0.09 0.00 0.00 57.88 58.07 1f04 h LEU 36 Cb 0.95 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.77 1f04 h LEU 36 CO 0.00 -0.16 0.23 -0.33 0.09 0.00 0.00 178.44 178.28 1f04 h GLU 37 N -0.55 0.00 -0.12 1.13 5.08 -1.92 -1.94 114.58 116.26 1f04 h GLU 37 Ca -0.04 0.00 -0.22 0.00 -1.00 0.00 0.00 59.36 58.10 1f04 h GLU 37 Cb 0.30 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.56 1f04 h GLU 37 CO 0.07 0.00 -0.78 0.93 -1.00 0.00 0.00 179.01 178.22 1f04 h GLU 38 N 0.00 0.68 -6.56 2.33 4.39 -1.87 -3.46 114.58 110.11 1f04 h GLU 38 Ca 0.15 -0.57 -0.52 0.00 0.34 0.00 0.00 59.36 58.75 1f04 h GLU 38 Cb 0.61 0.12 0.04 0.00 -0.10 0.00 0.00 28.75 29.43 1f04 h GLU 38 CO -0.00 1.18 1.05 -1.58 -1.16 0.00 0.00 179.01 178.51 1f04 s HIS 39 N -3.68 2.47 0.18 4.33 2.46 0.14 -4.88 115.29 116.30 1f04 s HIS 39 Ca -0.09 0.17 0.25 0.00 0.47 0.00 0.00 55.06 55.86 1f04 s HIS 39 Cb 0.09 -4.13 1.03 0.00 -0.13 0.00 0.00 32.58 29.44 1f04 s HIS 39 CO 0.89 -4.50 1.87 -1.00 -2.47 0.00 0.00 174.74 169.54 1f04 h PRO 40 N 7.91 0.00 0.00 2.88 0.13 -1.88 -3.39 132.00 137.65 1f04 h PRO 40 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 1f04 h PRO 40 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1f04 h PRO 40 CO 0.95 0.20 0.00 0.41 -0.23 0.00 0.00 178.00 179.33 1f04 n GLY 41 N 0.01 0.18 3.24 1.56 0.00 -1.26 -5.02 105.19 103.90 1f04 n GLY 41 Ca -0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 1f04 n GLY 41 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1f04 s GLY 42 N 0.00 -0.30 0.22 -0.02 0.00 -1.26 -5.03 107.32 100.93 1f04 s GLY 42 Ca 0.00 1.41 -0.07 0.00 0.00 0.00 0.00 44.72 46.06 1f04 s GLY 42 CO 0.00 1.55 1.79 1.05 0.00 0.00 0.00 173.10 177.49 1f04 h GLU 43 N 6.96 1.20 0.43 2.90 4.11 -1.83 -1.53 114.58 126.82 1f04 h GLU 43 Ca -0.36 -0.21 -0.02 0.00 0.07 0.00 0.00 59.36 58.84 1f04 h GLU 43 Cb 1.18 -0.20 -0.00 0.00 0.50 0.00 0.00 28.75 30.23 1f04 h GLU 43 CO 0.30 0.96 -0.23 0.00 0.07 0.00 0.00 179.01 180.11 1f04 h ALA 44 N 1.19 -0.61 -0.67 1.06 0.00 -1.95 0.32 119.26 118.60 1f04 h ALA 44 Ca 0.27 -0.13 0.04 0.00 0.00 0.00 0.00 54.91 55.10 1f04 h ALA 44 Cb 0.19 0.27 -0.05 0.00 0.00 0.00 0.00 17.79 18.21 1f04 h ALA 44 CO -0.03 -0.85 0.39 -0.24 0.00 0.00 0.00 179.25 178.53 1f04 h VAL 45 N -0.62 1.03 -0.97 0.00 3.04 -1.98 0.26 116.25 117.02 1f04 h VAL 45 Ca -0.05 -0.26 0.10 0.00 -1.01 0.00 0.00 66.70 65.48 1f04 h VAL 45 Cb 0.49 0.21 -0.07 0.00 -2.01 0.00 0.00 31.29 29.91 1f04 h VAL 45 CO 0.07 0.14 0.62 0.25 -1.01 0.00 0.00 177.57 177.64 1f04 h LEU 46 N 0.75 0.91 -0.16 3.16 6.46 -0.47 -1.15 115.31 124.81 1f04 h LEU 46 Ca 0.28 0.03 -0.23 0.00 -0.12 0.00 0.00 57.88 57.85 1f04 h LEU 46 Cb 0.11 -0.16 0.01 0.00 -0.73 0.00 0.00 40.66 39.89 1f04 h LEU 46 CO -0.14 0.53 -0.81 -0.09 -0.62 0.00 0.00 178.44 177.31 1f04 h ARG 47 N 1.00 0.77 -0.07 1.25 9.65 0.10 -1.53 114.38 125.55 1f04 h ARG 47 Ca 0.45 -0.65 -0.02 0.00 -1.10 0.00 0.00 59.98 58.67 1f04 h ARG 47 Cb 0.38 0.14 -0.00 0.00 -1.39 0.00 0.00 29.97 29.10 1f04 h ARG 47 CO -0.21 1.25 -0.03 0.00 2.80 0.00 0.00 179.97 183.78 1f04 h ALA 48 N 0.56 0.10 0.00 2.80 0.00 -0.24 -2.85 119.26 119.63 1f04 h ALA 48 Ca -0.06 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1f04 h ALA 48 Cb 1.44 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.20 1f04 h ALA 48 CO 0.16 -0.17 0.00 1.04 0.00 0.00 0.00 179.25 180.29 1f04 n GLN 49 N -4.79 0.19 -1.25 0.00 3.00 -0.46 -4.85 117.38 109.22 1f04 n GLN 49 Ca -0.07 0.31 -0.34 0.00 -0.01 0.00 0.00 57.00 56.89 1f04 n GLN 49 Cb 0.24 -1.79 0.12 0.00 0.00 0.00 0.00 30.24 28.80 1f04 n GLN 49 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1f04 n ALA 50 N -1.74 0.27 -3.74 -1.58 0.00 -0.58 -3.55 120.51 109.60 1f04 n ALA 50 Ca 0.04 -0.25 -0.31 0.00 0.00 0.00 0.00 53.44 52.91 1f04 n ALA 50 Cb 0.30 -2.27 0.03 0.00 0.00 0.00 0.00 19.45 17.51 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 0.63 -1.04 0.00 0.00 0.00 0.83 -4.84 105.19 100.77 1f04 n GLY 51 Ca 0.14 0.46 0.00 0.00 0.00 0.00 0.00 46.02 46.62 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 -1.78 -0.32 3.56 -0.02 0.00 -1.23 -4.52 105.19 100.87 1f04 n GLY 52 Ca -0.13 -0.96 -0.39 0.00 0.00 0.00 0.00 46.02 44.54 1f04 n GLY 52 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1f04 s ASP 53 N 0.00 5.29 0.00 1.61 1.11 -1.26 -2.37 116.67 121.04 1f04 s ASP 53 Ca 0.00 0.70 0.13 0.00 0.18 0.00 0.00 52.55 53.55 1f04 s ASP 53 Cb 0.00 -2.52 0.35 0.00 1.07 0.00 0.00 42.92 41.82 1f04 s ASP 53 CO 0.00 -2.29 1.29 0.00 1.18 0.00 0.00 175.17 175.35 1f04 n ALA 54 N 12.65 2.21 0.31 5.23 0.00 -1.00 -4.70 120.51 135.20 1f04 n ALA 54 Ca 0.24 -1.16 -0.17 0.00 0.00 0.00 0.00 53.44 52.35 1f04 n ALA 54 Cb 0.51 -0.51 -0.09 0.00 0.00 0.00 0.00 19.45 19.37 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 2.39 0.46 -0.31 0.00 2.02 -1.79 0.22 112.91 115.89 1f04 h THR 55 Ca 0.00 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.22 1f04 h THR 55 Cb 0.77 0.46 -0.03 0.00 -1.74 0.00 0.00 68.15 67.60 1f04 h THR 55 CO 0.00 0.00 0.10 0.00 0.37 0.00 0.00 175.52 175.99 1f04 h ALA 56 N -0.27 0.35 0.14 6.16 0.00 -1.90 -0.82 119.26 122.91 1f04 h ALA 56 Ca -0.07 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1f04 h ALA 56 Cb 0.57 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 1f04 h ALA 56 CO 0.12 -0.30 -0.10 -0.91 0.00 0.00 0.00 179.25 178.06 1f04 h ASN 57 N 0.24 -0.26 -0.16 0.00 2.35 -1.80 0.24 115.58 116.19 1f04 h ASN 57 Ca 0.14 0.02 0.05 0.00 -0.55 0.00 0.00 56.30 55.96 1f04 h ASN 57 Cb 0.12 0.08 -0.06 0.00 0.05 0.00 0.00 38.32 38.51 1f04 h ASN 57 CO -0.15 -0.16 -0.30 0.15 -1.65 0.00 0.00 177.43 175.32 1f04 h PHE 58 N -0.24 -0.82 -0.80 1.19 3.04 -0.39 -1.89 116.94 117.03 1f04 h PHE 58 Ca -0.01 0.04 -0.03 0.00 3.98 0.00 0.00 57.97 61.95 1f04 h PHE 58 Cb 0.22 0.38 -0.04 0.00 2.56 0.00 0.00 35.95 39.07 1f04 h PHE 58 CO -0.10 -0.38 0.36 0.93 -2.02 0.00 0.00 178.31 177.11 1f04 h GLU 59 N -0.35 1.16 -0.46 1.11 4.39 -0.92 0.45 114.58 119.96 1f04 h GLU 59 Ca 0.11 -0.18 0.06 0.00 0.34 0.00 0.00 59.36 59.68 1f04 h GLU 59 Cb 0.52 -0.20 -0.05 0.00 -0.10 0.00 0.00 28.75 28.92 1f04 h GLU 59 CO -0.36 0.91 0.16 0.00 -1.16 0.00 0.00 179.01 178.57 1f04 h ALA 60 N 1.19 0.55 0.14 3.43 0.00 -0.01 -1.97 119.26 122.60 1f04 h ALA 60 Ca 0.27 0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 1f04 h ALA 60 Cb 0.15 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1f04 h ALA 60 CO -0.03 -0.22 -0.07 0.28 0.00 0.00 0.00 179.25 179.21 1f04 h VAL 61 N 0.34 0.99 0.00 0.00 2.07 -1.17 -3.50 116.25 114.97 1f04 h VAL 61 Ca 0.21 -0.61 0.00 0.00 0.82 0.00 0.00 66.70 67.13 1f04 h VAL 61 Cb 0.21 1.36 0.00 0.00 -1.52 0.00 0.00 31.29 31.34 1f04 h VAL 61 CO -0.22 0.14 0.00 0.61 0.02 0.00 0.00 177.57 178.13 1f04 n GLY 62 N -0.38 0.08 3.64 2.17 0.00 0.13 -5.11 105.19 105.72 1f04 n GLY 62 Ca -0.09 -1.71 -0.10 0.00 0.00 0.00 0.00 46.02 44.12 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 -2.92 -0.83 1.09 1.61 3.76 -1.26 -4.95 115.29 111.80 1f04 s HIS 63 Ca 0.00 1.85 -0.17 0.00 -0.15 0.00 0.00 55.06 56.59 1f04 s HIS 63 Cb 0.00 0.40 0.24 0.00 1.11 0.00 0.00 32.58 34.34 1f04 s HIS 63 CO 0.00 -0.40 1.19 -1.12 -0.85 0.00 0.00 174.74 173.55 1f04 s SER 64 N 0.82 1.92 0.15 1.40 0.01 -1.26 -4.72 113.70 112.01 1f04 s SER 64 Ca -0.03 0.54 -0.18 0.00 1.31 0.00 0.00 55.95 57.59 1f04 s SER 64 Cb -0.05 -0.75 0.03 0.00 0.21 0.00 0.00 66.02 65.47 1f04 s SER 64 CO -0.08 -3.50 1.71 0.71 0.41 0.00 0.00 173.24 172.49 1f04 h THR 65 N -2.16 0.78 -0.95 1.44 1.35 -2.03 -0.21 112.91 111.13 1f04 h THR 65 Ca -0.45 -0.03 0.09 0.00 -0.55 0.00 0.00 66.41 65.47 1f04 h THR 65 Cb 1.28 0.69 -0.07 0.00 -1.73 0.00 0.00 68.15 68.32 1f04 h THR 65 CO 0.38 0.01 0.61 0.44 -0.25 0.00 0.00 175.52 176.72 1f04 h ASP 66 N 0.08 0.91 -0.04 5.36 5.19 -1.98 -1.29 116.42 124.65 1f04 h ASP 66 Ca 0.14 0.02 -0.01 0.00 -0.62 0.00 0.00 57.03 56.56 1f04 h ASP 66 Cb 0.19 -0.17 -0.00 0.00 0.18 0.00 0.00 39.33 39.53 1f04 h ASP 66 CO -0.24 0.54 -0.02 0.00 -3.12 0.00 0.00 179.24 176.40 1f04 h ALA 67 N 1.52 0.06 0.00 3.45 0.00 -1.51 0.31 119.26 123.08 1f04 h ALA 67 Ca 0.44 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 55.11 1f04 h ALA 67 Cb 0.34 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.11 1f04 h ALA 67 CO -0.19 -0.21 -0.10 0.07 0.00 0.00 0.00 179.25 178.81 1f04 h ARG 68 N -0.29 0.00 0.20 0.00 0.11 -0.82 -0.32 114.38 113.26 1f04 h ARG 68 Ca 0.01 0.00 -0.32 0.00 0.10 0.00 0.00 59.98 59.77 1f04 h ARG 68 Cb 0.44 0.00 0.02 0.00 1.11 0.00 0.00 29.97 31.54 1f04 h ARG 68 CO 0.01 0.10 -1.51 0.93 0.10 0.00 0.00 179.97 179.60 1f04 h GLU 69 N 0.00 0.41 0.23 0.08 4.39 -1.10 -3.27 114.58 115.33 1f04 h GLU 69 Ca -0.00 -0.71 0.00 0.00 0.34 0.00 0.00 59.36 58.99 1f04 h GLU 69 Cb 0.35 0.26 -0.02 0.00 -0.10 0.00 0.00 28.75 29.25 1f04 h GLU 69 CO 0.01 1.34 -0.21 1.25 -1.16 0.00 0.00 179.01 180.24 1f04 h LEU 70 N 0.01 -0.56 -0.91 1.33 5.85 0.07 -2.33 115.31 118.78 1f04 h LEU 70 Ca -0.29 0.05 0.18 0.00 0.84 0.00 0.00 57.88 58.66 1f04 h LEU 70 Cb 2.02 0.19 -0.17 0.00 0.37 0.00 0.00 40.66 43.07 1f04 h LEU 70 CO 0.19 -0.32 -0.23 0.77 -0.34 0.00 0.00 178.44 178.51 1f04 h SER 71 N -0.47 -0.87 -0.87 1.25 4.64 -1.21 0.40 113.55 116.42 1f04 h SER 71 Ca -0.01 0.27 0.18 0.00 -0.47 0.00 0.00 61.79 61.77 1f04 h SER 71 Cb 0.43 0.57 -0.11 0.00 -0.31 0.00 0.00 62.40 62.98 1f04 h SER 71 CO -0.04 -0.30 0.42 0.11 -0.87 0.00 0.00 176.83 176.15 1f04 h LYS 72 N -0.00 0.50 0.00 4.77 1.79 -1.47 0.32 116.57 122.47 1f04 h LYS 72 Ca 0.43 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.87 1f04 h LYS 72 Cb 0.66 -0.11 0.00 0.00 -1.58 0.00 0.00 32.23 31.20 1f04 h LYS 72 CO -0.93 0.33 0.00 1.15 -1.08 0.00 0.00 179.45 178.92 1f04 h THR 73 N 0.51 0.00 -0.22 -0.16 2.02 -0.04 -1.02 112.91 114.01 1f04 h THR 73 Ca 0.51 -0.17 0.00 0.00 0.77 0.00 0.00 66.41 67.53 1f04 h THR 73 Cb 0.86 0.89 0.00 0.00 -1.74 0.00 0.00 68.15 68.16 1f04 h THR 73 CO -0.44 0.00 0.00 0.49 0.37 0.00 0.00 175.52 175.94 1f04 n PHE 74 N -2.49 0.28 -2.05 3.16 3.72 0.96 -4.99 117.46 116.06 1f04 n PHE 74 Ca -0.00 -0.22 -0.42 0.00 -0.05 0.00 0.00 57.45 56.76 1f04 n PHE 74 Cb 0.15 -0.01 -0.03 0.00 -0.94 0.00 0.00 39.48 38.66 1f04 n PHE 74 CO 0.00 0.00 0.00 -1.50 -0.05 0.00 0.00 176.76 175.21 1f04 s ILE 75 N -1.16 3.07 -0.13 4.37 -1.16 -0.33 -2.13 121.20 123.73 1f04 s ILE 75 Ca 0.24 0.70 0.10 0.00 -0.51 0.00 0.00 60.65 61.18 1f04 s ILE 75 Cb 0.15 -3.45 -0.15 0.00 0.61 0.00 0.00 42.46 39.62 1f04 s ILE 75 CO 0.20 0.04 0.02 2.30 -2.81 0.00 0.00 174.94 174.69 1f04 n ILE 76 N 4.19 0.86 -3.95 2.00 -5.35 -0.40 -4.92 119.36 111.80 1f04 n ILE 76 Ca 0.13 -0.51 0.01 0.00 -0.27 0.00 0.00 62.75 62.12 1f04 n ILE 76 Cb 0.41 -0.72 0.00 0.00 -1.74 0.00 0.00 39.64 37.59 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 2.30 0.40 3.67 3.28 0.00 -1.22 -4.82 105.19 108.81 1f04 n GLY 77 Ca -0.21 -0.89 -0.26 0.00 0.00 0.00 0.00 46.02 44.66 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 2.09 0.13 1.61 2.02 -1.26 -0.16 118.70 121.13 1f04 s GLU 78 Ca 0.10 -1.92 -0.30 0.00 0.02 0.00 0.00 54.97 52.87 1f04 s GLU 78 Cb -0.00 -1.85 -0.07 0.00 0.10 0.00 0.00 34.13 32.31 1f04 s GLU 78 CO -0.01 -0.03 1.18 -1.17 0.02 0.00 0.00 175.26 175.25 1f04 s LEU 79 N -3.79 4.42 0.27 1.80 2.96 0.70 -1.33 118.68 123.71 1f04 s LEU 79 Ca 0.37 2.12 -0.30 0.00 -0.22 0.00 0.00 54.13 56.11 1f04 s LEU 79 Cb 0.05 -3.59 -0.13 0.00 0.50 0.00 0.00 46.19 43.01 1f04 s LEU 79 CO 0.20 -0.39 1.32 1.57 -1.32 0.00 0.00 176.35 177.73 1f04 n HIS 80 N 3.07 2.05 0.48 5.38 -0.00 0.06 -4.76 115.22 121.49 1f04 n HIS 80 Ca 0.06 0.51 0.05 0.00 -0.00 0.00 0.00 57.72 58.34 1f04 n HIS 80 Cb 0.46 -2.41 0.27 0.00 -0.00 0.00 0.00 29.99 28.30 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 1.45 0.11 0.13 1.57 -0.04 -1.26 -1.67 135.00 135.29 1f04 n PRO 81 Ca 0.10 0.22 0.00 0.00 -0.04 0.00 0.00 63.50 63.78 1f04 n PRO 81 Cb 0.32 -1.50 0.11 0.00 -0.04 0.00 0.00 33.50 32.39 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 0.00 0.04 3.54 3.58 -1.97 -3.32 116.42 118.29 1f04 h ASP 82 Ca 0.00 0.00 -0.00 0.00 0.42 0.00 0.00 57.03 57.45 1f04 h ASP 82 Cb 0.13 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.18 1f04 h ASP 82 CO 0.00 0.61 -0.02 -0.78 -2.88 0.00 0.00 179.24 176.17 1f04 h ASP 83 N 0.00 -0.04 0.00 2.28 1.82 -1.69 -3.52 116.42 115.27 1f04 h ASP 83 Ca -0.01 -0.53 0.00 0.00 -0.39 0.00 0.00 57.03 56.10 1f04 h ASP 83 Cb 1.28 0.01 0.00 0.00 0.68 0.00 0.00 39.33 41.30 1f04 h ASP 83 CO 0.08 0.53 0.00 0.54 -1.61 0.00 0.00 179.24 178.78