#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 3.83 -0.15 0.00 0.11 -1.26 -5.06 120.40 117.87 1f04 s VAL 4 Ca 0.00 1.52 -0.07 0.00 -2.93 0.00 0.00 61.98 60.51 1f04 s VAL 4 Cb 0.00 -3.84 -0.04 0.00 -1.53 0.00 0.00 36.38 30.97 1f04 s VAL 4 CO 0.00 0.12 0.07 -0.75 -3.33 0.00 0.00 175.10 171.22 1f04 s LYS 5 N -2.15 3.70 0.41 1.54 2.20 -1.26 -5.06 119.74 119.12 1f04 s LYS 5 Ca 0.53 -0.30 -0.02 0.00 -0.36 0.00 0.00 55.97 55.82 1f04 s LYS 5 Cb -0.23 -3.15 -0.03 0.00 -1.51 0.00 0.00 37.83 32.91 1f04 s LYS 5 CO 0.29 0.47 0.66 0.71 -0.36 0.00 0.00 175.35 177.12 1f04 s TYR 6 N -0.17 3.51 -0.00 4.03 1.51 -1.26 -3.79 117.35 121.17 1f04 s TYR 6 Ca 0.08 0.54 0.04 0.00 -1.01 0.00 0.00 57.07 56.72 1f04 s TYR 6 Cb -0.12 -2.10 -0.01 0.00 -0.11 0.00 0.00 41.96 39.62 1f04 s TYR 6 CO 0.01 -0.09 -0.13 0.71 -1.11 0.00 0.00 175.55 174.94 1f04 s TYR 7 N -2.52 1.18 0.61 2.71 2.02 0.04 -4.79 117.35 116.59 1f04 s TYR 7 Ca 0.44 -0.24 -0.13 0.00 -0.37 0.00 0.00 57.07 56.77 1f04 s TYR 7 Cb -0.10 -0.75 -0.04 0.00 -0.40 0.00 0.00 41.96 40.67 1f04 s TYR 7 CO 0.40 -0.01 1.03 0.95 -1.57 0.00 0.00 175.55 176.35 1f04 s THR 8 N -0.36 4.27 0.23 -0.71 -4.23 -1.26 -0.42 115.64 113.16 1f04 s THR 8 Ca 0.05 0.90 -0.06 0.00 -1.18 0.00 0.00 61.69 61.40 1f04 s THR 8 Cb -0.05 -3.59 0.20 0.00 1.34 0.00 0.00 72.50 70.40 1f04 s THR 8 CO -0.00 -0.81 1.72 0.25 -0.54 0.00 0.00 174.62 175.24 1f04 h LEU 9 N 0.06 0.18 0.07 4.79 6.46 -1.94 -0.32 115.31 124.61 1f04 h LEU 9 Ca -0.45 0.11 0.01 0.00 -0.12 0.00 0.00 57.88 57.42 1f04 h LEU 9 Cb 1.20 0.11 -0.02 0.00 -0.73 0.00 0.00 40.66 41.22 1f04 h LEU 9 CO 0.59 0.07 -0.25 -0.08 -0.62 0.00 0.00 178.44 178.15 1f04 h GLU 10 N 0.38 -0.35 -0.48 1.25 4.57 -1.92 0.22 114.58 118.24 1f04 h GLU 10 Ca 0.38 0.02 0.10 0.00 -1.18 0.00 0.00 59.36 58.69 1f04 h GLU 10 Cb 0.58 0.08 -0.09 0.00 -0.16 0.00 0.00 28.75 29.16 1f04 h GLU 10 CO -0.41 -0.24 -0.13 0.93 -1.18 0.00 0.00 179.01 177.99 1f04 h GLU 11 N -0.37 -0.00 -0.55 1.92 3.07 -1.85 -1.49 114.58 115.31 1f04 h GLU 11 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 1f04 h GLU 11 Cb 0.37 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.25 1f04 h GLU 11 CO -0.13 -0.00 0.35 0.82 -1.40 0.00 0.00 179.01 178.64 1f04 h ILE 12 N -0.00 1.15 -0.70 3.13 2.04 -0.85 -2.89 117.51 119.39 1f04 h ILE 12 Ca 0.23 -0.30 0.12 0.00 1.00 0.00 0.00 64.86 65.91 1f04 h ILE 12 Cb 0.36 0.37 -0.09 0.00 -0.74 0.00 0.00 36.82 36.72 1f04 h ILE 12 CO -0.50 0.15 0.27 1.56 0.00 0.00 0.00 178.15 179.62 1f04 h GLN 13 N 0.74 0.42 -0.75 2.37 1.08 0.49 0.84 115.11 120.29 1f04 h GLN 13 Ca 0.20 -0.02 0.14 0.00 -1.45 0.00 0.00 58.65 57.52 1f04 h GLN 13 Cb -0.06 -0.09 -0.05 0.00 -0.05 0.00 0.00 27.48 27.23 1f04 h GLN 13 CO -0.04 0.27 0.50 0.87 -0.95 0.00 0.00 178.83 179.49 1f04 h LYS 14 N 0.43 0.43 -3.52 1.46 1.57 -1.24 -3.12 116.57 112.57 1f04 h LYS 14 Ca 0.37 -0.03 -0.72 0.00 -1.87 0.00 0.00 60.65 58.41 1f04 h LYS 14 Cb 0.53 -0.10 -0.06 0.00 0.08 0.00 0.00 32.23 32.68 1f04 h LYS 14 CO -0.37 0.28 2.97 0.72 -0.57 0.00 0.00 179.45 182.48 1f04 n HIS 15 N -4.48 3.05 0.00 -1.35 8.25 0.29 -3.88 115.22 117.10 1f04 n HIS 15 Ca 0.14 -2.94 0.00 0.00 -0.26 0.00 0.00 57.72 54.66 1f04 n HIS 15 Cb 0.51 -2.33 0.00 0.00 1.12 0.00 0.00 29.99 29.29 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 4.57 0.89 -0.08 0.41 0.23 -0.82 -0.64 115.26 119.82 1f04 n ASN 16 Ca 0.56 0.00 -0.15 0.00 -0.53 0.00 0.00 54.58 54.46 1f04 n ASN 16 Cb 0.33 0.00 -0.05 0.00 -2.08 0.00 0.00 39.78 37.98 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 -2.27 1.49 -0.18 0.53 5.15 -1.25 -4.70 115.26 114.02 1f04 n ASN 17 Ca 0.00 0.25 -0.02 0.00 -0.60 0.00 0.00 54.58 54.21 1f04 n ASN 17 Cb 0.21 -0.59 0.04 0.00 -0.53 0.00 0.00 39.78 38.91 1f04 n ASN 17 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 1f04 h SER 18 N -0.70 -0.63 0.00 1.20 0.02 -1.96 -3.45 113.55 108.03 1f04 h SER 18 Ca -0.30 0.18 0.00 0.00 -0.84 0.00 0.00 61.79 60.83 1f04 h SER 18 Cb 1.15 0.39 0.00 0.00 0.14 0.00 0.00 62.40 64.08 1f04 h SER 18 CO -0.18 -0.21 0.00 0.29 -1.14 0.00 0.00 176.83 175.58 1f04 n LYS 19 N -5.41 0.00 -1.41 3.45 5.02 -1.26 -5.11 118.16 113.44 1f04 n LYS 19 Ca 0.06 0.00 -0.52 0.00 -2.02 0.00 0.00 58.31 55.82 1f04 n LYS 19 Cb 0.31 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.24 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 0.00 1.88 -4.12 4.39 3.41 -1.26 -4.89 113.62 113.03 1f04 n SER 20 Ca 0.00 0.47 -0.36 0.00 -0.26 0.00 0.00 58.87 58.71 1f04 n SER 20 Cb 0.00 -1.19 -0.11 0.00 -0.26 0.00 0.00 64.21 62.65 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 7.04 3.48 0.41 6.66 2.01 -1.26 -1.95 115.64 132.04 1f04 s THR 21 Ca 1.11 -2.35 0.08 0.00 0.31 0.00 0.00 61.69 60.84 1f04 s THR 21 Cb -0.98 -3.34 -0.03 0.00 0.01 0.00 0.00 72.50 68.16 1f04 s THR 21 CO 0.52 -0.76 0.32 0.26 -0.69 0.00 0.00 174.62 174.27 1f04 s TRP 22 N 0.74 2.69 0.03 4.92 0.52 0.18 -2.46 118.94 125.56 1f04 s TRP 22 Ca 0.11 -0.51 -0.29 0.00 0.02 0.00 0.00 56.10 55.43 1f04 s TRP 22 Cb -0.22 -2.10 0.10 0.00 -1.15 0.00 0.00 33.47 30.10 1f04 s TRP 22 CO -0.04 -0.03 1.10 -0.48 0.02 0.00 0.00 176.95 177.53 1f04 s LEU 23 N -4.06 -0.15 -0.26 2.99 0.05 -1.11 -0.43 118.68 115.71 1f04 s LEU 23 Ca 0.46 -0.20 -0.03 0.00 0.05 0.00 0.00 54.13 54.41 1f04 s LEU 23 Cb -0.01 1.76 0.02 0.00 -2.05 0.00 0.00 46.19 45.90 1f04 s LEU 23 CO 0.26 -0.56 -0.02 -0.63 -0.55 0.00 0.00 176.35 174.85 1f04 s ILE 24 N -2.84 3.21 -0.23 1.48 1.01 -1.26 -1.95 121.20 120.62 1f04 s ILE 24 Ca 0.12 -0.89 -0.01 0.00 0.00 0.00 0.00 60.65 59.87 1f04 s ILE 24 Cb 0.01 -2.62 0.02 0.00 0.01 0.00 0.00 42.46 39.88 1f04 s ILE 24 CO -0.02 0.19 -0.09 -0.76 0.00 0.00 0.00 174.94 174.25 1f04 s LEU 25 N 1.38 2.98 -1.37 2.97 1.02 -0.06 -2.17 118.68 123.44 1f04 s LEU 25 Ca 0.01 -0.83 -0.03 0.00 0.02 0.00 0.00 54.13 53.30 1f04 s LEU 25 Cb -0.17 -1.63 0.02 0.00 0.02 0.00 0.00 46.19 44.44 1f04 s LEU 25 CO -0.02 -0.10 0.74 1.41 0.02 0.00 0.00 176.35 178.39 1f04 n HIS 26 N 4.65 -1.98 -0.89 0.29 8.25 -1.26 -0.90 115.22 123.38 1f04 n HIS 26 Ca -0.17 0.85 0.00 0.00 -0.26 0.00 0.00 57.72 58.13 1f04 n HIS 26 Cb 0.47 -4.25 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 -4.73 4.41 4.02 -1.26 -5.00 117.16 110.23 1f04 n TYR 27 Ca -0.22 0.00 -0.33 0.00 -0.01 0.00 0.00 57.90 57.33 1f04 n TYR 27 Cb 0.64 -1.05 -0.12 0.00 -0.02 0.00 0.00 39.34 38.79 1f04 n TYR 27 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 176.86 176.00 1f04 s LYS 28 N -0.94 2.79 -0.14 -0.72 1.02 -0.08 -0.69 119.74 120.97 1f04 s LYS 28 Ca 0.00 -0.62 -0.10 0.00 0.02 0.00 0.00 55.97 55.27 1f04 s LYS 28 Cb 0.00 -2.54 -0.05 0.00 -0.52 0.00 0.00 37.83 34.73 1f04 s LYS 28 CO 0.00 0.57 0.19 0.08 -0.92 0.00 0.00 175.35 175.28 1f04 s VAL 29 N -0.58 5.39 -0.13 3.17 1.01 0.25 -0.88 120.40 128.64 1f04 s VAL 29 Ca 0.08 0.34 0.02 0.00 0.00 0.00 0.00 61.98 62.42 1f04 s VAL 29 Cb -0.12 -3.50 0.02 0.00 0.00 0.00 0.00 36.38 32.78 1f04 s VAL 29 CO 0.02 0.51 -0.17 -0.31 0.00 0.00 0.00 175.10 175.15 1f04 s TYR 30 N -0.28 2.20 -0.28 5.22 1.51 -0.82 -1.81 117.35 123.09 1f04 s TYR 30 Ca 0.14 -1.11 -0.18 0.00 -1.01 0.00 0.00 57.07 54.91 1f04 s TYR 30 Cb -0.12 -1.57 -0.02 0.00 -0.11 0.00 0.00 41.96 40.14 1f04 s TYR 30 CO 0.03 -0.56 0.53 0.34 -1.11 0.00 0.00 175.55 174.78 1f04 s ASP 31 N 1.06 6.43 -0.14 2.29 -1.08 -1.06 -2.74 116.67 121.43 1f04 s ASP 31 Ca -0.04 0.44 0.15 0.00 -0.52 0.00 0.00 52.55 52.58 1f04 s ASP 31 Cb -0.15 -2.29 0.34 0.00 -1.46 0.00 0.00 42.92 39.37 1f04 s ASP 31 CO -0.04 -0.34 1.17 0.18 0.52 0.00 0.00 175.17 176.66 1f04 n LEU 32 N 5.61 2.13 -0.03 -1.34 4.77 -1.03 -4.80 117.00 122.32 1f04 n LEU 32 Ca -0.04 -3.14 0.00 0.00 -0.03 0.00 0.00 56.01 52.80 1f04 n LEU 32 Cb 0.49 -0.38 0.30 0.00 -2.33 0.00 0.00 43.42 41.50 1f04 n LEU 32 CO 0.42 0.96 1.00 0.00 -1.33 0.00 0.00 177.39 178.44 1f04 h THR 33 N 1.98 1.18 0.00 -5.08 1.03 -1.90 0.22 112.91 110.34 1f04 h THR 33 Ca -0.03 -0.66 -0.08 0.00 -0.01 0.00 0.00 66.41 65.63 1f04 h THR 33 Cb 1.15 0.79 -0.01 0.00 -1.07 0.00 0.00 68.15 69.01 1f04 h THR 33 CO 0.01 0.24 -0.38 0.11 -0.01 0.00 0.00 175.52 175.49 1f04 h LYS 34 N 0.58 0.00 -0.16 0.00 1.79 -1.93 -3.31 116.57 113.54 1f04 h LYS 34 Ca 0.13 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.60 1f04 h LYS 34 Cb 0.23 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.88 1f04 h LYS 34 CO -0.00 0.38 0.00 0.34 -1.08 0.00 0.00 179.45 179.09 1f04 n PHE 35 N -3.52 0.20 0.32 -1.35 7.35 0.75 -4.42 117.46 116.81 1f04 n PHE 35 Ca -0.00 -0.10 -0.18 0.00 -0.76 0.00 0.00 57.45 56.41 1f04 n PHE 35 Cb 0.52 0.00 -0.09 0.00 0.35 0.00 0.00 39.48 40.26 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 2.54 -1.21 -0.91 -2.13 3.38 -1.57 0.29 115.31 115.69 1f04 h LEU 36 Ca 0.00 0.09 -0.06 0.00 0.09 0.00 0.00 57.88 58.00 1f04 h LEU 36 Cb 0.55 0.39 -0.03 0.00 0.09 0.00 0.00 40.66 41.66 1f04 h LEU 36 CO 0.00 -0.65 0.16 -0.08 0.09 0.00 0.00 178.44 177.96 1f04 h GLU 37 N -1.00 0.96 -0.55 1.13 4.22 -1.89 -2.92 114.58 114.52 1f04 h GLU 37 Ca -0.07 -0.20 -0.00 0.00 0.08 0.00 0.00 59.36 59.16 1f04 h GLU 37 Cb 0.85 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.93 1f04 h GLU 37 CO -0.00 0.85 0.33 0.93 -2.18 0.00 0.00 179.01 178.93 1f04 h GLU 38 N 0.92 0.75 -6.00 1.92 5.08 -1.73 -3.44 114.58 112.09 1f04 h GLU 38 Ca 0.20 -0.07 -0.60 0.00 -1.00 0.00 0.00 59.36 57.89 1f04 h GLU 38 Cb 0.31 -0.16 -0.00 0.00 0.50 0.00 0.00 28.75 29.41 1f04 h GLU 38 CO -0.00 0.55 1.47 1.58 -1.00 0.00 0.00 179.01 181.61 1f04 n HIS 39 N -4.64 1.93 0.25 4.33 -0.00 0.98 -4.85 115.22 113.22 1f04 n HIS 39 Ca 0.03 -0.08 0.12 0.00 0.46 0.00 0.00 57.72 58.25 1f04 n HIS 39 Cb 0.06 -2.70 0.67 0.00 -0.12 0.00 0.00 29.99 27.90 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 14.52 0.00 0.00 1.57 0.13 -1.88 0.87 132.00 147.21 1f04 h PRO 40 Ca -0.39 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.74 1f04 h PRO 40 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 1f04 h PRO 40 CO 0.97 0.14 0.00 0.41 -0.23 0.00 0.00 178.00 179.29 1f04 n GLY 41 N -0.52 -0.69 0.00 1.56 0.00 -1.26 -4.95 105.19 99.33 1f04 n GLY 41 Ca -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.96 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 -0.39 2.38 0.11 -0.02 0.00 0.30 -4.56 105.19 103.01 1f04 n GLY 42 Ca 0.04 -1.59 -0.10 0.00 0.00 0.00 0.00 46.02 44.37 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 0.00 0.28 -0.34 1.61 4.11 -1.71 -3.00 114.58 115.52 1f04 h GLU 43 Ca 0.00 -0.03 0.04 0.00 0.07 0.00 0.00 59.36 59.44 1f04 h GLU 43 Cb 0.00 -0.05 -0.04 0.00 0.50 0.00 0.00 28.75 29.16 1f04 h GLU 43 CO 0.00 0.26 0.10 0.00 0.07 0.00 0.00 179.01 179.45 1f04 h ALA 44 N 1.00 0.38 0.14 1.06 0.00 -1.89 0.24 119.26 120.19 1f04 h ALA 44 Ca 0.07 0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.04 1f04 h ALA 44 Cb 0.07 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.87 1f04 h ALA 44 CO -0.01 -0.30 -0.26 0.28 0.00 0.00 0.00 179.25 178.97 1f04 h VAL 45 N 0.24 0.44 -0.48 0.00 2.07 -1.80 0.16 116.25 116.87 1f04 h VAL 45 Ca 0.16 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.75 1f04 h VAL 45 Cb 0.14 0.44 -0.06 0.00 -1.52 0.00 0.00 31.29 30.29 1f04 h VAL 45 CO -0.17 0.00 0.14 -0.07 0.02 0.00 0.00 177.57 177.49 1f04 h LEU 46 N -0.48 0.11 -0.30 2.57 3.38 -1.25 -2.01 115.31 117.33 1f04 h LEU 46 Ca 0.02 0.07 -0.03 0.00 0.09 0.00 0.00 57.88 58.03 1f04 h LEU 46 Cb 0.49 0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 1f04 h LEU 46 CO -0.13 0.09 0.06 -0.09 0.09 0.00 0.00 178.44 178.46 1f04 h ARG 47 N 0.30 0.49 -0.55 1.13 9.65 0.05 0.57 114.38 126.03 1f04 h ARG 47 Ca 0.24 -0.13 0.07 0.00 -1.10 0.00 0.00 59.98 59.06 1f04 h ARG 47 Cb 0.27 -0.06 -0.06 0.00 -1.39 0.00 0.00 29.97 28.74 1f04 h ARG 47 CO -0.27 0.58 0.23 0.00 2.80 0.00 0.00 179.97 183.32 1f04 h ALA 48 N 0.89 0.70 0.00 2.80 0.00 -0.54 -1.00 119.26 122.10 1f04 h ALA 48 Ca 0.09 0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1f04 h ALA 48 Cb 0.32 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.11 1f04 h ALA 48 CO 0.00 -0.15 0.00 1.04 0.00 0.00 0.00 179.25 180.14 1f04 n GLN 49 N -4.95 0.03 -1.32 0.00 3.00 -0.77 -4.90 117.38 108.47 1f04 n GLN 49 Ca 0.06 0.03 -0.33 0.00 -0.01 0.00 0.00 57.00 56.75 1f04 n GLN 49 Cb 0.20 -1.50 0.10 0.00 0.00 0.00 0.00 30.24 29.04 1f04 n GLN 49 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1f04 s ALA 50 N -2.97 2.06 0.00 -1.58 0.00 0.16 -4.04 121.76 115.40 1f04 s ALA 50 Ca 0.14 0.70 0.00 0.00 0.00 0.00 0.00 51.96 52.80 1f04 s ALA 50 Cb 0.18 -3.42 0.00 0.00 0.00 0.00 0.00 23.12 19.88 1f04 s ALA 50 CO 0.49 -1.94 0.00 0.41 0.00 0.00 0.00 175.76 174.72 1f04 n GLY 51 N 0.04 1.69 0.00 0.00 0.00 0.43 -4.81 105.19 102.54 1f04 n GLY 51 Ca 0.12 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.99 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 -0.66 0.86 -0.02 0.00 -1.26 -1.86 105.19 102.25 1f04 n GLY 52 Ca 0.00 -1.35 0.00 0.00 0.00 0.00 0.00 46.02 44.67 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 2.05 0.00 -0.24 1.61 2.03 -1.26 -4.32 116.55 116.42 1f04 n ASP 53 Ca 0.00 0.00 0.07 0.00 0.52 0.00 0.00 54.79 55.38 1f04 n ASP 53 Cb 0.00 0.00 0.13 0.00 -0.72 0.00 0.00 41.12 40.53 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 -0.15 2.32 0.10 -1.67 0.00 -0.92 -4.78 120.51 115.40 1f04 n ALA 54 Ca 0.00 -2.08 -0.13 0.00 0.00 0.00 0.00 53.44 51.23 1f04 n ALA 54 Cb 0.00 -0.35 -0.08 0.00 0.00 0.00 0.00 19.45 19.02 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 0.47 0.93 -0.03 0.00 2.02 -1.80 0.14 112.91 114.64 1f04 h THR 55 Ca 0.00 -0.44 0.02 0.00 0.77 0.00 0.00 66.41 66.76 1f04 h THR 55 Cb 0.94 1.20 -0.02 0.00 -1.74 0.00 0.00 68.15 68.52 1f04 h THR 55 CO 0.04 0.10 -0.09 0.00 0.37 0.00 0.00 175.52 175.95 1f04 h ALA 56 N 0.35 -0.07 -0.31 6.16 0.00 -1.90 -0.01 119.26 123.48 1f04 h ALA 56 Ca -0.02 0.02 0.07 0.00 0.00 0.00 0.00 54.91 54.97 1f04 h ALA 56 Cb 0.34 0.16 -0.08 0.00 0.00 0.00 0.00 17.79 18.22 1f04 h ALA 56 CO 0.04 -0.57 -0.28 -0.91 0.00 0.00 0.00 179.25 177.53 1f04 h ASN 57 N -0.14 -0.91 0.42 0.00 2.35 -1.84 0.15 115.58 115.61 1f04 h ASN 57 Ca 0.04 0.16 -0.01 0.00 -0.55 0.00 0.00 56.30 55.94 1f04 h ASN 57 Cb 0.20 0.43 -0.02 0.00 0.05 0.00 0.00 38.32 38.97 1f04 h ASN 57 CO -0.11 -0.30 -0.43 0.15 -1.65 0.00 0.00 177.43 175.09 1f04 h PHE 58 N -0.26 -1.20 -0.25 1.19 3.57 -0.45 -2.96 116.94 116.58 1f04 h PHE 58 Ca 0.15 0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.59 1f04 h PHE 58 Cb 0.50 0.47 -0.01 0.00 2.79 0.00 0.00 35.95 39.69 1f04 h PHE 58 CO -0.46 -0.57 -0.14 1.05 -2.23 0.00 0.00 178.31 175.97 1f04 h GLU 59 N -0.85 0.43 -0.92 1.11 -0.00 -0.69 -0.30 114.58 113.36 1f04 h GLU 59 Ca -0.05 -0.12 0.20 0.00 -0.00 0.00 0.00 59.36 59.38 1f04 h GLU 59 Cb 0.74 -0.05 -0.07 0.00 -0.00 0.00 0.00 28.75 29.37 1f04 h GLU 59 CO -0.06 0.56 0.60 0.00 -0.00 0.00 0.00 179.01 180.11 1f04 h ALA 60 N 1.46 2.10 -1.40 1.06 0.00 -0.72 0.21 119.26 121.98 1f04 h ALA 60 Ca 0.07 0.03 -0.71 0.00 0.00 0.00 0.00 54.91 54.30 1f04 h ALA 60 Cb 0.48 -0.04 -0.33 0.00 0.00 0.00 0.00 17.79 17.90 1f04 h ALA 60 CO 0.03 -0.39 0.41 1.55 0.00 0.00 0.00 179.25 180.84 1f04 n VAL 61 N -4.55 3.99 -1.01 0.00 3.14 -0.14 -5.03 118.33 114.74 1f04 n VAL 61 Ca 0.20 -5.14 -0.26 0.00 -2.96 0.00 0.00 64.34 56.18 1f04 n VAL 61 Cb 0.66 -1.36 -0.11 0.00 -1.06 0.00 0.00 33.84 31.97 1f04 n VAL 61 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1f04 n GLY 62 N -0.34 -0.33 3.72 7.55 0.00 0.75 -4.88 105.19 111.66 1f04 n GLY 62 Ca 0.45 0.66 -0.29 0.00 0.00 0.00 0.00 46.02 46.84 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 5.16 2.31 1.09 1.61 3.76 -1.26 -5.06 115.29 122.90 1f04 s HIS 63 Ca 0.91 1.02 -0.17 0.00 -0.15 0.00 0.00 55.06 56.66 1f04 s HIS 63 Cb -0.81 -3.26 0.24 0.00 1.11 0.00 0.00 32.58 29.87 1f04 s HIS 63 CO 0.34 -2.57 1.19 0.45 -0.85 0.00 0.00 174.74 173.30 1f04 s SER 64 N -3.63 1.94 0.02 1.40 0.15 -1.26 -4.77 113.70 107.54 1f04 s SER 64 Ca 0.64 0.51 -0.20 0.00 0.70 0.00 0.00 55.95 57.60 1f04 s SER 64 Cb -0.17 -0.70 -0.11 0.00 -1.71 0.00 0.00 66.02 63.33 1f04 s SER 64 CO 0.56 -3.48 1.07 0.71 1.20 0.00 0.00 173.24 173.30 1f04 h THR 65 N -2.15 0.00 -0.96 6.45 1.35 -1.98 0.19 112.91 115.80 1f04 h THR 65 Ca -0.45 -0.16 0.16 0.00 -0.55 0.00 0.00 66.41 65.41 1f04 h THR 65 Cb 1.27 0.00 -0.17 0.00 -1.73 0.00 0.00 68.15 67.53 1f04 h THR 65 CO 0.37 0.00 -0.33 -0.67 -0.25 0.00 0.00 175.52 174.65 1f04 n ASP 66 N -4.40 -0.53 -0.21 5.36 -0.08 -1.26 -0.96 116.55 114.48 1f04 n ASP 66 Ca -0.09 1.67 -0.06 0.00 -1.51 0.00 0.00 54.79 54.80 1f04 n ASP 66 Cb 0.29 -0.43 0.03 0.00 2.34 0.00 0.00 41.12 43.35 1f04 n ASP 66 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1f04 h ALA 67 N 1.54 0.76 -0.69 -1.67 0.00 -1.89 0.51 119.26 117.82 1f04 h ALA 67 Ca 0.38 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.21 1f04 h ALA 67 Cb 0.62 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.14 1f04 h ALA 67 CO -0.97 0.23 0.38 0.00 0.00 0.00 0.00 179.25 178.89 1f04 h ARG 68 N 0.80 0.95 0.01 0.00 3.08 0.12 0.11 114.38 119.45 1f04 h ARG 68 Ca 0.21 -0.10 -0.20 0.00 0.07 0.00 0.00 59.98 59.97 1f04 h ARG 68 Cb -0.03 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 29.81 1f04 h ARG 68 CO -0.04 0.69 -0.90 0.93 -1.07 0.00 0.00 179.97 179.58 1f04 h GLU 69 N 0.96 0.11 0.15 0.04 4.39 0.06 -2.50 114.58 117.79 1f04 h GLU 69 Ca 0.24 -0.14 -0.01 0.00 0.34 0.00 0.00 59.36 59.80 1f04 h GLU 69 Cb 0.01 0.04 0.00 0.00 -0.10 0.00 0.00 28.75 28.71 1f04 h GLU 69 CO -0.04 0.94 -0.07 1.25 -1.16 0.00 0.00 179.01 179.92 1f04 h LEU 70 N 0.06 -0.17 -0.68 1.33 5.85 0.38 0.14 115.31 122.22 1f04 h LEU 70 Ca -0.04 -0.10 0.06 0.00 0.84 0.00 0.00 57.88 58.65 1f04 h LEU 70 Cb 1.56 0.04 -0.08 0.00 0.37 0.00 0.00 40.66 42.55 1f04 h LEU 70 CO 0.13 -0.01 -0.40 -1.20 -0.34 0.00 0.00 178.44 176.62 1f04 n SER 71 N -5.12 -0.72 -0.23 1.25 7.64 0.34 -0.46 113.62 116.32 1f04 n SER 71 Ca -0.09 1.42 0.10 0.00 1.01 0.00 0.00 58.87 61.32 1f04 n SER 71 Cb 0.15 -0.26 0.38 0.00 -1.01 0.00 0.00 64.21 63.47 1f04 n SER 71 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1f04 h LYS 72 N 0.00 0.68 -0.19 1.43 1.57 -0.92 0.28 116.57 119.42 1f04 h LYS 72 Ca 0.11 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.88 1f04 h LYS 72 Cb 0.28 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.43 1f04 h LYS 72 CO -0.64 0.45 0.13 1.15 -0.57 0.00 0.00 179.45 179.97 1f04 h THR 73 N 0.70 0.98 -0.40 -0.16 2.02 0.20 -0.51 112.91 115.74 1f04 h THR 73 Ca 0.40 -0.05 0.00 0.00 0.77 0.00 0.00 66.41 67.53 1f04 h THR 73 Cb 0.57 0.83 0.00 0.00 -1.74 0.00 0.00 68.15 67.81 1f04 h THR 73 CO -0.16 0.03 0.00 0.49 0.37 0.00 0.00 175.52 176.24 1f04 n PHE 74 N -4.50 0.53 -1.88 3.16 3.72 0.90 -4.95 117.46 114.44 1f04 n PHE 74 Ca 0.01 -0.26 -0.42 0.00 -0.05 0.00 0.00 57.45 56.72 1f04 n PHE 74 Cb 0.17 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.68 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 -1.47 2.44 -0.30 4.37 2.07 -0.20 -2.56 121.20 125.56 1f04 s ILE 75 Ca 0.35 0.33 0.12 0.00 -1.41 0.00 0.00 60.65 60.04 1f04 s ILE 75 Cb 0.19 -3.21 -0.15 0.00 0.13 0.00 0.00 42.46 39.42 1f04 s ILE 75 CO 0.26 0.03 0.38 2.30 -1.91 0.00 0.00 174.94 176.00 1f04 n ILE 76 N 3.59 0.00 -0.96 2.00 -5.35 -0.75 -4.91 119.36 112.98 1f04 n ILE 76 Ca 0.13 -0.25 0.00 0.00 -0.27 0.00 0.00 62.75 62.36 1f04 n ILE 76 Cb 0.38 0.64 0.00 0.00 -1.74 0.00 0.00 39.64 38.92 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 1.53 0.22 3.32 3.28 0.00 -1.23 -4.66 105.19 107.65 1f04 n GLY 77 Ca 0.00 -1.36 -0.17 0.00 0.00 0.00 0.00 46.02 44.49 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 1.38 0.20 1.61 2.02 -1.25 -0.58 118.70 120.08 1f04 s GLU 78 Ca 0.00 -1.73 -0.31 0.00 0.02 0.00 0.00 54.97 52.95 1f04 s GLU 78 Cb 0.00 -0.40 -0.10 0.00 0.10 0.00 0.00 34.13 33.73 1f04 s GLU 78 CO 0.00 -0.22 1.47 -1.17 0.02 0.00 0.00 175.26 175.36 1f04 s LEU 79 N -3.31 4.38 0.23 1.80 2.96 0.13 -0.78 118.68 124.09 1f04 s LEU 79 Ca 0.34 2.59 -0.32 0.00 -0.22 0.00 0.00 54.13 56.52 1f04 s LEU 79 Cb 0.07 -3.61 -0.13 0.00 0.50 0.00 0.00 46.19 43.02 1f04 s LEU 79 CO 0.11 -0.73 1.46 1.57 -1.32 0.00 0.00 176.35 177.44 1f04 n HIS 80 N 3.15 2.25 0.46 5.38 -0.00 0.44 -4.72 115.22 122.18 1f04 n HIS 80 Ca 0.10 0.38 0.04 0.00 -0.00 0.00 0.00 57.72 58.24 1f04 n HIS 80 Cb 0.40 -2.49 0.23 0.00 -0.00 0.00 0.00 29.99 28.13 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 2.32 0.19 0.07 1.57 -0.04 -1.26 -1.30 135.00 136.56 1f04 n PRO 81 Ca 0.12 0.11 -0.09 0.00 -0.04 0.00 0.00 63.50 63.60 1f04 n PRO 81 Cb 0.31 -1.50 0.03 0.00 -0.04 0.00 0.00 33.50 32.30 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 0.38 0.08 3.54 3.58 -1.98 -3.32 116.42 118.70 1f04 h ASP 82 Ca 0.00 -0.26 -0.00 0.00 0.42 0.00 0.00 57.03 57.18 1f04 h ASP 82 Cb 0.04 -0.11 0.00 0.00 1.72 0.00 0.00 39.33 40.98 1f04 h ASP 82 CO 0.00 1.01 -0.04 -0.78 -2.88 0.00 0.00 179.24 176.55 1f04 h ASP 83 N 0.20 -0.09 0.00 2.28 1.82 -1.56 -3.52 116.42 115.55 1f04 h ASP 83 Ca -0.04 -0.37 0.00 0.00 -0.39 0.00 0.00 57.03 56.24 1f04 h ASP 83 Cb 1.36 0.02 0.00 0.00 0.68 0.00 0.00 39.33 41.39 1f04 h ASP 83 CO 0.13 0.33 0.00 0.54 -1.61 0.00 0.00 179.24 178.63