#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 0.00 -0.25 0.00 0.11 -1.26 -5.02 120.40 113.98 1f04 s VAL 4 Ca 0.00 0.00 -0.17 0.00 -2.93 0.00 0.00 61.98 58.88 1f04 s VAL 4 Cb 0.00 -1.00 0.07 0.00 -1.53 0.00 0.00 36.38 33.92 1f04 s VAL 4 CO 0.00 0.00 0.62 -0.75 -3.33 0.00 0.00 175.10 171.64 1f04 s LYS 5 N -1.94 0.66 0.37 1.54 2.20 -1.26 -5.06 119.74 116.25 1f04 s LYS 5 Ca -0.04 1.03 -0.16 0.00 -0.36 0.00 0.00 55.97 56.44 1f04 s LYS 5 Cb -0.00 0.18 -0.09 0.00 -1.51 0.00 0.00 37.83 36.41 1f04 s LYS 5 CO 0.01 -0.13 0.81 0.71 -0.36 0.00 0.00 175.35 176.38 1f04 s TYR 6 N 1.16 3.37 -0.03 4.03 2.02 -1.26 -2.79 117.35 123.85 1f04 s TYR 6 Ca -0.07 1.31 0.04 0.00 -0.37 0.00 0.00 57.07 57.98 1f04 s TYR 6 Cb -0.05 -2.62 -0.00 0.00 -0.40 0.00 0.00 41.96 38.88 1f04 s TYR 6 CO -0.12 -0.01 -0.14 0.71 -1.57 0.00 0.00 175.55 174.42 1f04 s TYR 7 N -2.12 1.42 0.65 2.71 2.02 0.32 -4.85 117.35 117.51 1f04 s TYR 7 Ca 0.56 -0.38 -0.14 0.00 -0.37 0.00 0.00 57.07 56.75 1f04 s TYR 7 Cb -0.10 -0.97 -0.01 0.00 -0.40 0.00 0.00 41.96 40.49 1f04 s TYR 7 CO 0.19 -0.13 1.07 0.95 -1.57 0.00 0.00 175.55 176.06 1f04 s THR 8 N 0.03 3.75 0.24 -0.71 -4.23 -1.26 -0.68 115.64 112.78 1f04 s THR 8 Ca -0.02 0.72 -0.06 0.00 -1.18 0.00 0.00 61.69 61.15 1f04 s THR 8 Cb -0.10 -3.30 0.21 0.00 1.34 0.00 0.00 72.50 70.65 1f04 s THR 8 CO 0.01 -0.60 1.72 0.25 -0.54 0.00 0.00 174.62 175.46 1f04 h LEU 9 N -0.12 0.17 0.03 4.79 6.46 -1.94 -0.57 115.31 124.12 1f04 h LEU 9 Ca -0.46 0.12 0.01 0.00 -0.12 0.00 0.00 57.88 57.43 1f04 h LEU 9 Cb 1.22 0.12 -0.03 0.00 -0.73 0.00 0.00 40.66 41.25 1f04 h LEU 9 CO 0.56 0.06 -0.27 -0.08 -0.62 0.00 0.00 178.44 178.08 1f04 h GLU 10 N 0.37 -0.35 -0.78 1.25 4.57 -1.97 0.24 114.58 117.90 1f04 h GLU 10 Ca 0.39 0.02 0.14 0.00 -1.18 0.00 0.00 59.36 58.74 1f04 h GLU 10 Cb 0.61 0.08 -0.14 0.00 -0.16 0.00 0.00 28.75 29.13 1f04 h GLU 10 CO -0.42 -0.23 -0.28 0.93 -1.18 0.00 0.00 179.01 177.83 1f04 h GLU 11 N -0.37 -0.05 -0.39 1.92 3.07 -1.77 0.15 114.58 117.15 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 0.38 0.01 -0.02 0.00 -0.84 0.00 0.00 28.75 28.28 1f04 h GLU 11 CO -0.17 -0.03 0.23 0.82 -1.40 0.00 0.00 179.01 178.46 1f04 h ILE 12 N -0.05 1.14 -0.07 3.13 2.04 -0.80 -1.45 117.51 121.44 1f04 h ILE 12 Ca 0.33 -0.33 0.02 0.00 1.00 0.00 0.00 64.86 65.88 1f04 h ILE 12 Cb 0.58 0.64 -0.00 0.00 -0.74 0.00 0.00 36.82 37.30 1f04 h ILE 12 CO -0.82 0.14 0.11 1.56 0.00 0.00 0.00 178.15 179.14 1f04 h GLN 13 N 0.51 0.00 0.00 2.37 1.08 0.20 -0.60 115.11 118.67 1f04 h GLN 13 Ca 0.14 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.34 1f04 h GLN 13 Cb 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.45 1f04 h GLN 13 CO -0.02 0.00 0.00 1.63 -0.95 0.00 0.00 178.83 179.49 1f04 n LYS 14 N -3.61 0.05 0.00 1.46 5.02 0.12 -4.60 118.16 116.59 1f04 n LYS 14 Ca -0.01 0.17 0.00 0.00 -2.02 0.00 0.00 58.31 56.45 1f04 n LYS 14 Cb 0.20 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.71 1f04 n LYS 14 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1f04 n HIS 15 N -1.46 0.00 -4.17 2.13 8.25 -0.23 -4.79 115.22 114.95 1f04 n HIS 15 Ca 0.05 0.00 -0.36 0.00 -0.26 0.00 0.00 57.72 57.16 1f04 n HIS 15 Cb 0.20 0.00 -0.04 0.00 1.12 0.00 0.00 29.99 31.27 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 0.00 -2.92 -0.06 0.41 6.94 -0.20 -4.77 115.26 114.66 1f04 n ASN 16 Ca 0.00 -0.96 -0.11 0.00 -0.02 0.00 0.00 54.58 53.49 1f04 n ASN 16 Cb 0.00 -2.42 -0.05 0.00 -2.36 0.00 0.00 39.78 34.94 1f04 n ASN 16 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03 1f04 n ASN 17 N -2.52 2.27 0.16 0.53 5.15 -1.12 -4.86 115.26 114.86 1f04 n ASN 17 Ca 0.08 0.02 0.00 0.00 -0.60 0.00 0.00 54.58 54.08 1f04 n ASN 17 Cb 0.48 -0.27 0.00 0.00 -0.53 0.00 0.00 39.78 39.46 1f04 n ASN 17 CO 0.00 0.00 0.00 -1.20 1.40 0.00 0.00 177.26 177.46 1f04 n SER 18 N -3.13 -2.84 -0.06 1.20 7.64 -1.26 -5.01 113.62 110.15 1f04 n SER 18 Ca -0.24 0.78 -0.04 0.00 1.01 0.00 0.00 58.87 60.38 1f04 n SER 18 Cb 0.72 2.80 -0.01 0.00 -1.01 0.00 0.00 64.21 66.70 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 -3.30 0.40 -1.78 1.43 4.81 -1.26 -4.94 118.16 113.52 1f04 n LYS 19 Ca 0.00 0.46 -0.41 0.00 -0.87 0.00 0.00 58.31 57.49 1f04 n LYS 19 Cb 0.00 -1.54 0.00 0.00 0.02 0.00 0.00 35.03 33.51 1f04 n LYS 19 CO 0.00 0.00 0.00 -1.13 1.17 0.00 0.00 177.40 177.44 1f04 n SER 20 N -4.30 3.81 -3.28 3.14 3.41 -1.26 -4.77 113.62 110.37 1f04 n SER 20 Ca -0.07 1.23 -0.06 0.00 -0.26 0.00 0.00 58.87 59.71 1f04 n SER 20 Cb 0.25 -1.62 -0.05 0.00 -0.26 0.00 0.00 64.21 62.53 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 -1.12 -0.71 0.34 6.66 2.01 -1.26 -1.03 115.64 120.52 1f04 s THR 21 Ca 0.53 -0.17 0.10 0.00 0.31 0.00 0.00 61.69 62.46 1f04 s THR 21 Cb -0.47 -0.95 -0.06 0.00 0.01 0.00 0.00 72.50 71.03 1f04 s THR 21 CO 0.64 -0.17 -0.10 0.26 -0.69 0.00 0.00 174.62 174.55 1f04 s TRP 22 N 2.62 2.40 0.10 4.92 0.52 -1.26 -2.37 118.94 125.87 1f04 s TRP 22 Ca 0.12 -0.47 -0.26 0.00 0.02 0.00 0.00 56.10 55.50 1f04 s TRP 22 Cb -0.13 -1.34 0.08 0.00 -1.15 0.00 0.00 33.47 30.92 1f04 s TRP 22 CO -0.25 0.59 0.84 -0.48 0.02 0.00 0.00 176.95 177.67 1f04 s LEU 23 N -3.61 -0.34 -0.28 2.99 0.05 -1.22 -0.70 118.68 115.58 1f04 s LEU 23 Ca 0.32 -0.17 -0.06 0.00 0.05 0.00 0.00 54.13 54.27 1f04 s LEU 23 Cb 0.01 2.23 0.00 0.00 -2.05 0.00 0.00 46.19 46.39 1f04 s LEU 23 CO 0.17 -0.83 0.06 -0.63 -0.55 0.00 0.00 176.35 174.57 1f04 s ILE 24 N -3.35 3.91 -0.31 1.48 1.01 -1.26 -2.59 121.20 120.08 1f04 s ILE 24 Ca 0.07 -0.60 -0.03 0.00 0.00 0.00 0.00 60.65 60.08 1f04 s ILE 24 Cb -0.02 -2.96 0.05 0.00 0.01 0.00 0.00 42.46 39.54 1f04 s ILE 24 CO -0.05 0.16 0.04 -0.76 0.00 0.00 0.00 174.94 174.33 1f04 s LEU 25 N 1.51 4.05 -1.26 2.97 1.02 -0.14 -1.90 118.68 124.93 1f04 s LEU 25 Ca 0.03 -1.24 -0.01 0.00 0.02 0.00 0.00 54.13 52.94 1f04 s LEU 25 Cb -0.16 -1.76 -0.00 0.00 0.02 0.00 0.00 46.19 44.28 1f04 s LEU 25 CO 0.02 -0.28 0.81 1.41 0.02 0.00 0.00 176.35 178.32 1f04 n HIS 26 N 4.68 -2.03 -0.99 0.29 8.25 -1.26 -1.14 115.22 123.02 1f04 n HIS 26 Ca -0.13 0.86 0.00 0.00 -0.26 0.00 0.00 57.72 58.20 1f04 n HIS 26 Cb 0.44 -4.60 0.00 0.00 1.12 0.00 0.00 29.99 26.95 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 -4.18 0.00 -4.49 4.41 4.01 -1.26 -4.98 117.16 110.67 1f04 n TYR 27 Ca -0.28 0.00 -0.34 0.00 -0.16 0.00 0.00 57.90 57.12 1f04 n TYR 27 Cb 0.67 -1.64 -0.12 0.00 -0.31 0.00 0.00 39.34 37.94 1f04 n TYR 27 CO 0.00 0.00 0.00 0.21 -0.46 0.00 0.00 176.86 176.61 1f04 s LYS 28 N -1.63 3.56 -0.16 -0.72 2.47 -0.29 -0.45 119.74 122.52 1f04 s LYS 28 Ca 0.00 -0.55 -0.13 0.00 -1.56 0.00 0.00 55.97 53.72 1f04 s LYS 28 Cb 0.00 -2.84 -0.05 0.00 -1.46 0.00 0.00 37.83 33.49 1f04 s LYS 28 CO 0.00 0.26 0.27 0.08 0.16 0.00 0.00 175.35 176.13 1f04 s VAL 29 N 0.28 5.31 -0.11 4.02 1.01 0.42 -0.97 120.40 130.36 1f04 s VAL 29 Ca -0.05 0.51 0.03 0.00 0.00 0.00 0.00 61.98 62.47 1f04 s VAL 29 Cb -0.14 -3.61 0.01 0.00 0.00 0.00 0.00 36.38 32.63 1f04 s VAL 29 CO 0.03 0.41 -0.21 -0.31 0.00 0.00 0.00 175.10 175.03 1f04 s TYR 30 N 0.35 2.39 -0.06 5.22 2.02 -1.07 -2.38 117.35 123.83 1f04 s TYR 30 Ca 0.16 -1.09 -0.24 0.00 -0.37 0.00 0.00 57.07 55.52 1f04 s TYR 30 Cb -0.13 -1.64 -0.04 0.00 -0.40 0.00 0.00 41.96 39.76 1f04 s TYR 30 CO 0.04 -0.49 0.74 0.34 -1.57 0.00 0.00 175.55 174.60 1f04 s ASP 31 N 0.67 7.04 -0.04 2.29 -1.08 -0.85 -3.37 116.67 121.33 1f04 s ASP 31 Ca -0.12 1.25 0.15 0.00 -0.52 0.00 0.00 52.55 53.32 1f04 s ASP 31 Cb -0.16 -2.43 0.28 0.00 -1.46 0.00 0.00 42.92 39.15 1f04 s ASP 31 CO 0.02 -0.14 1.12 0.18 0.52 0.00 0.00 175.17 176.88 1f04 n LEU 32 N 3.80 1.01 -0.24 -1.34 4.77 -1.00 -4.78 117.00 119.21 1f04 n LEU 32 Ca -0.00 -2.01 -0.04 0.00 -0.03 0.00 0.00 56.01 53.93 1f04 n LEU 32 Cb 0.51 -0.10 0.07 0.00 -2.33 0.00 0.00 43.42 41.57 1f04 n LEU 32 CO 0.48 0.55 1.14 0.00 -1.33 0.00 0.00 177.39 178.23 1f04 h THR 33 N 5.68 1.12 -0.31 -5.08 1.03 -1.85 0.56 112.91 114.06 1f04 h THR 33 Ca -0.11 -0.29 -0.04 0.00 -0.01 0.00 0.00 66.41 65.96 1f04 h THR 33 Cb 1.56 0.19 -0.02 0.00 -1.07 0.00 0.00 68.15 68.80 1f04 h THR 33 CO 0.05 0.16 0.04 1.17 -0.01 0.00 0.00 175.52 176.93 1f04 n LYS 34 N -4.66 2.77 0.00 0.00 0.00 -1.26 -3.31 118.16 111.70 1f04 n LYS 34 Ca 0.07 -1.56 0.00 0.00 0.00 0.00 0.00 58.31 56.82 1f04 n LYS 34 Cb 0.06 -1.84 0.00 0.00 0.00 0.00 0.00 35.03 33.25 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 0.23 0.00 0.17 5.64 7.35 0.15 -4.86 117.46 126.13 1f04 n PHE 35 Ca 0.16 -0.03 -0.16 0.00 -0.76 0.00 0.00 57.45 56.65 1f04 n PHE 35 Cb 0.77 -0.00 -0.09 0.00 0.35 0.00 0.00 39.48 40.51 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 -1.43 -0.93 -2.13 3.38 -1.43 0.18 115.31 112.94 1f04 h LEU 36 Ca 0.00 0.14 -0.07 0.00 0.09 0.00 0.00 57.88 58.04 1f04 h LEU 36 Cb 0.27 0.51 -0.02 0.00 0.09 0.00 0.00 40.66 41.51 1f04 h LEU 36 CO 0.00 -0.57 0.00 -0.08 0.09 0.00 0.00 178.44 177.88 1f04 h GLU 37 N -0.80 0.78 -0.36 1.13 4.81 -1.90 -3.12 114.58 115.11 1f04 h GLU 37 Ca -0.03 -0.21 -0.03 0.00 -0.13 0.00 0.00 59.36 58.96 1f04 h GLU 37 Cb 0.76 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 30.03 1f04 h GLU 37 CO -0.19 0.79 0.10 0.93 -0.73 0.00 0.00 179.01 179.91 1f04 h GLU 38 N 0.73 0.57 -6.20 1.92 5.08 -1.80 -3.44 114.58 111.44 1f04 h GLU 38 Ca 0.14 -0.13 -0.56 0.00 -1.00 0.00 0.00 59.36 57.81 1f04 h GLU 38 Cb 0.44 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.62 1f04 h GLU 38 CO 0.02 0.60 1.32 -1.58 -1.00 0.00 0.00 179.01 178.37 1f04 s HIS 39 N -5.35 1.39 0.45 4.33 2.46 0.59 -4.86 115.29 114.29 1f04 s HIS 39 Ca -0.13 0.13 0.27 0.00 0.47 0.00 0.00 55.06 55.80 1f04 s HIS 39 Cb 0.09 -4.07 1.48 0.00 -0.13 0.00 0.00 32.58 29.96 1f04 s HIS 39 CO 0.76 -4.48 2.10 -1.00 -2.47 0.00 0.00 174.74 169.65 1f04 h PRO 40 N 12.40 0.00 0.00 2.88 0.13 -1.89 -0.08 132.00 145.45 1f04 h PRO 40 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1f04 h PRO 40 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1f04 h PRO 40 CO 0.96 0.10 0.00 0.41 -0.23 0.00 0.00 178.00 179.24 1f04 n GLY 41 N -0.82 -0.72 0.00 1.56 0.00 -1.26 -4.94 105.19 99.01 1f04 n GLY 41 Ca -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.74 2.25 0.38 -0.02 0.00 -0.04 -4.59 105.19 102.42 1f04 n GLY 42 Ca 0.02 -1.48 -0.00 0.00 0.00 0.00 0.00 46.02 44.55 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 1.25 0.13 1.61 4.11 -1.74 -2.44 114.58 117.49 1f04 h GLU 43 Ca 0.00 -0.07 -0.00 0.00 0.07 0.00 0.00 59.36 59.35 1f04 h GLU 43 Cb 0.00 -0.28 -0.00 0.00 0.50 0.00 0.00 28.75 28.97 1f04 h GLU 43 CO 0.00 0.82 -0.08 0.00 0.07 0.00 0.00 179.01 179.83 1f04 h ALA 44 N 1.41 -0.19 0.07 1.06 0.00 -1.89 0.31 119.26 120.02 1f04 h ALA 44 Ca 0.38 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.28 1f04 h ALA 44 Cb -0.05 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 1f04 h ALA 44 CO -0.11 -0.61 -0.22 0.28 0.00 0.00 0.00 179.25 178.59 1f04 h VAL 45 N -0.20 0.51 -0.90 0.00 2.07 -1.78 0.14 116.25 116.09 1f04 h VAL 45 Ca -0.01 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.61 1f04 h VAL 45 Cb 0.17 0.51 -0.08 0.00 -1.52 0.00 0.00 31.29 30.37 1f04 h VAL 45 CO 0.01 0.00 0.53 -0.07 0.02 0.00 0.00 177.57 178.07 1f04 h LEU 46 N -0.38 0.78 -0.15 2.57 3.38 -1.08 -0.67 115.31 119.75 1f04 h LEU 46 Ca 0.04 0.05 -0.02 0.00 0.09 0.00 0.00 57.88 58.04 1f04 h LEU 46 Cb 0.43 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.06 1f04 h LEU 46 CO -0.15 0.43 0.03 -0.09 0.09 0.00 0.00 178.44 178.75 1f04 h ARG 47 N 0.88 0.25 -0.66 1.13 9.65 0.34 0.13 114.38 126.11 1f04 h ARG 47 Ca 0.44 -0.07 0.04 0.00 -1.10 0.00 0.00 59.98 59.29 1f04 h ARG 47 Cb 0.40 -0.03 -0.05 0.00 -1.39 0.00 0.00 29.97 28.91 1f04 h ARG 47 CO -0.25 0.43 0.40 0.00 2.80 0.00 0.00 179.97 183.35 1f04 h ALA 48 N 0.81 0.87 0.00 2.80 0.00 -0.18 -0.60 119.26 122.97 1f04 h ALA 48 Ca 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 1f04 h ALA 48 Cb 0.30 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.90 1f04 h ALA 48 CO 0.00 0.13 -0.01 1.96 0.00 0.00 0.00 179.25 181.34 1f04 h GLN 49 N 0.77 0.00 -7.02 0.00 7.50 -1.01 -3.46 115.11 111.90 1f04 h GLN 49 Ca 0.27 0.00 -0.54 0.00 0.50 0.00 0.00 58.65 58.88 1f04 h GLN 49 Cb 0.07 0.00 0.12 0.00 0.05 0.00 0.00 27.48 27.72 1f04 h GLN 49 CO -0.13 0.01 0.63 0.00 -1.50 0.00 0.00 178.83 177.84 1f04 s ALA 50 N -3.49 2.98 0.00 3.87 0.00 0.45 -4.17 121.76 121.40 1f04 s ALA 50 Ca 0.03 1.34 0.00 0.00 0.00 0.00 0.00 51.96 53.33 1f04 s ALA 50 Cb 0.07 -3.55 0.00 0.00 0.00 0.00 0.00 23.12 19.64 1f04 s ALA 50 CO 0.59 -1.23 0.00 0.41 0.00 0.00 0.00 175.76 175.53 1f04 n GLY 51 N 0.66 0.74 2.94 0.00 0.00 0.13 -4.80 105.19 104.85 1f04 n GLY 51 Ca 0.08 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.50 3.17 -0.02 0.00 -1.25 -4.64 105.19 101.95 1f04 n GLY 52 Ca 0.00 0.10 0.01 0.00 0.00 0.00 0.00 46.02 46.13 1f04 n GLY 52 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1f04 s ASP 53 N -2.66 -1.46 0.00 1.61 -1.08 -1.26 -4.55 116.67 107.27 1f04 s ASP 53 Ca 0.27 -0.78 0.00 0.00 -0.52 0.00 0.00 52.55 51.52 1f04 s ASP 53 Cb -0.12 1.88 0.00 0.00 -1.46 0.00 0.00 42.92 43.21 1f04 s ASP 53 CO 0.34 -0.16 0.55 0.00 0.52 0.00 0.00 175.17 176.42 1f04 n ALA 54 N 4.31 1.24 0.37 3.66 0.00 -1.00 -4.80 120.51 124.29 1f04 n ALA 54 Ca 0.11 -0.54 -0.18 0.00 0.00 0.00 0.00 53.44 52.84 1f04 n ALA 54 Cb 0.57 -0.10 -0.09 0.00 0.00 0.00 0.00 19.45 19.83 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 3.89 0.31 -0.61 0.00 2.02 -1.76 0.13 112.91 116.89 1f04 h THR 55 Ca 0.00 -0.05 0.03 0.00 0.77 0.00 0.00 66.41 67.16 1f04 h THR 55 Cb 1.08 0.33 -0.04 0.00 -1.74 0.00 0.00 68.15 67.78 1f04 h THR 55 CO 0.00 0.01 0.37 0.00 0.37 0.00 0.00 175.52 176.27 1f04 h ALA 56 N -0.65 0.79 0.09 6.16 0.00 -1.92 -0.85 119.26 122.88 1f04 h ALA 56 Ca -0.09 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.80 1f04 h ALA 56 Cb 0.72 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.32 1f04 h ALA 56 CO 0.15 0.11 -0.06 -0.91 0.00 0.00 0.00 179.25 178.55 1f04 h ASN 57 N 0.74 -0.15 0.06 0.00 2.35 -1.87 0.17 115.58 116.88 1f04 h ASN 57 Ca 0.25 0.01 0.03 0.00 -0.55 0.00 0.00 56.30 56.03 1f04 h ASN 57 Cb 0.02 0.05 -0.04 0.00 0.05 0.00 0.00 38.32 38.40 1f04 h ASN 57 CO -0.10 -0.10 -0.30 0.15 -1.65 0.00 0.00 177.43 175.43 1f04 h PHE 58 N -0.15 -0.81 -0.36 1.19 3.57 -0.37 -1.02 116.94 119.01 1f04 h PHE 58 Ca -0.01 0.02 -0.14 0.00 3.53 0.00 0.00 57.97 61.38 1f04 h PHE 58 Cb 0.13 0.35 -0.01 0.00 2.79 0.00 0.00 35.95 39.20 1f04 h PHE 58 CO -0.09 -0.40 -0.33 1.05 -2.23 0.00 0.00 178.31 176.32 1f04 h GLU 59 N -0.48 0.79 -0.45 1.11 -0.00 -1.06 0.60 114.58 115.09 1f04 h GLU 59 Ca 0.05 -0.38 0.06 0.00 -0.00 0.00 0.00 59.36 59.08 1f04 h GLU 59 Cb 0.54 -0.01 -0.05 0.00 -0.00 0.00 0.00 28.75 29.23 1f04 h GLU 59 CO -0.21 1.01 0.17 0.00 -0.00 0.00 0.00 179.01 179.98 1f04 h ALA 60 N 0.96 0.55 -0.01 1.06 0.00 -0.51 -0.92 119.26 120.39 1f04 h ALA 60 Ca 0.07 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1f04 h ALA 60 Cb 0.87 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.68 1f04 h ALA 60 CO 0.08 -0.22 0.01 0.28 0.00 0.00 0.00 179.25 179.40 1f04 h VAL 61 N 0.35 1.08 0.00 0.00 2.07 -1.02 -3.50 116.25 115.22 1f04 h VAL 61 Ca 0.21 -0.23 0.00 0.00 0.82 0.00 0.00 66.70 67.51 1f04 h VAL 61 Cb 0.20 1.21 0.00 0.00 -1.52 0.00 0.00 31.29 31.18 1f04 h VAL 61 CO -0.21 0.06 0.00 0.61 0.02 0.00 0.00 177.57 178.05 1f04 n GLY 62 N -0.84 -0.96 3.10 2.17 0.00 0.19 -5.09 105.19 103.75 1f04 n GLY 62 Ca -0.07 -1.41 -0.12 0.00 0.00 0.00 0.00 46.02 44.42 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 -2.59 -0.35 1.13 1.61 3.76 -1.26 -4.97 115.29 112.63 1f04 s HIS 63 Ca 0.00 0.81 -0.18 0.00 -0.15 0.00 0.00 55.06 55.55 1f04 s HIS 63 Cb 0.00 0.08 0.26 0.00 1.11 0.00 0.00 32.58 34.03 1f04 s HIS 63 CO 0.00 -0.22 1.14 -1.12 -0.85 0.00 0.00 174.74 173.69 1f04 s SER 64 N 0.98 1.53 0.12 1.40 0.01 -1.26 -4.66 113.70 111.83 1f04 s SER 64 Ca -0.07 0.66 -0.29 0.00 1.31 0.00 0.00 55.95 57.56 1f04 s SER 64 Cb -0.08 -0.95 -0.08 0.00 0.21 0.00 0.00 66.02 65.12 1f04 s SER 64 CO -0.07 -3.75 1.60 0.71 0.41 0.00 0.00 173.24 172.15 1f04 h THR 65 N -2.33 0.24 -0.57 1.44 1.35 -2.02 0.17 112.91 111.21 1f04 h THR 65 Ca -0.46 0.00 0.09 0.00 -0.55 0.00 0.00 66.41 65.49 1f04 h THR 65 Cb 1.29 0.24 -0.11 0.00 -1.73 0.00 0.00 68.15 67.85 1f04 h THR 65 CO 0.39 0.00 -0.39 -0.78 -0.25 0.00 0.00 175.52 174.49 1f04 h ASP 66 N -0.58 -1.34 -0.57 5.36 3.58 -1.99 0.20 116.42 121.09 1f04 h ASP 66 Ca 0.03 0.23 0.04 0.00 0.42 0.00 0.00 57.03 57.76 1f04 h ASP 66 Cb 0.62 0.63 -0.04 0.00 1.72 0.00 0.00 39.33 42.25 1f04 h ASP 66 CO -0.23 -0.33 0.31 0.00 -2.88 0.00 0.00 179.24 176.12 1f04 h ALA 67 N 0.77 0.73 -0.88 -0.78 0.00 -1.81 0.27 119.26 117.56 1f04 h ALA 67 Ca 0.20 0.01 0.06 0.00 0.00 0.00 0.00 54.91 55.17 1f04 h ALA 67 Cb 0.56 -0.12 -0.06 0.00 0.00 0.00 0.00 17.79 18.17 1f04 h ALA 67 CO -0.67 -0.00 0.55 0.00 0.00 0.00 0.00 179.25 179.13 1f04 h ARG 68 N 0.61 0.99 -0.08 0.00 3.08 0.61 0.11 114.38 119.69 1f04 h ARG 68 Ca 0.24 -0.06 -0.09 0.00 0.07 0.00 0.00 59.98 60.14 1f04 h ARG 68 Cb 0.10 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 29.94 1f04 h ARG 68 CO -0.14 0.65 -0.30 0.93 -1.07 0.00 0.00 179.97 180.04 1f04 h GLU 69 N 1.02 0.34 -0.40 0.04 4.39 0.43 -3.13 114.58 117.27 1f04 h GLU 69 Ca 0.38 -0.26 0.08 0.00 0.34 0.00 0.00 59.36 59.90 1f04 h GLU 69 Cb 0.15 0.05 -0.08 0.00 -0.10 0.00 0.00 28.75 28.77 1f04 h GLU 69 CO -0.17 0.89 -0.14 1.25 -1.16 0.00 0.00 179.01 179.68 1f04 h LEU 70 N -0.13 -0.50 -0.94 1.33 5.85 -0.28 0.12 115.31 120.75 1f04 h LEU 70 Ca -0.01 0.14 0.18 0.00 0.84 0.00 0.00 57.88 59.02 1f04 h LEU 70 Cb 0.93 0.30 -0.17 0.00 0.37 0.00 0.00 40.66 42.09 1f04 h LEU 70 CO 0.06 -0.18 -0.26 -1.20 -0.34 0.00 0.00 178.44 176.53 1f04 n SER 71 N -5.34 -0.39 -0.24 1.25 7.64 0.35 0.26 113.62 117.14 1f04 n SER 71 Ca 0.02 1.61 0.09 0.00 1.01 0.00 0.00 58.87 61.61 1f04 n SER 71 Cb 0.25 -0.47 0.35 0.00 -1.01 0.00 0.00 64.21 63.34 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 0.74 0.00 1.43 1.57 -0.71 0.20 116.57 119.79 1f04 h LYS 72 Ca 0.43 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 59.16 1f04 h LYS 72 Cb 0.66 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.80 1f04 h LYS 72 CO -0.96 0.49 0.00 1.15 -0.57 0.00 0.00 179.45 179.56 1f04 h THR 73 N 0.76 0.00 -0.16 -0.16 2.02 -0.05 -1.31 112.91 114.01 1f04 h THR 73 Ca 0.39 -0.16 0.00 0.00 0.77 0.00 0.00 66.41 67.42 1f04 h THR 73 Cb 0.49 0.87 0.00 0.00 -1.74 0.00 0.00 68.15 67.77 1f04 h THR 73 CO -0.16 0.00 0.00 0.49 0.37 0.00 0.00 175.52 176.22 1f04 n PHE 74 N -2.48 0.21 -2.03 3.16 3.72 0.60 -4.99 117.46 115.65 1f04 n PHE 74 Ca -0.00 -0.21 -0.42 0.00 -0.05 0.00 0.00 57.45 56.77 1f04 n PHE 74 Cb 0.15 -0.01 -0.03 0.00 -0.94 0.00 0.00 39.48 38.65 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 -1.01 2.90 -0.15 4.37 -1.16 -0.49 -2.02 121.20 123.64 1f04 s ILE 75 Ca 0.19 0.64 0.02 0.00 -0.51 0.00 0.00 60.65 61.00 1f04 s ILE 75 Cb 0.11 -3.41 -0.11 0.00 0.61 0.00 0.00 42.46 39.66 1f04 s ILE 75 CO 0.16 0.05 -0.11 2.30 -2.81 0.00 0.00 174.94 174.53 1f04 n ILE 76 N 3.97 0.89 -0.93 2.00 -5.35 -1.00 -4.92 119.36 114.01 1f04 n ILE 76 Ca 0.13 -0.37 0.00 0.00 -0.27 0.00 0.00 62.75 62.24 1f04 n ILE 76 Cb 0.40 -1.00 0.00 0.00 -1.74 0.00 0.00 39.64 37.30 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 2.69 -0.68 3.36 3.28 0.00 -1.22 -4.23 105.19 108.39 1f04 n GLY 77 Ca -0.27 -0.48 -0.18 0.00 0.00 0.00 0.00 46.02 45.09 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 -0.52 1.39 0.19 1.61 2.02 -1.12 -0.43 118.70 121.84 1f04 s GLU 78 Ca 0.00 -1.70 -0.30 0.00 0.02 0.00 0.00 54.97 52.98 1f04 s GLU 78 Cb 0.00 -0.77 -0.09 0.00 0.10 0.00 0.00 34.13 33.38 1f04 s GLU 78 CO 0.00 -0.06 1.36 -1.17 0.02 0.00 0.00 175.26 175.41 1f04 s LEU 79 N -3.34 4.40 0.22 1.80 2.96 0.40 -0.52 118.68 124.60 1f04 s LEU 79 Ca 0.29 2.44 -0.32 0.00 -0.22 0.00 0.00 54.13 56.32 1f04 s LEU 79 Cb 0.05 -3.61 -0.13 0.00 0.50 0.00 0.00 46.19 43.00 1f04 s LEU 79 CO 0.09 -0.59 1.51 1.57 -1.32 0.00 0.00 176.35 177.61 1f04 n HIS 80 N 2.89 2.36 0.21 5.38 -0.00 0.14 -4.74 115.22 121.46 1f04 n HIS 80 Ca 0.08 0.32 0.03 0.00 -0.00 0.00 0.00 57.72 58.15 1f04 n HIS 80 Cb 0.42 -2.52 0.13 0.00 -0.00 0.00 0.00 29.99 28.02 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 2.61 0.00 -0.05 1.57 -0.04 -1.26 -1.45 135.00 136.38 1f04 n PRO 81 Ca 0.13 0.40 -0.02 0.00 -0.04 0.00 0.00 63.50 63.97 1f04 n PRO 81 Cb 0.32 -1.50 0.23 0.00 -0.04 0.00 0.00 33.50 32.51 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 0.61 1.07 3.54 3.58 -1.98 -3.12 116.42 120.12 1f04 h ASP 82 Ca 0.00 -0.13 -0.13 0.00 0.42 0.00 0.00 57.03 57.18 1f04 h ASP 82 Cb 0.10 -0.16 -0.02 0.00 1.72 0.00 0.00 39.33 40.98 1f04 h ASP 82 CO 0.00 0.69 -0.63 -0.78 -2.88 0.00 0.00 179.24 175.63 1f04 h ASP 83 N 0.60 0.00 0.00 2.28 3.58 -1.62 -3.53 116.42 117.74 1f04 h ASP 83 Ca 0.12 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.57 1f04 h ASP 83 Cb 0.40 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.45 1f04 h ASP 83 CO 0.02 0.63 0.00 -1.14 -2.88 0.00 0.00 179.24 175.87