#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 4.44 -0.30 0.00 1.01 -1.26 -4.79 120.40 119.50 1f04 s VAL 4 Ca 0.00 1.91 -0.06 0.00 0.00 0.00 0.00 61.98 63.83 1f04 s VAL 4 Cb 0.00 -4.24 0.15 0.00 0.00 0.00 0.00 36.38 32.29 1f04 s VAL 4 CO 0.00 0.40 0.63 -0.75 0.00 0.00 0.00 175.10 175.39 1f04 s LYS 5 N -0.47 0.57 0.35 2.72 2.20 -1.26 -5.09 119.74 118.76 1f04 s LYS 5 Ca 0.42 1.27 -0.15 0.00 -0.36 0.00 0.00 55.97 57.15 1f04 s LYS 5 Cb -0.23 0.75 -0.09 0.00 -1.51 0.00 0.00 37.83 36.75 1f04 s LYS 5 CO 0.28 -0.37 0.77 0.71 -0.36 0.00 0.00 175.35 176.38 1f04 s TYR 6 N 2.88 3.38 0.02 4.03 2.02 -1.26 -3.45 117.35 124.98 1f04 s TYR 6 Ca 0.05 1.23 0.07 0.00 -0.37 0.00 0.00 57.07 58.05 1f04 s TYR 6 Cb -0.13 -2.55 -0.02 0.00 -0.40 0.00 0.00 41.96 38.85 1f04 s TYR 6 CO -0.20 0.03 -0.20 0.71 -1.57 0.00 0.00 175.55 174.33 1f04 s TYR 7 N -2.08 1.75 0.55 2.71 2.02 -0.49 -4.77 117.35 117.03 1f04 s TYR 7 Ca 0.55 -0.35 -0.16 0.00 -0.37 0.00 0.00 57.07 56.73 1f04 s TYR 7 Cb -0.10 -1.07 -0.06 0.00 -0.40 0.00 0.00 41.96 40.32 1f04 s TYR 7 CO 0.19 0.04 1.01 0.95 -1.57 0.00 0.00 175.55 176.17 1f04 s THR 8 N -0.66 4.35 0.28 -0.71 -4.23 -1.26 -0.78 115.64 112.62 1f04 s THR 8 Ca 0.07 1.09 0.02 0.00 -1.18 0.00 0.00 61.69 61.68 1f04 s THR 8 Cb -0.08 -3.64 0.27 0.00 1.34 0.00 0.00 72.50 70.39 1f04 s THR 8 CO 0.01 -0.68 1.72 0.25 -0.54 0.00 0.00 174.62 175.38 1f04 h LEU 9 N 0.66 0.41 0.77 4.79 6.46 -1.98 0.08 115.31 126.49 1f04 h LEU 9 Ca -0.46 0.13 -0.03 0.00 -0.12 0.00 0.00 57.88 57.39 1f04 h LEU 9 Cb 1.19 0.08 -0.00 0.00 -0.73 0.00 0.00 40.66 41.20 1f04 h LEU 9 CO 0.60 0.10 -0.47 -0.08 -0.62 0.00 0.00 178.44 177.97 1f04 h GLU 10 N 0.50 -1.11 -0.52 1.25 4.57 -1.98 0.33 114.58 117.61 1f04 h GLU 10 Ca 0.52 0.08 0.10 0.00 -1.18 0.00 0.00 59.36 58.88 1f04 h GLU 10 Cb 0.88 0.25 -0.09 0.00 -0.16 0.00 0.00 28.75 29.63 1f04 h GLU 10 CO -0.45 -0.74 -0.03 0.93 -1.18 0.00 0.00 179.01 177.53 1f04 h GLU 11 N -1.15 0.08 -0.69 1.92 3.07 -1.79 -0.90 114.58 115.11 1f04 h GLU 11 Ca -0.10 -0.00 -0.03 0.00 -0.50 0.00 0.00 59.36 58.73 1f04 h GLU 11 Cb 0.93 -0.02 -0.03 0.00 -0.84 0.00 0.00 28.75 28.79 1f04 h GLU 11 CO 0.10 0.05 0.33 0.82 -1.40 0.00 0.00 179.01 178.91 1f04 h ILE 12 N 0.08 1.23 -0.64 3.13 2.04 -0.81 -2.58 117.51 119.96 1f04 h ILE 12 Ca 0.26 -0.65 0.09 0.00 1.00 0.00 0.00 64.86 65.56 1f04 h ILE 12 Cb 0.41 0.39 -0.07 0.00 -0.74 0.00 0.00 36.82 36.81 1f04 h ILE 12 CO -0.47 0.27 0.29 1.56 0.00 0.00 0.00 178.15 179.81 1f04 h GLN 13 N 0.96 0.50 -0.12 2.37 4.20 0.95 0.11 115.11 124.08 1f04 h GLN 13 Ca 0.24 -0.03 0.03 0.00 0.06 0.00 0.00 58.65 58.95 1f04 h GLN 13 Cb 0.13 -0.11 -0.00 0.00 0.30 0.00 0.00 27.48 27.79 1f04 h GLN 13 CO -0.03 0.33 0.22 0.87 -0.67 0.00 0.00 178.83 179.55 1f04 h LYS 14 N 0.52 0.00 -3.57 1.46 1.57 -0.83 -3.29 116.57 112.43 1f04 h LYS 14 Ca 0.31 0.00 -0.78 0.00 -1.87 0.00 0.00 60.65 58.31 1f04 h LYS 14 Cb 0.33 0.00 -0.29 0.00 0.08 0.00 0.00 32.23 32.35 1f04 h LYS 14 CO -0.26 0.00 0.31 -1.01 -0.57 0.00 0.00 179.45 177.92 1f04 s HIS 15 N -4.40 4.14 0.00 -1.35 3.76 0.37 -4.45 115.29 113.36 1f04 s HIS 15 Ca -0.04 -2.65 0.00 0.00 -0.15 0.00 0.00 55.06 52.22 1f04 s HIS 15 Cb 0.13 -3.74 0.00 0.00 1.11 0.00 0.00 32.58 30.08 1f04 s HIS 15 CO 0.45 -0.92 0.00 0.27 -0.85 0.00 0.00 174.74 173.68 1f04 n ASN 16 N 2.83 0.00 -3.39 1.40 0.23 -0.73 -0.82 115.26 114.77 1f04 n ASN 16 Ca 0.22 0.00 -0.26 0.00 -0.53 0.00 0.00 54.58 54.01 1f04 n ASN 16 Cb 0.40 0.00 -0.09 0.00 -2.08 0.00 0.00 39.78 38.01 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 -0.98 0.95 0.00 0.53 4.05 -1.26 -3.21 115.26 115.34 1f04 n ASN 17 Ca 0.00 -2.78 0.00 0.00 0.45 0.00 0.00 54.58 52.25 1f04 n ASN 17 Cb 0.00 -0.63 0.00 0.00 1.23 0.00 0.00 39.78 40.38 1f04 n ASN 17 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 177.26 173.01 1f04 n SER 18 N 1.86 0.00 -0.03 1.20 7.64 -1.26 -5.03 113.62 118.00 1f04 n SER 18 Ca 0.25 0.00 -0.03 0.00 1.01 0.00 0.00 58.87 60.11 1f04 n SER 18 Cb 0.47 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.66 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 0.00 0.19 -3.68 1.43 3.00 -1.26 -5.05 118.16 112.79 1f04 n LYS 19 Ca 0.00 0.22 -0.10 0.00 -0.00 0.00 0.00 58.31 58.43 1f04 n LYS 19 Cb 0.00 -0.99 -0.09 0.00 0.00 0.00 0.00 35.03 33.95 1f04 n LYS 19 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1f04 s SER 20 N -4.55 -0.65 -0.86 3.14 0.01 -1.26 -5.00 113.70 104.52 1f04 s SER 20 Ca -0.08 1.12 -0.25 0.00 1.31 0.00 0.00 55.95 58.05 1f04 s SER 20 Cb 0.01 1.04 -0.03 0.00 0.21 0.00 0.00 66.02 67.25 1f04 s SER 20 CO 0.13 -0.20 1.86 -0.89 0.41 0.00 0.00 173.24 174.55 1f04 s THR 21 N 1.13 3.49 0.57 1.44 2.01 -1.20 -1.78 115.64 121.30 1f04 s THR 21 Ca -0.07 -0.30 0.10 0.00 0.31 0.00 0.00 61.69 61.73 1f04 s THR 21 Cb -0.06 -4.13 0.08 0.00 0.01 0.00 0.00 72.50 68.40 1f04 s THR 21 CO -0.11 -1.07 0.78 0.26 -0.69 0.00 0.00 174.62 173.80 1f04 s TRP 22 N 9.27 1.46 0.00 4.92 0.52 -0.00 -2.04 118.94 133.07 1f04 s TRP 22 Ca 0.66 -0.71 0.00 0.00 0.02 0.00 0.00 56.10 56.07 1f04 s TRP 22 Cb -0.07 -2.21 0.00 0.00 -1.15 0.00 0.00 33.47 30.04 1f04 s TRP 22 CO 0.02 -1.13 0.00 1.47 0.02 0.00 0.00 176.95 177.33 1f04 n LEU 23 N -2.23 0.00 -4.15 2.99 -0.00 -1.25 -0.17 117.00 112.19 1f04 n LEU 23 Ca 0.15 0.00 -0.34 0.00 -0.00 0.00 0.00 56.01 55.83 1f04 n LEU 23 Cb 0.61 0.00 -0.15 0.00 -0.00 0.00 0.00 43.42 43.89 1f04 n LEU 23 CO 0.40 0.00 -0.45 -0.63 -0.00 0.00 0.00 177.39 176.71 1f04 s ILE 24 N -2.00 2.51 -0.37 1.47 1.01 -0.55 -3.21 121.20 120.06 1f04 s ILE 24 Ca 0.00 -1.12 0.01 0.00 0.00 0.00 0.00 60.65 59.54 1f04 s ILE 24 Cb 0.00 -2.26 0.10 0.00 0.01 0.00 0.00 42.46 40.32 1f04 s ILE 24 CO 0.00 0.25 0.12 -0.76 0.00 0.00 0.00 174.94 174.55 1f04 s LEU 25 N 1.27 4.97 -0.91 2.97 1.02 -0.04 -2.19 118.68 125.78 1f04 s LEU 25 Ca -0.00 -2.10 -0.01 0.00 0.02 0.00 0.00 54.13 52.04 1f04 s LEU 25 Cb -0.16 -1.72 -0.01 0.00 0.02 0.00 0.00 46.19 44.32 1f04 s LEU 25 CO -0.07 -0.45 0.77 1.41 0.02 0.00 0.00 176.35 178.03 1f04 n HIS 26 N 4.40 -1.76 -1.81 0.29 8.25 -1.26 -2.69 115.22 120.64 1f04 n HIS 26 Ca 0.01 0.72 -0.20 0.00 -0.26 0.00 0.00 57.72 57.99 1f04 n HIS 26 Cb 0.42 -4.27 -0.06 0.00 1.12 0.00 0.00 29.99 27.19 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 -3.31 -0.27 -4.49 4.41 4.01 -1.26 -4.97 117.16 111.27 1f04 n TYR 27 Ca -0.19 0.00 -0.24 0.00 -0.16 0.00 0.00 57.90 57.32 1f04 n TYR 27 Cb 0.62 -3.50 -0.17 0.00 -0.31 0.00 0.00 39.34 35.99 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 -4.07 1.50 -0.03 -0.72 1.02 -1.10 -0.56 119.74 115.79 1f04 s LYS 28 Ca 0.00 -0.34 -0.14 0.00 0.02 0.00 0.00 55.97 55.50 1f04 s LYS 28 Cb 0.00 -1.28 -0.05 0.00 -0.52 0.00 0.00 37.83 35.98 1f04 s LYS 28 CO 0.00 0.00 0.39 0.08 -0.92 0.00 0.00 175.35 174.90 1f04 s VAL 29 N 0.72 5.09 -0.09 3.17 1.01 -1.23 -0.86 120.40 128.21 1f04 s VAL 29 Ca -0.14 0.79 -0.01 0.00 0.00 0.00 0.00 61.98 62.62 1f04 s VAL 29 Cb -0.15 -3.69 0.03 0.00 0.00 0.00 0.00 36.38 32.56 1f04 s VAL 29 CO 0.03 0.55 -0.03 -0.31 0.00 0.00 0.00 175.10 175.34 1f04 s TYR 30 N -0.86 1.02 -0.54 5.22 2.02 -1.20 -1.84 117.35 121.18 1f04 s TYR 30 Ca 0.23 -0.44 -0.22 0.00 -0.37 0.00 0.00 57.07 56.27 1f04 s TYR 30 Cb -0.16 -0.99 0.05 0.00 -0.40 0.00 0.00 41.96 40.46 1f04 s TYR 30 CO 0.12 -0.42 0.80 0.34 -1.57 0.00 0.00 175.55 174.82 1f04 s ASP 31 N 1.86 6.28 -0.23 2.29 2.15 -1.23 -3.77 116.67 124.02 1f04 s ASP 31 Ca 0.05 -0.66 0.14 0.00 0.43 0.00 0.00 52.55 52.51 1f04 s ASP 31 Cb -0.13 -2.37 0.54 0.00 -0.30 0.00 0.00 42.92 40.67 1f04 s ASP 31 CO -0.07 -1.10 1.47 0.18 -0.17 0.00 0.00 175.17 175.49 1f04 n LEU 32 N 6.91 4.18 -0.06 -1.34 4.77 -0.87 -4.74 117.00 125.86 1f04 n LEU 32 Ca -0.02 -3.26 0.01 0.00 -0.03 0.00 0.00 56.01 52.71 1f04 n LEU 32 Cb 0.46 -0.59 0.33 0.00 -2.33 0.00 0.00 43.42 41.29 1f04 n LEU 32 CO 0.59 0.86 1.09 0.00 -1.33 0.00 0.00 177.39 178.60 1f04 h THR 33 N 1.61 1.16 -0.85 -5.08 1.03 -1.89 0.19 112.91 109.08 1f04 h THR 33 Ca 0.10 -0.46 -0.46 0.00 -0.01 0.00 0.00 66.41 65.57 1f04 h THR 33 Cb 1.61 0.57 -0.26 0.00 -1.07 0.00 0.00 68.15 68.99 1f04 h THR 33 CO 0.33 0.19 0.59 1.17 -0.01 0.00 0.00 175.52 177.79 1f04 n LYS 34 N -4.39 2.12 -0.17 0.00 4.81 -1.26 -3.86 118.16 115.41 1f04 n LYS 34 Ca 0.04 -2.60 0.00 0.00 -0.87 0.00 0.00 58.31 54.88 1f04 n LYS 34 Cb 0.13 -2.02 0.00 0.00 0.02 0.00 0.00 35.03 33.16 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 -0.85 0.00 0.37 5.64 7.35 0.64 -4.88 117.46 125.73 1f04 n PHE 35 Ca 0.51 0.00 -0.15 0.00 -0.76 0.00 0.00 57.45 57.05 1f04 n PHE 35 Cb 1.36 -0.01 -0.07 0.00 0.35 0.00 0.00 39.48 41.11 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 -0.82 -1.81 -2.13 3.38 -1.60 0.18 115.31 112.52 1f04 h LEU 36 Ca 0.00 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.97 1f04 h LEU 36 Cb 1.13 0.21 -0.00 0.00 0.09 0.00 0.00 40.66 42.09 1f04 h LEU 36 CO 0.00 -0.45 -0.09 1.05 0.09 0.00 0.00 178.44 179.04 1f04 h GLU 37 N -1.25 0.00 -0.19 1.13 9.09 -1.91 -2.56 114.58 118.89 1f04 h GLU 37 Ca -0.10 -0.00 -0.15 0.00 0.05 0.00 0.00 59.36 59.16 1f04 h GLU 37 Cb 0.75 -0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.85 1f04 h GLU 37 CO 0.16 0.10 -0.46 0.93 0.05 0.00 0.00 179.01 179.79 1f04 h GLU 38 N 0.00 0.65 -6.35 1.06 4.39 -1.88 -3.44 114.58 109.01 1f04 h GLU 38 Ca 0.00 -0.44 -0.54 0.00 0.34 0.00 0.00 59.36 58.71 1f04 h GLU 38 Cb 0.17 0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 28.88 1f04 h GLU 38 CO 0.01 1.06 0.87 -1.58 -1.16 0.00 0.00 179.01 178.22 1f04 s HIS 39 N -3.97 2.74 0.33 4.33 2.46 0.63 -4.92 115.29 116.89 1f04 s HIS 39 Ca -0.12 0.74 0.00 0.00 0.47 0.00 0.00 55.06 56.15 1f04 s HIS 39 Cb 0.07 -3.70 0.55 0.00 -0.13 0.00 0.00 32.58 29.38 1f04 s HIS 39 CO 0.84 -2.63 1.99 -1.00 -2.47 0.00 0.00 174.74 171.47 1f04 h PRO 40 N 8.04 0.93 -0.36 2.88 0.13 -1.86 -2.64 132.00 139.13 1f04 h PRO 40 Ca -0.38 -0.06 0.10 0.00 -0.87 0.00 0.00 66.00 64.79 1f04 h PRO 40 Cb 1.18 -0.21 -0.01 0.00 0.13 0.00 0.00 31.00 32.09 1f04 h PRO 40 CO 0.91 0.63 0.47 0.78 -0.23 0.00 0.00 178.00 180.56 1f04 h GLY 41 N 0.96 0.00 0.00 1.56 0.00 -1.92 -3.47 103.07 100.20 1f04 h GLY 41 Ca 0.25 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.58 1f04 h GLY 41 CO -0.05 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.10 1f04 n GLY 42 N -1.45 2.24 3.57 4.60 0.00 -0.99 -4.74 105.19 108.41 1f04 n GLY 42 Ca 0.06 -1.56 -0.26 0.00 0.00 0.00 0.00 46.02 44.25 1f04 n GLY 42 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1f04 s GLU 43 N -5.00 2.44 0.13 1.61 2.02 -1.26 -2.90 118.70 115.73 1f04 s GLU 43 Ca 0.00 -0.69 0.00 0.00 0.02 0.00 0.00 54.97 54.30 1f04 s GLU 43 Cb 0.00 -5.14 0.00 0.00 0.10 0.00 0.00 34.13 29.09 1f04 s GLU 43 CO 0.00 -3.80 0.00 0.00 0.02 0.00 0.00 175.26 171.48 1f04 n ALA 44 N 14.57 0.00 -0.06 5.21 0.00 -1.26 -4.89 120.51 134.08 1f04 n ALA 44 Ca 0.43 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.76 1f04 n ALA 44 Cb 0.47 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.88 1f04 n ALA 44 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.50 177.26 1f04 h VAL 45 N 0.00 1.11 -0.06 0.00 3.04 -1.82 0.30 116.25 118.83 1f04 h VAL 45 Ca 0.00 -0.30 -0.08 0.00 -1.01 0.00 0.00 66.70 65.31 1f04 h VAL 45 Cb 0.00 0.92 -0.01 0.00 -2.01 0.00 0.00 31.29 30.19 1f04 h VAL 45 CO 0.00 0.11 -0.32 -0.07 -1.01 0.00 0.00 177.57 176.27 1f04 h LEU 46 N 0.24 0.11 0.01 3.16 4.07 -1.92 -3.02 115.31 117.96 1f04 h LEU 46 Ca 0.08 -0.04 -0.22 0.00 0.08 0.00 0.00 57.88 57.78 1f04 h LEU 46 Cb 0.07 -0.03 -0.03 0.00 1.08 0.00 0.00 40.66 41.75 1f04 h LEU 46 CO -0.01 0.44 -1.09 -0.09 -1.08 0.00 0.00 178.44 176.60 1f04 h ARG 47 N 0.10 0.02 0.03 1.13 2.43 -1.72 -2.73 114.38 113.64 1f04 h ARG 47 Ca 0.01 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1f04 h ARG 47 Cb 0.63 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.19 1f04 h ARG 47 CO 0.05 0.97 -0.01 0.00 -1.51 0.00 0.00 179.97 179.47 1f04 h ALA 48 N 0.96 -0.04 0.00 2.80 0.00 -0.33 -3.18 119.26 119.46 1f04 h ALA 48 Ca -0.05 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1f04 h ALA 48 Cb 1.81 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.62 1f04 h ALA 48 CO 0.13 -0.21 0.00 1.04 0.00 0.00 0.00 179.25 180.22 1f04 n GLN 49 N -4.81 0.15 -1.53 0.00 1.13 -1.15 -4.87 117.38 106.29 1f04 n GLN 49 Ca -0.09 0.24 -0.43 0.00 -1.94 0.00 0.00 57.00 54.79 1f04 n GLN 49 Cb 0.31 -1.72 -0.00 0.00 0.11 0.00 0.00 30.24 28.93 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 -1.68 -0.81 -3.43 -1.58 0.00 -1.03 -2.59 120.51 109.39 1f04 n ALA 50 Ca 0.04 0.29 -0.19 0.00 0.00 0.00 0.00 53.44 53.58 1f04 n ALA 50 Cb 0.31 -1.91 0.07 0.00 0.00 0.00 0.00 19.45 17.91 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 1.47 -0.80 3.80 0.00 0.00 0.76 -4.73 105.19 105.69 1f04 n GLY 51 Ca 0.11 0.38 -0.01 0.00 0.00 0.00 0.00 46.02 46.50 1f04 n GLY 51 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1f04 s GLY 52 N -3.80 -0.17 -0.75 -0.02 0.00 -1.07 -4.50 107.32 97.02 1f04 s GLY 52 Ca 0.28 0.14 -0.26 0.00 0.00 0.00 0.00 44.72 44.88 1f04 s GLY 52 CO 0.77 1.94 1.53 0.51 0.00 0.00 0.00 173.10 177.85 1f04 s ASP 53 N -3.27 5.86 -0.10 1.64 -4.77 -1.26 -1.48 116.67 113.28 1f04 s ASP 53 Ca 0.19 -0.36 0.16 0.00 -3.30 0.00 0.00 52.55 49.25 1f04 s ASP 53 Cb 0.00 -2.55 0.58 0.00 -1.09 0.00 0.00 42.92 39.86 1f04 s ASP 53 CO 0.01 -2.03 1.49 0.00 0.70 0.00 0.00 175.17 175.34 1f04 n ALA 54 N 10.69 2.83 0.20 2.11 0.00 -0.93 -4.62 120.51 130.79 1f04 n ALA 54 Ca 0.15 -1.65 -0.15 0.00 0.00 0.00 0.00 53.44 51.79 1f04 n ALA 54 Cb 0.50 -0.80 -0.08 0.00 0.00 0.00 0.00 19.45 19.07 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 3.06 0.69 -0.92 0.00 2.02 -1.79 0.18 112.91 116.16 1f04 h THR 55 Ca 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 66.41 67.11 1f04 h THR 55 Cb 1.27 0.72 -0.04 0.00 -1.74 0.00 0.00 68.15 68.36 1f04 h THR 55 CO 0.17 0.02 0.58 0.00 0.37 0.00 0.00 175.52 176.66 1f04 h ALA 56 N 0.19 1.30 0.04 6.16 0.00 -1.90 -0.08 119.26 124.97 1f04 h ALA 56 Ca -0.05 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 1f04 h ALA 56 Cb 0.36 -0.37 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1f04 h ALA 56 CO 0.07 0.62 -0.02 -0.91 0.00 0.00 0.00 179.25 179.02 1f04 h ASN 57 N 1.25 -0.04 -0.23 0.00 4.21 -1.79 0.40 115.58 119.37 1f04 h ASN 57 Ca 0.33 -0.32 0.06 0.00 1.21 0.00 0.00 56.30 57.59 1f04 h ASN 57 Cb -0.10 0.01 -0.07 0.00 -1.12 0.00 0.00 38.32 37.04 1f04 h ASN 57 CO -0.07 0.30 -0.21 0.15 -1.29 0.00 0.00 177.43 176.30 1f04 h PHE 58 N -0.39 -0.56 -0.18 1.19 3.57 -0.41 -2.38 116.94 117.78 1f04 h PHE 58 Ca -0.01 0.04 -0.16 0.00 3.53 0.00 0.00 57.97 61.37 1f04 h PHE 58 Cb 0.36 0.28 -0.01 0.00 2.79 0.00 0.00 35.95 39.37 1f04 h PHE 58 CO 0.04 -0.29 -0.54 1.05 -2.23 0.00 0.00 178.31 176.34 1f04 h GLU 59 N -0.22 0.52 -0.37 1.11 -0.00 -1.03 -0.67 114.58 113.91 1f04 h GLU 59 Ca 0.13 -0.32 0.08 0.00 -0.00 0.00 0.00 59.36 59.25 1f04 h GLU 59 Cb 0.43 0.03 -0.07 0.00 -0.00 0.00 0.00 28.75 29.14 1f04 h GLU 59 CO -0.36 0.92 -0.11 0.00 -0.00 0.00 0.00 179.01 179.46 1f04 h ALA 60 N 1.01 0.22 -0.02 1.06 0.00 -0.63 -0.88 119.26 120.02 1f04 h ALA 60 Ca 0.01 0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 1f04 h ALA 60 Cb 1.07 0.31 -0.00 0.00 0.00 0.00 0.00 17.79 19.17 1f04 h ALA 60 CO 0.10 -0.47 0.00 0.28 0.00 0.00 0.00 179.25 179.16 1f04 h VAL 61 N -0.03 1.19 0.00 0.00 2.07 -1.39 -3.50 116.25 114.59 1f04 h VAL 61 Ca 0.18 -0.55 0.00 0.00 0.82 0.00 0.00 66.70 67.15 1f04 h VAL 61 Cb 0.30 1.53 0.00 0.00 -1.52 0.00 0.00 31.29 31.60 1f04 h VAL 61 CO -0.40 0.15 0.00 0.61 0.02 0.00 0.00 177.57 177.95 1f04 n GLY 62 N -0.47 0.85 2.71 2.17 0.00 -0.27 -5.08 105.19 105.11 1f04 n GLY 62 Ca -0.07 -1.50 -0.20 0.00 0.00 0.00 0.00 46.02 44.25 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 -1.47 -0.02 1.25 1.61 3.76 -1.26 -4.96 115.29 114.20 1f04 s HIS 63 Ca 0.00 0.20 -0.17 0.00 -0.15 0.00 0.00 55.06 54.94 1f04 s HIS 63 Cb 0.00 -0.46 0.31 0.00 1.11 0.00 0.00 32.58 33.54 1f04 s HIS 63 CO 0.00 -0.35 1.01 0.45 -0.85 0.00 0.00 174.74 174.99 1f04 s SER 64 N 2.22 0.36 0.15 1.40 0.15 -1.26 -4.43 113.70 112.29 1f04 s SER 64 Ca 0.04 1.14 -0.24 0.00 0.70 0.00 0.00 55.95 57.59 1f04 s SER 64 Cb -0.14 -1.73 0.03 0.00 -1.71 0.00 0.00 66.02 62.48 1f04 s SER 64 CO -0.07 -4.53 1.61 0.71 1.20 0.00 0.00 173.24 172.16 1f04 h THR 65 N -2.85 0.28 -0.42 6.45 1.35 -2.01 0.27 112.91 115.98 1f04 h THR 65 Ca -0.54 0.00 0.09 0.00 -0.55 0.00 0.00 66.41 65.41 1f04 h THR 65 Cb 1.33 0.28 -0.09 0.00 -1.73 0.00 0.00 68.15 67.95 1f04 h THR 65 CO 0.42 0.00 -0.22 -0.78 -0.25 0.00 0.00 175.52 174.69 1f04 h ASP 66 N -0.29 -0.75 -0.71 5.36 3.58 -1.99 0.24 116.42 121.85 1f04 h ASP 66 Ca 0.14 0.16 0.00 0.00 0.42 0.00 0.00 57.03 57.76 1f04 h ASP 66 Cb 0.52 0.39 -0.04 0.00 1.72 0.00 0.00 39.33 41.93 1f04 h ASP 66 CO -0.45 -0.25 0.46 0.00 -2.88 0.00 0.00 179.24 176.12 1f04 h ALA 67 N 1.10 0.91 0.00 -0.78 0.00 -1.60 0.31 119.26 119.20 1f04 h ALA 67 Ca 0.20 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.02 1f04 h ALA 67 Cb 0.46 -0.29 -0.00 0.00 0.00 0.00 0.00 17.79 17.95 1f04 h ALA 67 CO -0.50 0.34 -0.16 -0.09 0.00 0.00 0.00 179.25 178.84 1f04 h ARG 68 N 0.97 0.00 0.10 0.00 1.12 0.83 0.14 114.38 117.55 1f04 h ARG 68 Ca 0.26 0.00 -0.32 0.00 -1.11 0.00 0.00 59.98 58.81 1f04 h ARG 68 Cb -0.09 0.00 -0.02 0.00 -0.01 0.00 0.00 29.97 29.86 1f04 h ARG 68 CO -0.05 0.16 -1.70 0.93 -3.11 0.00 0.00 179.97 176.19 1f04 h GLU 69 N 0.00 0.22 -0.11 0.20 4.39 0.21 -3.28 114.58 116.21 1f04 h GLU 69 Ca -0.00 -0.38 0.02 0.00 0.34 0.00 0.00 59.36 59.34 1f04 h GLU 69 Cb 0.33 0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 29.09 1f04 h GLU 69 CO 0.02 1.05 -0.04 1.25 -1.16 0.00 0.00 179.01 180.13 1f04 h LEU 70 N 0.06 -0.14 -0.61 1.33 5.85 -0.05 -2.33 115.31 119.43 1f04 h LEU 70 Ca -0.31 0.04 0.10 0.00 0.84 0.00 0.00 57.88 58.56 1f04 h LEU 70 Cb 2.03 0.08 -0.11 0.00 0.37 0.00 0.00 40.66 43.03 1f04 h LEU 70 CO 0.13 -0.05 -0.37 0.77 -0.34 0.00 0.00 178.44 178.58 1f04 h SER 71 N -0.02 -1.29 -0.92 1.25 4.64 -1.11 0.33 113.55 116.44 1f04 h SER 71 Ca 0.06 0.24 0.26 0.00 -0.47 0.00 0.00 61.79 61.88 1f04 h SER 71 Cb 0.11 0.62 -0.14 0.00 -0.31 0.00 0.00 62.40 62.67 1f04 h SER 71 CO -0.13 -0.31 0.35 0.11 -0.87 0.00 0.00 176.83 175.98 1f04 h LYS 72 N -0.17 0.25 -0.06 4.77 1.79 -1.51 0.49 116.57 122.13 1f04 h LYS 72 Ca 0.22 -0.02 -0.01 0.00 -2.18 0.00 0.00 60.65 58.67 1f04 h LYS 72 Cb 0.56 -0.06 -0.00 0.00 -1.58 0.00 0.00 32.23 31.15 1f04 h LYS 72 CO -0.70 0.17 0.01 1.15 -1.08 0.00 0.00 179.45 178.99 1f04 h THR 73 N 0.26 1.04 -0.01 -0.16 2.02 0.16 -1.20 112.91 115.02 1f04 h THR 73 Ca 0.61 -0.14 0.00 0.00 0.77 0.00 0.00 66.41 67.65 1f04 h THR 73 Cb 1.28 0.99 0.00 0.00 -1.74 0.00 0.00 68.15 68.68 1f04 h THR 73 CO -0.63 0.05 -0.04 0.49 0.37 0.00 0.00 175.52 175.75 1f04 n PHE 74 N -4.49 0.00 -1.79 3.16 3.01 0.16 -4.96 117.46 112.55 1f04 n PHE 74 Ca -0.02 0.00 -0.42 0.00 1.01 0.00 0.00 57.45 58.02 1f04 n PHE 74 Cb 0.11 -0.03 -0.02 0.00 -0.01 0.00 0.00 39.48 39.54 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 -2.10 2.10 -0.78 4.37 2.07 -0.36 -3.49 121.20 123.01 1f04 s ILE 75 Ca 0.36 0.08 0.12 0.00 -1.41 0.00 0.00 60.65 59.80 1f04 s ILE 75 Cb 0.21 -3.05 -0.08 0.00 0.13 0.00 0.00 42.46 39.67 1f04 s ILE 75 CO 0.37 0.01 0.58 2.30 -1.91 0.00 0.00 174.94 176.30 1f04 n ILE 76 N 2.37 0.00 0.00 2.00 -5.35 -0.77 -4.93 119.36 112.68 1f04 n ILE 76 Ca 0.09 -0.28 0.00 0.00 -0.27 0.00 0.00 62.75 62.28 1f04 n ILE 76 Cb 0.37 1.06 0.00 0.00 -1.74 0.00 0.00 39.64 39.33 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 1.16 -0.25 3.25 3.28 0.00 -1.25 -4.59 105.19 106.80 1f04 n GLY 77 Ca 0.03 -0.70 -0.14 0.00 0.00 0.00 0.00 46.02 45.21 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 1.32 0.09 1.61 2.02 -1.22 -3.50 118.70 117.02 1f04 s GLU 78 Ca 0.00 -1.71 -0.30 0.00 0.02 0.00 0.00 54.97 52.98 1f04 s GLU 78 Cb 0.00 0.09 -0.06 0.00 0.10 0.00 0.00 34.13 34.27 1f04 s GLU 78 CO 0.00 -0.38 1.05 -1.17 0.02 0.00 0.00 175.26 174.77 1f04 s LEU 79 N -3.23 4.44 0.26 1.80 2.96 0.28 -1.39 118.68 123.79 1f04 s LEU 79 Ca 0.38 1.88 -0.29 0.00 -0.22 0.00 0.00 54.13 55.89 1f04 s LEU 79 Cb 0.07 -3.59 -0.15 0.00 0.50 0.00 0.00 46.19 43.02 1f04 s LEU 79 CO 0.14 -0.23 0.97 1.57 -1.32 0.00 0.00 176.35 177.48 1f04 n HIS 80 N 3.15 1.03 0.36 5.38 -0.00 0.03 -4.76 115.22 120.40 1f04 n HIS 80 Ca 0.05 0.74 0.10 0.00 -0.00 0.00 0.00 57.72 58.61 1f04 n HIS 80 Cb 0.48 -2.21 0.46 0.00 -0.00 0.00 0.00 29.99 28.72 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 0.93 0.15 -0.00 1.57 -0.04 -1.26 -2.42 135.00 133.93 1f04 n PRO 81 Ca 0.12 0.43 -0.05 0.00 -0.04 0.00 0.00 63.50 63.96 1f04 n PRO 81 Cb 0.30 -1.81 0.16 0.00 -0.04 0.00 0.00 33.50 32.10 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 0.55 -0.47 3.54 3.58 -1.97 -3.14 116.42 118.50 1f04 h ASP 82 Ca 0.00 -0.21 -0.04 0.00 0.42 0.00 0.00 57.03 57.20 1f04 h ASP 82 Cb 0.27 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 41.15 1f04 h ASP 82 CO 0.00 0.83 0.12 -0.78 -2.88 0.00 0.00 179.24 176.53 1f04 h ASP 83 N 0.46 0.71 0.00 2.28 1.82 -1.84 -3.52 116.42 116.33 1f04 h ASP 83 Ca 0.06 -0.23 0.00 0.00 -0.39 0.00 0.00 57.03 56.47 1f04 h ASP 83 Cb 0.76 -0.19 0.00 0.00 0.68 0.00 0.00 39.33 40.59 1f04 h ASP 83 CO 0.06 0.75 0.00 -1.14 -1.61 0.00 0.00 179.24 177.30