#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 0.05 -0.30 0.00 0.11 -1.26 -4.97 120.40 114.04 1f04 s VAL 4 Ca 0.00 -0.69 -0.16 0.00 -2.93 0.00 0.00 61.98 58.20 1f04 s VAL 4 Cb 0.00 -1.35 0.17 0.00 -1.53 0.00 0.00 36.38 33.66 1f04 s VAL 4 CO 0.00 -0.24 1.04 -0.75 -3.33 0.00 0.00 175.10 171.82 1f04 s LYS 5 N -3.84 0.27 0.42 1.54 2.20 -1.26 -5.06 119.74 114.01 1f04 s LYS 5 Ca 0.06 0.56 -0.16 0.00 -0.36 0.00 0.00 55.97 56.08 1f04 s LYS 5 Cb 0.01 0.20 -0.09 0.00 -1.51 0.00 0.00 37.83 36.44 1f04 s LYS 5 CO -0.08 -0.07 0.87 0.71 -0.36 0.00 0.00 175.35 176.41 1f04 s TYR 6 N 1.77 3.40 -0.02 4.03 1.51 -1.26 -3.62 117.35 123.17 1f04 s TYR 6 Ca -0.06 1.34 0.05 0.00 -1.01 0.00 0.00 57.07 57.39 1f04 s TYR 6 Cb -0.04 -2.66 -0.01 0.00 -0.11 0.00 0.00 41.96 39.14 1f04 s TYR 6 CO -0.15 -0.13 -0.17 0.71 -1.11 0.00 0.00 175.55 174.70 1f04 s TYR 7 N -2.30 1.55 0.61 2.71 2.02 -0.52 -4.82 117.35 116.59 1f04 s TYR 7 Ca 0.57 -0.33 -0.14 0.00 -0.37 0.00 0.00 57.07 56.79 1f04 s TYR 7 Cb -0.10 -1.01 -0.03 0.00 -0.40 0.00 0.00 41.96 40.42 1f04 s TYR 7 CO 0.23 -0.06 1.05 0.95 -1.57 0.00 0.00 175.55 176.15 1f04 s THR 8 N -0.28 4.00 0.26 -0.71 -4.23 -1.26 -0.78 115.64 112.63 1f04 s THR 8 Ca 0.04 0.86 -0.02 0.00 -1.18 0.00 0.00 61.69 61.39 1f04 s THR 8 Cb -0.08 -3.45 0.23 0.00 1.34 0.00 0.00 72.50 70.55 1f04 s THR 8 CO -0.00 -0.64 1.73 0.25 -0.54 0.00 0.00 174.62 175.41 1f04 h LEU 9 N 0.19 0.31 0.64 4.79 6.46 -1.96 0.36 115.31 126.09 1f04 h LEU 9 Ca -0.46 0.12 -0.03 0.00 -0.12 0.00 0.00 57.88 57.39 1f04 h LEU 9 Cb 1.21 0.09 0.01 0.00 -0.73 0.00 0.00 40.66 41.24 1f04 h LEU 9 CO 0.58 0.10 -0.31 -0.08 -0.62 0.00 0.00 178.44 178.11 1f04 h GLU 10 N 0.45 -0.83 -0.49 1.25 4.57 -1.98 0.26 114.58 117.81 1f04 h GLU 10 Ca 0.45 0.06 0.09 0.00 -1.18 0.00 0.00 59.36 58.77 1f04 h GLU 10 Cb 0.71 0.19 -0.07 0.00 -0.16 0.00 0.00 28.75 29.42 1f04 h GLU 10 CO -0.43 -0.54 0.08 0.93 -1.18 0.00 0.00 179.01 177.87 1f04 h GLU 11 N -0.89 0.20 -0.20 1.92 3.07 -1.83 0.15 114.58 116.99 1f04 h GLU 11 Ca -0.09 -0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.76 1f04 h GLU 11 Cb 0.67 -0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 28.52 1f04 h GLU 11 CO 0.14 0.13 0.13 0.82 -1.40 0.00 0.00 179.01 178.84 1f04 h ILE 12 N 0.21 1.07 -0.73 3.13 2.04 -0.75 -2.43 117.51 120.05 1f04 h ILE 12 Ca 0.25 -0.16 0.14 0.00 1.00 0.00 0.00 64.86 66.09 1f04 h ILE 12 Cb 0.34 0.81 -0.10 0.00 -0.74 0.00 0.00 36.82 37.14 1f04 h ILE 12 CO -0.34 0.07 0.25 1.56 0.00 0.00 0.00 178.15 179.68 1f04 h GLN 13 N 0.26 0.36 -0.25 2.37 1.08 0.46 -0.20 115.11 119.19 1f04 h GLN 13 Ca 0.07 -0.02 0.07 0.00 -1.45 0.00 0.00 58.65 57.32 1f04 h GLN 13 Cb 0.00 -0.08 -0.01 0.00 -0.05 0.00 0.00 27.48 27.34 1f04 h GLN 13 CO -0.01 0.24 0.31 0.87 -0.95 0.00 0.00 178.83 179.28 1f04 h LYS 14 N 0.37 0.00 -3.03 1.46 1.57 -0.23 -3.21 116.57 113.50 1f04 h LYS 14 Ca 0.40 0.00 -0.78 0.00 -1.87 0.00 0.00 60.65 58.40 1f04 h LYS 14 Cb 0.64 0.00 -0.21 0.00 0.08 0.00 0.00 32.23 32.73 1f04 h LYS 14 CO -0.43 0.00 1.46 0.72 -0.57 0.00 0.00 179.45 180.62 1f04 n HIS 15 N -3.65 2.57 -2.99 -1.35 8.25 -0.09 -4.66 115.22 113.31 1f04 n HIS 15 Ca 0.03 -2.67 -0.15 0.00 -0.26 0.00 0.00 57.72 54.68 1f04 n HIS 15 Cb 0.44 -1.57 -0.01 0.00 1.12 0.00 0.00 29.99 29.98 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 2.17 1.02 -3.82 0.41 0.23 -1.17 -1.68 115.26 112.43 1f04 n ASN 16 Ca 0.37 -2.90 -0.16 0.00 -0.53 0.00 0.00 54.58 51.36 1f04 n ASN 16 Cb 0.33 -0.56 -0.09 0.00 -2.08 0.00 0.00 39.78 37.38 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 -2.67 0.92 -1.17 0.53 3.84 -0.70 -4.96 114.94 110.73 1f04 s ASN 17 Ca 0.35 -1.56 -0.08 0.00 0.21 0.00 0.00 52.86 51.77 1f04 s ASN 17 Cb 0.39 0.46 -0.07 0.00 -0.55 0.00 0.00 41.25 41.48 1f04 s ASN 17 CO -0.04 -0.94 2.39 -0.24 -2.79 0.00 0.00 177.10 175.49 1f04 n SER 18 N -0.88 6.07 0.00 -4.21 2.88 -1.26 -1.97 113.62 114.25 1f04 n SER 18 Ca 0.04 -2.44 0.00 0.00 -1.33 0.00 0.00 58.87 55.14 1f04 n SER 18 Cb 0.64 -1.27 0.00 0.00 -0.75 0.00 0.00 64.21 62.83 1f04 n SER 18 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1f04 n LYS 19 N 4.21 0.00 -3.72 -1.46 4.81 -1.26 -5.13 118.16 115.61 1f04 n LYS 19 Ca 0.57 0.00 -0.13 0.00 -0.87 0.00 0.00 58.31 57.87 1f04 n LYS 19 Cb 0.19 0.00 -0.14 0.00 0.02 0.00 0.00 35.03 35.10 1f04 n LYS 19 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 1f04 s SER 20 N -0.56 -0.04 -0.43 3.14 0.01 -0.83 -4.92 113.70 110.06 1f04 s SER 20 Ca 0.00 0.42 0.02 0.00 1.31 0.00 0.00 55.95 57.70 1f04 s SER 20 Cb 0.00 0.33 0.13 0.00 0.21 0.00 0.00 66.02 66.68 1f04 s SER 20 CO 0.00 -0.17 0.21 -0.89 0.41 0.00 0.00 173.24 172.80 1f04 s THR 21 N 1.43 1.64 0.55 1.44 2.01 -1.25 -1.72 115.64 119.74 1f04 s THR 21 Ca -0.07 -2.57 0.09 0.00 0.31 0.00 0.00 61.69 59.45 1f04 s THR 21 Cb -0.11 -2.16 0.07 0.00 0.01 0.00 0.00 72.50 70.31 1f04 s THR 21 CO -0.07 -0.83 0.74 0.26 -0.69 0.00 0.00 174.62 174.03 1f04 s TRP 22 N 0.40 1.62 0.00 4.92 0.52 -0.68 -1.87 118.94 123.85 1f04 s TRP 22 Ca 0.16 -0.68 0.00 0.00 0.02 0.00 0.00 56.10 55.60 1f04 s TRP 22 Cb -0.24 -2.22 0.00 0.00 -1.15 0.00 0.00 33.47 29.86 1f04 s TRP 22 CO -0.03 -1.02 0.00 1.47 0.02 0.00 0.00 176.95 177.39 1f04 n LEU 23 N -2.17 0.00 -4.20 2.99 -0.00 -1.25 -0.13 117.00 112.24 1f04 n LEU 23 Ca 0.14 0.00 -0.34 0.00 -0.00 0.00 0.00 56.01 55.81 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 -0.45 -0.63 -0.00 0.00 0.00 177.39 176.71 1f04 s ILE 24 N -2.00 2.71 -0.31 1.47 1.01 -0.96 -3.32 121.20 119.80 1f04 s ILE 24 Ca 0.00 -0.84 0.03 0.00 0.00 0.00 0.00 60.65 59.84 1f04 s ILE 24 Cb 0.00 -2.25 0.08 0.00 0.01 0.00 0.00 42.46 40.30 1f04 s ILE 24 CO 0.00 0.39 -0.01 -0.76 0.00 0.00 0.00 174.94 174.57 1f04 s LEU 25 N 1.36 4.24 -1.24 2.97 1.02 -0.56 -1.39 118.68 125.07 1f04 s LEU 25 Ca 0.04 -1.81 -0.02 0.00 0.02 0.00 0.00 54.13 52.36 1f04 s LEU 25 Cb -0.15 -1.61 0.00 0.00 0.02 0.00 0.00 46.19 44.45 1f04 s LEU 25 CO -0.07 -0.31 1.02 1.41 0.02 0.00 0.00 176.35 178.42 1f04 n HIS 26 N 4.36 -2.32 -1.25 0.29 8.25 -1.26 -1.99 115.22 121.30 1f04 n HIS 26 Ca -0.04 0.95 -0.08 0.00 -0.26 0.00 0.00 57.72 58.28 1f04 n HIS 26 Cb 0.42 -5.04 -0.04 0.00 1.12 0.00 0.00 29.99 26.46 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 -4.32 0.00 -4.81 4.41 4.01 -1.26 -4.97 117.16 110.21 1f04 n TYR 27 Ca -0.23 0.00 -0.32 0.00 -0.16 0.00 0.00 57.90 57.19 1f04 n TYR 27 Cb 0.65 -2.12 -0.16 0.00 -0.31 0.00 0.00 39.34 37.39 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 -2.47 3.07 -0.02 -0.72 1.02 -0.84 -0.33 119.74 119.44 1f04 s LYS 28 Ca 0.00 -0.84 -0.17 0.00 0.02 0.00 0.00 55.97 54.98 1f04 s LYS 28 Cb 0.00 -2.43 -0.05 0.00 -0.52 0.00 0.00 37.83 34.83 1f04 s LYS 28 CO 0.00 0.05 0.47 0.08 -0.92 0.00 0.00 175.35 175.03 1f04 s VAL 29 N 0.66 5.01 -0.22 3.17 1.01 -1.17 -1.50 120.40 127.36 1f04 s VAL 29 Ca -0.10 0.97 -0.01 0.00 0.00 0.00 0.00 61.98 62.84 1f04 s VAL 29 Cb -0.16 -3.79 0.06 0.00 0.00 0.00 0.00 36.38 32.48 1f04 s VAL 29 CO 0.02 0.49 -0.02 -0.31 0.00 0.00 0.00 175.10 175.27 1f04 s TYR 30 N -0.50 1.88 -0.61 5.22 2.02 -1.21 -1.78 117.35 122.37 1f04 s TYR 30 Ca 0.26 -1.42 -0.25 0.00 -0.37 0.00 0.00 57.07 55.29 1f04 s TYR 30 Cb -0.17 -1.37 0.05 0.00 -0.40 0.00 0.00 41.96 40.07 1f04 s TYR 30 CO 0.14 -0.71 1.04 0.34 -1.57 0.00 0.00 175.55 174.78 1f04 s ASP 31 N 1.57 6.28 0.00 2.29 2.15 -1.23 -3.94 116.67 123.79 1f04 s ASP 31 Ca -0.04 -0.47 0.00 0.00 0.43 0.00 0.00 52.55 52.47 1f04 s ASP 31 Cb -0.18 -2.47 0.00 0.00 -0.30 0.00 0.00 42.92 39.97 1f04 s ASP 31 CO -0.07 -1.42 0.00 0.18 -0.17 0.00 0.00 175.17 173.69 1f04 n LEU 32 N 7.99 0.00 0.00 -1.34 4.32 -0.78 -4.92 117.00 122.26 1f04 n LEU 32 Ca 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.00 1f04 n LEU 32 Cb 0.47 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.27 1f04 n LEU 32 CO 0.66 0.00 0.00 1.07 -1.22 0.00 0.00 177.39 177.90 1f04 n THR 33 N 0.00 0.00 0.57 -5.08 5.66 -1.25 -4.01 114.28 110.18 1f04 n THR 33 Ca 0.00 0.00 0.09 0.00 -3.05 0.00 0.00 64.05 61.09 1f04 n THR 33 Cb 0.00 0.00 0.37 0.00 -1.55 0.00 0.00 70.33 69.15 1f04 n THR 33 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1f04 n LYS 34 N 0.00 0.02 -0.11 1.09 4.81 -1.26 -1.44 118.16 121.27 1f04 n LYS 34 Ca 0.00 0.22 0.12 0.00 -0.87 0.00 0.00 58.31 57.78 1f04 n LYS 34 Cb 0.00 -1.53 0.16 0.00 0.02 0.00 0.00 35.03 33.68 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 -1.57 0.29 0.36 5.64 7.35 -1.26 -4.58 117.46 123.69 1f04 n PHE 35 Ca 0.04 -0.15 -0.18 0.00 -0.76 0.00 0.00 57.45 56.40 1f04 n PHE 35 Cb 0.21 -0.00 -0.09 0.00 0.35 0.00 0.00 39.48 39.94 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 4.46 -1.25 -1.36 -2.13 3.38 -1.58 0.43 115.31 117.27 1f04 h LEU 36 Ca 0.00 0.08 0.05 0.00 0.09 0.00 0.00 57.88 58.10 1f04 h LEU 36 Cb 0.97 0.39 -0.04 0.00 0.09 0.00 0.00 40.66 42.07 1f04 h LEU 36 CO 0.00 -0.69 0.47 1.05 0.09 0.00 0.00 178.44 179.36 1f04 h GLU 37 N -1.07 0.78 -0.42 1.13 4.11 -1.81 -1.85 114.58 115.46 1f04 h GLU 37 Ca -0.08 -0.05 -0.10 0.00 0.07 0.00 0.00 59.36 59.20 1f04 h GLU 37 Cb 0.89 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.94 1f04 h GLU 37 CO 0.03 0.52 -0.13 0.93 0.07 0.00 0.00 179.01 180.43 1f04 h GLU 38 N 0.80 0.76 -6.28 1.06 5.08 -1.74 -3.44 114.58 110.82 1f04 h GLU 38 Ca 0.30 -0.26 -0.55 0.00 -1.00 0.00 0.00 59.36 57.85 1f04 h GLU 38 Cb 0.15 -0.06 0.01 0.00 0.50 0.00 0.00 28.75 29.35 1f04 h GLU 38 CO -0.09 0.86 1.22 -1.58 -1.00 0.00 0.00 179.01 178.42 1f04 s HIS 39 N -4.75 1.50 0.07 4.33 2.46 0.15 -4.86 115.29 114.19 1f04 s HIS 39 Ca -0.09 -0.10 0.33 0.00 0.47 0.00 0.00 55.06 55.67 1f04 s HIS 39 Cb 0.14 -4.11 1.52 0.00 -0.13 0.00 0.00 32.58 30.00 1f04 s HIS 39 CO 0.82 -4.76 1.98 -1.00 -2.47 0.00 0.00 174.74 169.31 1f04 h PRO 40 N 10.93 0.00 -1.02 2.88 0.13 -1.86 -2.78 132.00 140.29 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 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1f04 h PRO 40 CO 0.95 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.13 1f04 n GLY 41 N -0.41 1.68 1.44 1.56 0.00 -1.26 -4.92 105.19 103.28 1f04 n GLY 41 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.35 -4.48 3.54 -0.02 0.00 -1.05 -4.42 105.19 99.12 1f04 n GLY 42 Ca 0.00 -0.40 -0.28 0.00 0.00 0.00 0.00 46.02 45.34 1f04 n GLY 42 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1f04 n GLU 43 N 0.96 0.55 0.00 1.61 0.28 -1.25 -2.65 120.64 120.14 1f04 n GLU 43 Ca 0.00 -0.27 0.00 0.00 -0.16 0.00 0.00 57.16 56.73 1f04 n GLU 43 Cb 0.00 -2.81 0.00 0.00 1.43 0.00 0.00 31.44 30.06 1f04 n GLU 43 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 1f04 n ALA 44 N 14.29 0.00 -0.01 -1.84 0.00 -1.26 -4.95 120.51 126.74 1f04 n ALA 44 Ca 0.50 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.84 1f04 n ALA 44 Cb 0.36 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.76 1f04 n ALA 44 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.50 177.11 1f04 h VAL 45 N 0.00 0.87 -0.46 0.00 -1.51 -1.71 0.47 116.25 113.91 1f04 h VAL 45 Ca 0.00 0.00 0.07 0.00 -1.23 0.00 0.00 66.70 65.54 1f04 h VAL 45 Cb 0.00 0.87 -0.06 0.00 -2.13 0.00 0.00 31.29 29.96 1f04 h VAL 45 CO 0.00 0.00 0.09 -0.07 -1.23 0.00 0.00 177.57 176.36 1f04 h LEU 46 N -0.01 0.01 -1.06 4.19 -0.00 -1.89 -0.02 115.31 116.53 1f04 h LEU 46 Ca 0.06 0.08 -0.09 0.00 -0.00 0.00 0.00 57.88 57.93 1f04 h LEU 46 Cb 0.10 0.11 -0.01 0.00 -0.00 0.00 0.00 40.66 40.85 1f04 h LEU 46 CO -0.13 0.04 -0.43 -0.09 -0.00 0.00 0.00 178.44 177.83 1f04 h ARG 47 N 0.23 0.00 0.04 1.13 1.12 -1.45 0.41 114.38 115.86 1f04 h ARG 47 Ca 0.23 0.00 -0.00 0.00 -1.11 0.00 0.00 59.98 59.09 1f04 h ARG 47 Cb 0.29 0.00 0.00 0.00 -0.01 0.00 0.00 29.97 30.25 1f04 h ARG 47 CO -0.29 0.43 -0.02 0.00 -3.11 0.00 0.00 179.97 176.98 1f04 h ALA 48 N 1.57 -0.05 0.00 2.80 0.00 0.33 -3.28 119.26 120.63 1f04 h ALA 48 Ca -0.00 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.58 1f04 h ALA 48 Cb 0.83 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.64 1f04 h ALA 48 CO 0.06 -0.10 0.00 1.96 0.00 0.00 0.00 179.25 181.17 1f04 h GLN 49 N -0.91 0.00 -6.58 0.00 7.50 -0.99 -3.46 115.11 110.67 1f04 h GLN 49 Ca -0.01 0.00 -0.58 0.00 0.50 0.00 0.00 58.65 58.56 1f04 h GLN 49 Cb 0.67 0.00 0.15 0.00 0.05 0.00 0.00 27.48 28.36 1f04 h GLN 49 CO 0.01 0.00 -0.11 0.00 -1.50 0.00 0.00 178.83 177.23 1f04 n ALA 50 N -1.89 -0.52 -3.64 3.87 0.00 0.14 -2.86 120.51 115.61 1f04 n ALA 50 Ca 0.03 0.10 -0.25 0.00 0.00 0.00 0.00 53.44 53.31 1f04 n ALA 50 Cb 0.33 -1.96 0.04 0.00 0.00 0.00 0.00 19.45 17.87 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 1.49 -0.74 3.65 0.00 0.00 0.81 -4.71 105.19 105.69 1f04 n GLY 51 Ca 0.11 0.35 -0.03 0.00 0.00 0.00 0.00 46.02 46.46 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 -3.81 -0.34 -0.11 -0.02 0.00 -1.13 -4.32 107.32 97.58 1f04 s GLY 52 Ca 0.29 0.67 -0.29 0.00 0.00 0.00 0.00 44.72 45.38 1f04 s GLY 52 CO 0.83 0.17 1.72 0.99 0.00 0.00 0.00 173.10 176.81 1f04 s ASP 53 N -2.77 6.45 -0.07 1.64 1.01 -1.26 -2.26 116.67 119.40 1f04 s ASP 53 Ca 0.11 2.05 0.10 0.00 0.71 0.00 0.00 52.55 55.52 1f04 s ASP 53 Cb 0.01 -2.53 0.15 0.00 1.01 0.00 0.00 42.92 41.56 1f04 s ASP 53 CO -0.03 -1.13 1.07 0.00 0.21 0.00 0.00 175.17 175.29 1f04 n ALA 54 N 7.99 2.12 0.10 5.23 0.00 -0.49 -4.77 120.51 130.69 1f04 n ALA 54 Ca 0.19 -1.84 -0.12 0.00 0.00 0.00 0.00 53.44 51.67 1f04 n ALA 54 Cb 0.44 -0.21 -0.06 0.00 0.00 0.00 0.00 19.45 19.62 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 0.17 0.62 -0.22 0.00 2.02 -1.79 0.20 112.91 113.92 1f04 h THR 55 Ca 0.00 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.23 1f04 h THR 55 Cb 0.78 0.62 -0.05 0.00 -1.74 0.00 0.00 68.15 67.77 1f04 h THR 55 CO 0.00 0.00 -0.08 0.00 0.37 0.00 0.00 175.52 175.81 1f04 h ALA 56 N 0.50 0.11 0.00 6.16 0.00 -1.90 -0.90 119.26 123.23 1f04 h ALA 56 Ca 0.02 0.08 0.01 0.00 0.00 0.00 0.00 54.91 55.02 1f04 h ALA 56 Cb 0.34 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.33 1f04 h ALA 56 CO -0.08 -0.50 -0.04 -0.91 0.00 0.00 0.00 179.25 177.72 1f04 h ASN 57 N -0.04 -0.11 -0.31 0.00 2.35 -1.77 0.25 115.58 115.94 1f04 h ASN 57 Ca 0.11 0.02 0.07 0.00 -0.55 0.00 0.00 56.30 55.95 1f04 h ASN 57 Cb 0.21 0.05 -0.08 0.00 0.05 0.00 0.00 38.32 38.55 1f04 h ASN 57 CO -0.25 -0.06 -0.22 0.15 -1.65 0.00 0.00 177.43 175.40 1f04 h PHE 58 N -0.07 -0.58 -0.68 1.19 3.57 -0.37 -1.54 116.94 118.47 1f04 h PHE 58 Ca 0.02 0.04 -0.07 0.00 3.53 0.00 0.00 57.97 61.48 1f04 h PHE 58 Cb 0.09 0.30 -0.03 0.00 2.79 0.00 0.00 35.95 39.10 1f04 h PHE 58 CO -0.11 -0.30 0.14 0.93 -2.23 0.00 0.00 178.31 176.74 1f04 h GLU 59 N -0.19 1.11 -0.75 1.11 4.39 -0.94 -2.86 114.58 116.45 1f04 h GLU 59 Ca 0.16 -0.28 0.09 0.00 0.34 0.00 0.00 59.36 59.67 1f04 h GLU 59 Cb 0.44 -0.14 -0.07 0.00 -0.10 0.00 0.00 28.75 28.88 1f04 h GLU 59 CO -0.43 1.00 0.40 0.00 -1.16 0.00 0.00 179.01 178.82 1f04 h ALA 60 N 1.06 1.05 -0.33 3.43 0.00 0.42 0.40 119.26 125.30 1f04 h ALA 60 Ca 0.21 0.05 0.02 0.00 0.00 0.00 0.00 54.91 55.19 1f04 h ALA 60 Cb 0.41 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1f04 h ALA 60 CO 0.01 0.00 0.17 0.28 0.00 0.00 0.00 179.25 179.71 1f04 h VAL 61 N 0.67 1.00 0.00 0.00 2.07 -1.20 -3.48 116.25 115.31 1f04 h VAL 61 Ca 0.37 -0.12 0.00 0.00 0.82 0.00 0.00 66.70 67.76 1f04 h VAL 61 Cb 0.37 0.62 0.00 0.00 -1.52 0.00 0.00 31.29 30.75 1f04 h VAL 61 CO -0.26 0.06 0.00 0.61 0.02 0.00 0.00 177.57 178.00 1f04 n GLY 62 N -1.19 2.22 1.39 2.17 0.00 0.13 -5.10 105.19 104.81 1f04 n GLY 62 Ca -0.00 -0.68 0.19 0.00 0.00 0.00 0.00 46.02 45.53 1f04 n GLY 62 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1f04 n HIS 63 N 0.00 -3.48 -4.16 1.61 8.25 -1.26 -4.69 115.22 111.48 1f04 n HIS 63 Ca 0.00 1.75 -0.11 0.00 -0.26 0.00 0.00 57.72 59.09 1f04 n HIS 63 Cb 0.00 -3.16 -0.09 0.00 1.12 0.00 0.00 29.99 27.86 1f04 n HIS 63 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 1f04 s SER 64 N -6.89 0.13 0.24 0.41 0.01 -1.26 -5.03 113.70 101.31 1f04 s SER 64 Ca 0.00 -1.29 -0.13 0.00 1.31 0.00 0.00 55.95 55.84 1f04 s SER 64 Cb 0.00 0.40 0.32 0.00 0.21 0.00 0.00 66.02 66.95 1f04 s SER 64 CO 0.00 -0.87 1.58 0.71 0.41 0.00 0.00 173.24 175.07 1f04 h THR 65 N 2.59 0.12 -0.66 1.44 1.35 -1.98 0.27 112.91 116.04 1f04 h THR 65 Ca -0.34 0.00 0.12 0.00 -0.55 0.00 0.00 66.41 65.63 1f04 h THR 65 Cb 1.24 0.12 -0.12 0.00 -1.73 0.00 0.00 68.15 67.66 1f04 h THR 65 CO 0.51 0.00 -0.33 -0.78 -0.25 0.00 0.00 175.52 174.67 1f04 h ASP 66 N -0.02 -1.15 -0.39 5.36 1.82 -1.99 0.13 116.42 120.18 1f04 h ASP 66 Ca 0.38 0.24 -0.07 0.00 -0.39 0.00 0.00 57.03 57.18 1f04 h ASP 66 Cb 0.61 0.59 -0.01 0.00 0.68 0.00 0.00 39.33 41.20 1f04 h ASP 66 CO -0.88 -0.30 -0.03 0.00 -1.61 0.00 0.00 179.24 176.43 1f04 h ALA 67 N 1.12 0.53 -0.72 -0.78 0.00 -0.94 0.22 119.26 118.69 1f04 h ALA 67 Ca 0.26 -0.28 0.14 0.00 0.00 0.00 0.00 54.91 55.04 1f04 h ALA 67 Cb 0.56 -0.14 -0.10 0.00 0.00 0.00 0.00 17.79 18.11 1f04 h ALA 67 CO -0.73 0.34 0.23 0.00 0.00 0.00 0.00 179.25 179.09 1f04 h ARG 68 N 0.53 0.34 -0.07 0.00 2.47 0.33 0.11 114.38 118.09 1f04 h ARG 68 Ca 0.11 -0.02 -0.16 0.00 -1.26 0.00 0.00 59.98 58.65 1f04 h ARG 68 Cb 0.52 -0.08 0.01 0.00 -1.65 0.00 0.00 29.97 28.77 1f04 h ARG 68 CO 0.03 0.22 -0.56 0.93 0.56 0.00 0.00 179.97 181.15 1f04 h GLU 69 N 0.35 0.50 -0.21 0.04 4.39 -0.47 -3.08 114.58 116.10 1f04 h GLU 69 Ca 0.40 -0.45 0.06 0.00 0.34 0.00 0.00 59.36 59.70 1f04 h GLU 69 Cb 0.63 0.10 -0.06 0.00 -0.10 0.00 0.00 28.75 29.32 1f04 h GLU 69 CO -0.44 1.08 -0.20 1.25 -1.16 0.00 0.00 179.01 179.54 1f04 h LEU 70 N 0.08 -0.64 -0.57 1.33 7.12 -0.01 -0.52 115.31 122.10 1f04 h LEU 70 Ca -0.05 0.12 0.12 0.00 0.13 0.00 0.00 57.88 58.20 1f04 h LEU 70 Cb 1.22 0.31 -0.10 0.00 -0.53 0.00 0.00 40.66 41.56 1f04 h LEU 70 CO 0.11 -0.24 -0.06 0.28 -0.13 0.00 0.00 178.44 178.40 1f04 h SER 71 N -0.22 -0.36 -1.00 1.25 0.02 -0.82 0.20 113.55 112.62 1f04 h SER 71 Ca 0.13 0.15 0.18 0.00 -0.84 0.00 0.00 61.79 61.41 1f04 h SER 71 Cb 0.41 0.29 -0.10 0.00 0.14 0.00 0.00 62.40 63.13 1f04 h SER 71 CO -0.34 -0.14 0.62 0.11 -1.14 0.00 0.00 176.83 175.94 1f04 h LYS 72 N 0.07 0.77 -0.01 3.45 1.57 -1.03 0.49 116.57 121.88 1f04 h LYS 72 Ca 0.29 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 59.03 1f04 h LYS 72 Cb 0.45 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 32.59 1f04 h LYS 72 CO -0.53 0.51 0.01 1.15 -0.57 0.00 0.00 179.45 180.02 1f04 h THR 73 N 0.79 0.76 -0.05 -0.16 2.02 0.24 -0.78 112.91 115.73 1f04 h THR 73 Ca 0.57 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.75 1f04 h THR 73 Cb 0.85 0.99 0.00 0.00 -1.74 0.00 0.00 68.15 68.25 1f04 h THR 73 CO -0.36 0.00 0.00 0.49 0.37 0.00 0.00 175.52 176.02 1f04 n PHE 74 N -4.19 0.04 -1.77 3.16 3.01 0.16 -4.98 117.46 112.88 1f04 n PHE 74 Ca -0.03 -0.02 -0.42 0.00 1.01 0.00 0.00 57.45 58.00 1f04 n PHE 74 Cb 0.10 0.00 -0.03 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 -1.96 2.13 -0.72 4.37 2.07 -0.29 -3.56 121.20 123.24 1f04 s ILE 75 Ca 0.34 0.10 0.16 0.00 -1.41 0.00 0.00 60.65 59.83 1f04 s ILE 75 Cb 0.20 -3.06 -0.18 0.00 0.13 0.00 0.00 42.46 39.56 1f04 s ILE 75 CO 0.32 0.01 0.67 2.30 -1.91 0.00 0.00 174.94 176.32 1f04 n ILE 76 N 3.60 0.00 0.00 2.00 -5.35 -0.73 -4.95 119.36 113.93 1f04 n ILE 76 Ca 0.14 -0.13 0.00 0.00 -0.27 0.00 0.00 62.75 62.49 1f04 n ILE 76 Cb 0.36 0.96 0.00 0.00 -1.74 0.00 0.00 39.64 39.22 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 1.39 -0.29 3.20 3.28 0.00 -1.25 -4.30 105.19 107.21 1f04 n GLY 77 Ca 0.03 -0.89 -0.12 0.00 0.00 0.00 0.00 46.02 45.04 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 1.15 0.25 1.61 2.02 -1.24 -3.07 118.70 117.43 1f04 s GLU 78 Ca 0.00 -1.59 -0.30 0.00 0.02 0.00 0.00 54.97 53.10 1f04 s GLU 78 Cb 0.00 0.27 -0.10 0.00 0.10 0.00 0.00 34.13 34.40 1f04 s GLU 78 CO 0.00 -0.37 1.33 -1.17 0.02 0.00 0.00 175.26 175.07 1f04 s LEU 79 N -3.14 4.42 0.29 1.80 2.96 0.55 -1.44 118.68 124.13 1f04 s LEU 79 Ca 0.36 2.54 -0.29 0.00 -0.22 0.00 0.00 54.13 56.52 1f04 s LEU 79 Cb 0.07 -3.63 -0.13 0.00 0.50 0.00 0.00 46.19 43.00 1f04 s LEU 79 CO 0.10 -0.55 1.20 1.57 -1.32 0.00 0.00 176.35 177.36 1f04 n HIS 80 N 1.95 1.83 0.70 5.38 -0.00 0.04 -4.72 115.22 120.40 1f04 n HIS 80 Ca 0.04 0.60 0.06 0.00 -0.00 0.00 0.00 57.72 58.42 1f04 n HIS 80 Cb 0.42 -2.35 0.35 0.00 -0.00 0.00 0.00 29.99 28.41 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 0.96 0.29 0.00 1.57 -0.04 -1.26 -1.77 135.00 134.74 1f04 n PRO 81 Ca 0.08 0.09 0.10 0.00 -0.04 0.00 0.00 63.50 63.73 1f04 n PRO 81 Cb 0.33 -1.50 0.04 0.00 -0.04 0.00 0.00 33.50 32.33 1f04 n PRO 81 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1f04 n ASP 82 N -1.15 2.22 -0.09 3.54 2.03 -1.26 -4.59 116.55 117.24 1f04 n ASP 82 Ca 0.08 -1.61 -0.15 0.00 0.52 0.00 0.00 54.79 53.63 1f04 n ASP 82 Cb 0.07 0.26 -0.09 0.00 -0.72 0.00 0.00 41.12 40.65 1f04 n ASP 82 CO 0.00 0.00 0.00 -0.78 -1.92 0.00 0.00 177.20 174.50 1f04 h ASP 83 N 2.96 0.00 0.00 1.67 1.82 -1.71 -3.51 116.42 117.66 1f04 h ASP 83 Ca 0.00 -0.44 0.00 0.00 -0.39 0.00 0.00 57.03 56.20 1f04 h ASP 83 Cb 0.74 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.75 1f04 h ASP 83 CO 0.00 1.18 0.00 -2.11 -1.61 0.00 0.00 179.24 176.70