#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 0.07 0.13 0.00 0.11 -1.26 -5.10 120.40 114.35 1f04 s VAL 4 Ca 0.00 -0.54 -0.01 0.00 -2.93 0.00 0.00 61.98 58.50 1f04 s VAL 4 Cb 0.00 -0.93 -0.04 0.00 -1.53 0.00 0.00 36.38 33.88 1f04 s VAL 4 CO 0.00 -0.30 0.04 -1.59 -3.33 0.00 0.00 175.10 169.92 1f04 s LYS 5 N -2.44 0.92 0.24 1.54 0.00 -1.26 -5.11 119.74 113.64 1f04 s LYS 5 Ca -0.06 -1.43 0.11 0.00 0.00 0.00 0.00 55.97 54.59 1f04 s LYS 5 Cb -0.01 0.19 -0.05 0.00 0.00 0.00 0.00 37.83 37.96 1f04 s LYS 5 CO -0.02 -0.24 -0.20 0.71 0.00 0.00 0.00 175.35 175.60 1f04 s TYR 6 N -4.00 2.18 -0.01 1.78 1.51 -1.26 -2.94 117.35 114.60 1f04 s TYR 6 Ca 0.23 -0.38 0.04 0.00 -1.01 0.00 0.00 57.07 55.95 1f04 s TYR 6 Cb 0.07 -0.99 -0.01 0.00 -0.11 0.00 0.00 41.96 40.93 1f04 s TYR 6 CO 0.01 0.59 -0.13 0.71 -1.11 0.00 0.00 175.55 175.62 1f04 s TYR 7 N -2.35 1.22 0.45 2.71 1.51 -0.38 -4.75 117.35 115.76 1f04 s TYR 7 Ca 0.26 -0.25 -0.20 0.00 -1.01 0.00 0.00 57.07 55.86 1f04 s TYR 7 Cb -0.05 -0.80 -0.10 0.00 -0.11 0.00 0.00 41.96 40.90 1f04 s TYR 7 CO 0.12 -0.04 0.97 0.95 -1.11 0.00 0.00 175.55 176.44 1f04 s THR 8 N -0.23 4.32 0.30 -0.71 -4.23 -1.26 -0.76 115.64 113.07 1f04 s THR 8 Ca 0.04 1.40 0.06 0.00 -1.18 0.00 0.00 61.69 62.01 1f04 s THR 8 Cb -0.06 -3.59 0.29 0.00 1.34 0.00 0.00 72.50 70.48 1f04 s THR 8 CO -0.00 -0.35 1.72 0.25 -0.54 0.00 0.00 174.62 175.70 1f04 h LEU 9 N 1.74 0.52 0.54 4.79 6.46 -1.98 -1.18 115.31 126.19 1f04 h LEU 9 Ca -0.49 0.14 -0.02 0.00 -0.12 0.00 0.00 57.88 57.39 1f04 h LEU 9 Cb 1.19 0.07 -0.01 0.00 -0.73 0.00 0.00 40.66 41.18 1f04 h LEU 9 CO 0.61 0.07 -0.42 -0.08 -0.62 0.00 0.00 178.44 178.00 1f04 h GLU 10 N 0.51 -0.89 -0.52 1.25 4.57 -1.98 0.38 114.58 117.91 1f04 h GLU 10 Ca 0.59 0.06 0.10 0.00 -1.18 0.00 0.00 59.36 58.93 1f04 h GLU 10 Cb 1.09 0.20 -0.09 0.00 -0.16 0.00 0.00 28.75 29.80 1f04 h GLU 10 CO -0.49 -0.60 0.01 0.93 -1.18 0.00 0.00 179.01 177.69 1f04 h GLU 11 N -0.93 0.12 -0.50 1.92 3.07 -1.72 0.10 114.58 116.64 1f04 h GLU 11 Ca -0.07 -0.01 0.02 0.00 -0.50 0.00 0.00 59.36 58.80 1f04 h GLU 11 Cb 0.77 -0.03 -0.03 0.00 -0.84 0.00 0.00 28.75 28.63 1f04 h GLU 11 CO 0.01 0.08 0.31 0.82 -1.40 0.00 0.00 179.01 178.84 1f04 h ILE 12 N 0.13 1.08 -0.80 3.13 2.04 -1.03 -1.38 117.51 120.68 1f04 h ILE 12 Ca 0.26 -0.22 0.12 0.00 1.00 0.00 0.00 64.86 66.03 1f04 h ILE 12 Cb 0.40 0.39 -0.08 0.00 -0.74 0.00 0.00 36.82 36.79 1f04 h ILE 12 CO -0.43 0.12 0.41 1.56 0.00 0.00 0.00 178.15 179.80 1f04 h GLN 13 N 0.63 0.61 -0.16 2.37 1.08 0.96 0.95 115.11 121.57 1f04 h GLN 13 Ca 0.19 -0.04 0.05 0.00 -1.45 0.00 0.00 58.65 57.40 1f04 h GLN 13 Cb -0.02 -0.14 -0.01 0.00 -0.05 0.00 0.00 27.48 27.26 1f04 h GLN 13 CO -0.07 0.41 0.12 0.87 -0.95 0.00 0.00 178.83 179.21 1f04 h LYS 14 N 0.63 0.00 -4.37 1.46 1.57 0.28 -3.29 116.57 112.86 1f04 h LYS 14 Ca 0.41 0.00 -0.75 0.00 -1.87 0.00 0.00 60.65 58.44 1f04 h LYS 14 Cb 0.51 0.00 -0.19 0.00 0.08 0.00 0.00 32.23 32.63 1f04 h LYS 14 CO -0.32 0.00 1.28 0.72 -0.57 0.00 0.00 179.45 180.56 1f04 n HIS 15 N -4.31 4.72 -1.82 -1.35 8.25 0.33 -4.38 115.22 116.66 1f04 n HIS 15 Ca 0.01 -3.36 0.00 0.00 -0.26 0.00 0.00 57.72 54.10 1f04 n HIS 15 Cb 0.25 -2.06 0.00 0.00 1.12 0.00 0.00 29.99 29.30 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 4.84 0.00 -3.14 0.41 2.04 -0.79 -1.06 115.26 117.55 1f04 n ASN 16 Ca 0.35 -1.10 0.04 0.00 -0.44 0.00 0.00 54.58 53.43 1f04 n ASN 16 Cb 0.41 -0.02 -0.00 0.00 -2.53 0.00 0.00 39.78 37.64 1f04 n ASN 16 CO 0.00 0.00 0.00 0.21 -0.44 0.00 0.00 177.26 177.03 1f04 s ASN 17 N -0.10 -1.19 0.00 0.53 2.47 -1.26 -4.90 114.94 110.49 1f04 s ASN 17 Ca 0.00 0.10 0.00 0.00 0.42 0.00 0.00 52.86 53.38 1f04 s ASN 17 Cb 0.00 1.74 0.00 0.00 -1.45 0.00 0.00 41.25 41.54 1f04 s ASN 17 CO 0.00 -0.21 0.00 -0.24 -3.72 0.00 0.00 177.10 172.93 1f04 n SER 18 N 5.24 0.00 -0.10 -4.21 2.88 -1.26 -4.64 113.62 111.54 1f04 n SER 18 Ca 0.07 0.00 -0.09 0.00 -1.33 0.00 0.00 58.87 57.52 1f04 n SER 18 Cb 0.56 0.00 -0.06 0.00 -0.75 0.00 0.00 64.21 63.95 1f04 n SER 18 CO 0.00 0.00 0.00 0.50 -1.23 0.00 0.00 175.04 174.31 1f04 h LYS 19 N 0.00 -0.24 -1.13 -1.46 1.63 -1.93 -3.45 116.57 109.99 1f04 h LYS 19 Ca 0.00 0.02 0.18 0.00 -0.85 0.00 0.00 60.65 60.00 1f04 h LYS 19 Cb 0.00 0.05 -0.32 0.00 -0.60 0.00 0.00 32.23 31.36 1f04 h LYS 19 CO 0.00 -0.16 0.83 0.45 -3.45 0.00 0.00 179.45 177.13 1f04 s SER 20 N -4.23 -0.10 -0.91 4.20 0.15 -1.26 -5.03 113.70 106.53 1f04 s SER 20 Ca -0.09 0.18 -0.24 0.00 0.70 0.00 0.00 55.95 56.50 1f04 s SER 20 Cb 0.05 0.21 0.05 0.00 -1.71 0.00 0.00 66.02 64.62 1f04 s SER 20 CO 0.39 -0.03 1.37 -0.89 1.20 0.00 0.00 173.24 175.28 1f04 s THR 21 N 0.07 3.89 0.54 6.45 2.01 -1.26 -1.89 115.64 125.45 1f04 s THR 21 Ca 0.07 -0.37 0.07 0.00 0.31 0.00 0.00 61.69 61.77 1f04 s THR 21 Cb -0.05 -4.99 0.05 0.00 0.01 0.00 0.00 72.50 67.52 1f04 s THR 21 CO -0.15 -1.89 0.55 0.26 -0.69 0.00 0.00 174.62 172.70 1f04 s TRP 22 N 5.15 1.67 0.00 4.92 0.52 -0.22 -2.70 118.94 128.28 1f04 s TRP 22 Ca 0.41 -0.76 0.00 0.00 0.02 0.00 0.00 56.10 55.78 1f04 s TRP 22 Cb -0.03 -2.05 0.00 0.00 -1.15 0.00 0.00 33.47 30.23 1f04 s TRP 22 CO -0.01 -0.69 0.00 1.47 0.02 0.00 0.00 176.95 177.74 1f04 n LEU 23 N -1.92 0.00 -4.30 2.99 -0.00 -1.25 -0.14 117.00 112.38 1f04 n LEU 23 Ca 0.05 0.00 -0.34 0.00 -0.00 0.00 0.00 56.01 55.73 1f04 n LEU 23 Cb 0.63 0.00 -0.15 0.00 -0.00 0.00 0.00 43.42 43.90 1f04 n LEU 23 CO 0.40 0.00 -0.44 -0.63 -0.00 0.00 0.00 177.39 176.72 1f04 s ILE 24 N -2.00 2.98 -0.36 1.47 1.01 -1.05 -3.26 121.20 120.00 1f04 s ILE 24 Ca 0.00 -0.65 0.01 0.00 0.00 0.00 0.00 60.65 60.01 1f04 s ILE 24 Cb 0.00 -2.29 0.11 0.00 0.01 0.00 0.00 42.46 40.29 1f04 s ILE 24 CO 0.00 0.49 0.13 -0.76 0.00 0.00 0.00 174.94 174.80 1f04 s LEU 25 N 0.92 3.03 -0.91 2.97 1.02 -0.15 -1.65 118.68 123.91 1f04 s LEU 25 Ca -0.02 -2.10 -0.04 0.00 0.02 0.00 0.00 54.13 51.99 1f04 s LEU 25 Cb -0.15 -1.12 -0.05 0.00 0.02 0.00 0.00 46.19 44.89 1f04 s LEU 25 CO -0.01 -0.36 0.79 1.41 0.02 0.00 0.00 176.35 178.21 1f04 n HIS 26 N 4.27 -2.05 -2.24 0.29 8.25 -1.26 -2.96 115.22 119.52 1f04 n HIS 26 Ca 0.03 0.74 -0.18 0.00 -0.26 0.00 0.00 57.72 58.04 1f04 n HIS 26 Cb 0.39 -4.00 -0.02 0.00 1.12 0.00 0.00 29.99 27.48 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 -0.94 -3.79 4.41 4.01 -1.26 -4.95 117.16 111.56 1f04 n TYR 27 Ca -0.09 0.00 -0.14 0.00 -0.16 0.00 0.00 57.90 57.51 1f04 n TYR 27 Cb 0.61 -3.51 -0.15 0.00 -0.31 0.00 0.00 39.34 35.98 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 -4.75 -0.01 -0.13 -0.72 2.20 -1.15 -0.65 119.74 114.52 1f04 s LYS 28 Ca 0.00 0.18 -0.11 0.00 -0.36 0.00 0.00 55.97 55.68 1f04 s LYS 28 Cb 0.00 -0.19 -0.05 0.00 -1.51 0.00 0.00 37.83 36.08 1f04 s LYS 28 CO 0.00 -0.14 0.22 0.08 -0.36 0.00 0.00 175.35 175.15 1f04 s VAL 29 N 0.88 5.36 -0.10 4.02 1.01 -1.11 -0.98 120.40 129.47 1f04 s VAL 29 Ca -0.07 0.39 0.01 0.00 0.00 0.00 0.00 61.98 62.31 1f04 s VAL 29 Cb -0.10 -3.53 0.02 0.00 0.00 0.00 0.00 36.38 32.77 1f04 s VAL 29 CO -0.03 0.51 -0.13 -0.31 0.00 0.00 0.00 175.10 175.14 1f04 s TYR 30 N -0.30 1.77 -0.38 5.22 2.02 -1.20 -1.84 117.35 122.64 1f04 s TYR 30 Ca 0.15 -0.83 -0.20 0.00 -0.37 0.00 0.00 57.07 55.82 1f04 s TYR 30 Cb -0.13 -1.32 0.01 0.00 -0.40 0.00 0.00 41.96 40.12 1f04 s TYR 30 CO 0.04 -0.46 0.61 0.34 -1.57 0.00 0.00 175.55 174.51 1f04 s ASP 31 N 1.14 6.37 -0.16 2.29 2.15 -0.92 -3.77 116.67 123.78 1f04 s ASP 31 Ca -0.04 -0.02 0.16 0.00 0.43 0.00 0.00 52.55 53.07 1f04 s ASP 31 Cb -0.14 -2.31 0.34 0.00 -0.30 0.00 0.00 42.92 40.51 1f04 s ASP 31 CO -0.03 -0.62 1.18 0.18 -0.17 0.00 0.00 175.17 175.71 1f04 n LEU 32 N 6.03 2.47 -0.08 -1.34 4.77 -1.10 -4.81 117.00 122.95 1f04 n LEU 32 Ca -0.02 -3.40 -0.02 0.00 -0.03 0.00 0.00 56.01 52.54 1f04 n LEU 32 Cb 0.48 -0.46 0.22 0.00 -2.33 0.00 0.00 43.42 41.33 1f04 n LEU 32 CO 0.49 0.99 0.94 0.00 -1.33 0.00 0.00 177.39 178.48 1f04 h THR 33 N 0.50 1.22 -0.56 -5.08 1.03 -1.90 0.24 112.91 108.36 1f04 h THR 33 Ca -0.00 -0.85 -0.30 0.00 -0.01 0.00 0.00 66.41 65.24 1f04 h THR 33 Cb 1.01 0.82 -0.17 0.00 -1.07 0.00 0.00 68.15 68.74 1f04 h THR 33 CO 0.00 0.30 0.38 0.29 -0.01 0.00 0.00 175.52 176.49 1f04 n LYS 34 N -4.26 1.73 -0.18 0.00 5.02 -1.26 -3.54 118.16 115.67 1f04 n LYS 34 Ca 0.03 -1.71 0.00 0.00 -2.02 0.00 0.00 58.31 54.61 1f04 n LYS 34 Cb 0.25 -1.67 0.00 0.00 -0.02 0.00 0.00 35.03 33.59 1f04 n LYS 34 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1f04 n PHE 35 N -0.37 0.00 0.10 2.13 7.35 0.80 -4.89 117.46 122.58 1f04 n PHE 35 Ca 0.34 0.00 -0.04 0.00 -0.76 0.00 0.00 57.45 56.99 1f04 n PHE 35 Cb 1.10 -0.01 -0.02 0.00 0.35 0.00 0.00 39.48 40.91 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 -0.22 -1.33 -2.13 3.38 -1.51 0.36 115.31 113.86 1f04 h LEU 36 Ca 0.00 0.01 0.03 0.00 0.09 0.00 0.00 57.88 58.00 1f04 h LEU 36 Cb 1.14 0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.91 1f04 h LEU 36 CO 0.00 -0.15 0.47 -0.33 0.09 0.00 0.00 178.44 178.52 1f04 h GLU 37 N -0.28 0.87 -0.39 1.13 5.08 -1.92 -2.63 114.58 116.44 1f04 h GLU 37 Ca -0.03 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 58.25 1f04 h GLU 37 Cb 0.20 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.24 1f04 h GLU 37 CO 0.04 0.57 0.12 0.93 -1.00 0.00 0.00 179.01 179.68 1f04 h GLU 38 N 0.89 0.60 -5.59 2.33 4.39 -1.89 -3.43 114.58 111.88 1f04 h GLU 38 Ca 0.28 -0.13 -0.57 0.00 0.34 0.00 0.00 59.36 59.28 1f04 h GLU 38 Cb 0.01 -0.09 -0.03 0.00 -0.10 0.00 0.00 28.75 28.54 1f04 h GLU 38 CO -0.07 0.61 1.58 1.58 -1.16 0.00 0.00 179.01 181.54 1f04 n HIS 39 N -4.61 1.21 -1.86 4.33 -0.00 0.13 -4.79 115.22 109.62 1f04 n HIS 39 Ca -0.01 0.29 -0.42 0.00 0.46 0.00 0.00 57.72 58.05 1f04 n HIS 39 Cb 0.18 -2.50 -0.01 0.00 -0.12 0.00 0.00 29.99 27.54 1f04 n HIS 39 CO 0.00 0.00 0.00 -0.35 0.46 0.00 0.00 176.34 176.45 1f04 n PRO 40 N 8.47 2.76 0.00 1.57 -0.04 -1.26 -3.18 135.00 143.32 1f04 n PRO 40 Ca 0.48 -2.67 0.00 0.00 -0.04 0.00 0.00 63.50 61.28 1f04 n PRO 40 Cb 0.24 -3.31 0.00 0.00 -0.04 0.00 0.00 33.50 30.39 1f04 n PRO 40 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1f04 n GLY 41 N 4.47 -0.58 0.00 0.55 0.00 -1.26 -5.12 105.19 103.24 1f04 n GLY 41 Ca 0.51 0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.59 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 -1.40 1.07 0.37 -0.02 0.00 -1.19 -4.98 105.19 99.03 1f04 n GLY 42 Ca 0.00 0.36 0.09 0.00 0.00 0.00 0.00 46.02 46.47 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 0.85 0.56 1.61 4.11 -1.78 -0.33 114.58 119.61 1f04 h GLU 43 Ca 0.00 -0.05 -0.03 0.00 0.07 0.00 0.00 59.36 59.35 1f04 h GLU 43 Cb 0.00 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.06 1f04 h GLU 43 CO 0.00 0.56 -0.29 0.00 0.07 0.00 0.00 179.01 179.35 1f04 h ALA 44 N 1.57 -0.79 -0.66 1.06 0.00 -1.95 0.36 119.26 118.86 1f04 h ALA 44 Ca 0.49 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 55.22 1f04 h ALA 44 Cb 0.61 0.33 -0.03 0.00 0.00 0.00 0.00 17.79 18.70 1f04 h ALA 44 CO -0.26 -0.95 0.35 -0.24 0.00 0.00 0.00 179.25 178.15 1f04 h VAL 45 N -0.79 1.21 -0.94 0.00 3.04 -1.91 0.22 116.25 117.09 1f04 h VAL 45 Ca -0.07 -0.54 0.12 0.00 -1.01 0.00 0.00 66.70 65.19 1f04 h VAL 45 Cb 0.62 0.37 -0.08 0.00 -2.01 0.00 0.00 31.29 30.18 1f04 h VAL 45 CO 0.11 0.23 0.57 0.25 -1.01 0.00 0.00 177.57 177.73 1f04 h LEU 46 N 0.90 0.83 -0.14 3.16 6.46 -0.51 -0.43 115.31 125.58 1f04 h LEU 46 Ca 0.23 0.05 -0.22 0.00 -0.12 0.00 0.00 57.88 57.82 1f04 h LEU 46 Cb 0.06 -0.11 0.01 0.00 -0.73 0.00 0.00 40.66 39.89 1f04 h LEU 46 CO -0.04 0.44 -0.79 -0.09 -0.62 0.00 0.00 178.44 177.35 1f04 h ARG 47 N 0.91 0.78 -0.37 1.25 9.65 0.46 -0.95 114.38 126.11 1f04 h ARG 47 Ca 0.47 -0.65 -0.09 0.00 -1.10 0.00 0.00 59.98 58.61 1f04 h ARG 47 Cb 0.47 0.14 -0.01 0.00 -1.39 0.00 0.00 29.97 29.18 1f04 h ARG 47 CO -0.27 1.26 -0.10 0.00 2.80 0.00 0.00 179.97 183.66 1f04 h ALA 48 N 0.53 0.51 0.00 2.80 0.00 -0.16 -2.65 119.26 120.29 1f04 h ALA 48 Ca -0.06 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.54 1f04 h ALA 48 Cb 1.42 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 19.08 1f04 h ALA 48 CO 0.16 0.38 0.00 1.96 0.00 0.00 0.00 179.25 181.75 1f04 h GLN 49 N 0.52 0.00 -6.80 0.00 1.08 -1.12 -3.47 115.11 105.32 1f04 h GLN 49 Ca 0.09 0.00 -0.57 0.00 -1.45 0.00 0.00 58.65 56.72 1f04 h GLN 49 Cb 0.62 0.00 0.14 0.00 -0.05 0.00 0.00 27.48 28.19 1f04 h GLN 49 CO 0.04 0.00 0.28 0.00 -0.95 0.00 0.00 178.83 178.20 1f04 n ALA 50 N -1.97 0.62 -3.50 3.87 0.00 -0.36 -2.77 120.51 116.40 1f04 n ALA 50 Ca 0.03 0.15 -0.19 0.00 0.00 0.00 0.00 53.44 53.44 1f04 n ALA 50 Cb 0.41 -2.17 0.08 0.00 0.00 0.00 0.00 19.45 17.77 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 1.07 -0.38 3.79 0.00 0.00 0.81 -4.84 105.19 105.64 1f04 n GLY 51 Ca 0.10 0.13 -0.04 0.00 0.00 0.00 0.00 46.02 46.21 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 -4.18 -0.14 -0.57 -0.02 0.00 -1.11 -4.48 107.32 96.83 1f04 s GLY 52 Ca 0.11 -0.05 -0.27 0.00 0.00 0.00 0.00 44.72 44.51 1f04 s GLY 52 CO 0.74 0.22 1.95 0.99 0.00 0.00 0.00 173.10 177.00 1f04 s ASP 53 N -3.00 5.16 0.00 1.64 1.01 -1.26 -2.52 116.67 117.71 1f04 s ASP 53 Ca 0.13 0.54 0.21 0.00 0.71 0.00 0.00 52.55 54.14 1f04 s ASP 53 Cb -0.03 -2.52 0.07 0.00 1.01 0.00 0.00 42.92 41.45 1f04 s ASP 53 CO 0.04 -2.42 1.07 0.00 0.21 0.00 0.00 175.17 174.07 1f04 n ALA 54 N 13.14 3.01 -0.32 5.23 0.00 -0.66 -4.62 120.51 136.30 1f04 n ALA 54 Ca 0.23 -0.63 -0.03 0.00 0.00 0.00 0.00 53.44 53.01 1f04 n ALA 54 Cb 0.52 -0.71 0.02 0.00 0.00 0.00 0.00 19.45 19.28 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 3.02 0.05 -0.83 0.00 2.02 -1.61 0.32 112.91 115.87 1f04 h THR 55 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.18 1f04 h THR 55 Cb 0.76 0.05 -0.04 0.00 -1.74 0.00 0.00 68.15 67.18 1f04 h THR 55 CO 0.00 0.00 0.53 0.00 0.37 0.00 0.00 175.52 176.42 1f04 h ALA 56 N 1.15 1.38 -0.05 6.16 0.00 -1.89 -0.12 119.26 125.89 1f04 h ALA 56 Ca 0.29 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 1f04 h ALA 56 Cb 0.57 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 1f04 h ALA 56 CO -0.88 0.56 -0.07 -0.97 0.00 0.00 0.00 179.25 177.89 1f04 h ASN 57 N 1.13 0.15 0.37 0.00 -0.73 -0.85 -0.36 115.58 115.28 1f04 h ASN 57 Ca 0.30 -0.53 -0.00 0.00 1.87 0.00 0.00 56.30 57.93 1f04 h ASN 57 Cb -0.10 -0.04 -0.03 0.00 0.27 0.00 0.00 38.32 38.41 1f04 h ASN 57 CO -0.06 0.65 -0.48 0.15 -0.37 0.00 0.00 177.43 177.32 1f04 h PHE 58 N -0.35 -1.33 -0.79 0.67 3.57 -0.46 -2.93 116.94 115.32 1f04 h PHE 58 Ca 0.00 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.52 1f04 h PHE 58 Cb 0.62 0.53 -0.04 0.00 2.79 0.00 0.00 35.95 39.85 1f04 h PHE 58 CO 0.11 -0.62 0.50 1.05 -2.23 0.00 0.00 178.31 177.12 1f04 h GLU 59 N -0.88 1.05 -0.99 1.11 -0.00 -1.06 -1.21 114.58 112.59 1f04 h GLU 59 Ca -0.03 -0.08 0.26 0.00 -0.00 0.00 0.00 59.36 59.51 1f04 h GLU 59 Cb 0.80 -0.23 -0.07 0.00 -0.00 0.00 0.00 28.75 29.25 1f04 h GLU 59 CO -0.13 0.71 0.67 0.00 -0.00 0.00 0.00 179.01 180.27 1f04 h ALA 60 N 1.48 2.47 -1.87 1.06 0.00 -0.88 0.32 119.26 121.84 1f04 h ALA 60 Ca 0.29 0.02 -0.71 0.00 0.00 0.00 0.00 54.91 54.50 1f04 h ALA 60 Cb -0.09 0.03 -0.34 0.00 0.00 0.00 0.00 17.79 17.39 1f04 h ALA 60 CO -0.06 -0.80 0.21 1.33 0.00 0.00 0.00 179.25 179.93 1f04 n VAL 61 N -4.46 4.39 -1.03 0.00 0.24 -0.46 -5.05 118.33 111.96 1f04 n VAL 61 Ca 0.22 -5.72 -0.49 0.00 -2.04 0.00 0.00 64.34 56.31 1f04 n VAL 61 Cb 0.90 -1.74 -0.10 0.00 -1.47 0.00 0.00 33.84 31.43 1f04 n VAL 61 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1f04 n GLY 62 N 0.38 -0.12 3.94 7.63 0.00 0.10 -4.92 105.19 112.20 1f04 n GLY 62 Ca 0.34 0.92 -0.24 0.00 0.00 0.00 0.00 46.02 47.04 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 4.86 3.21 0.79 1.61 3.76 -1.26 -5.11 115.29 123.16 1f04 s HIS 63 Ca 0.98 0.35 -0.10 0.00 -0.15 0.00 0.00 55.06 56.14 1f04 s HIS 63 Cb -1.23 -2.48 0.10 0.00 1.11 0.00 0.00 32.58 30.08 1f04 s HIS 63 CO 0.54 -0.54 1.14 -1.12 -0.85 0.00 0.00 174.74 173.91 1f04 s SER 64 N -4.26 4.36 0.18 1.40 0.01 -1.26 -4.81 113.70 109.33 1f04 s SER 64 Ca 0.51 0.52 -0.16 0.00 1.31 0.00 0.00 55.95 58.12 1f04 s SER 64 Cb -0.10 -0.98 0.14 0.00 0.21 0.00 0.00 66.02 65.29 1f04 s SER 64 CO 0.40 -1.94 1.65 0.74 0.41 0.00 0.00 173.24 174.51 1f04 h THR 65 N -0.97 0.53 -0.61 1.44 2.02 -1.99 0.69 112.91 114.02 1f04 h THR 65 Ca -0.45 0.00 0.12 0.00 0.77 0.00 0.00 66.41 66.85 1f04 h THR 65 Cb 1.31 0.53 -0.09 0.00 -1.74 0.00 0.00 68.15 68.15 1f04 h THR 65 CO 0.58 0.00 0.12 -0.78 0.37 0.00 0.00 175.52 175.81 1f04 h ASP 66 N -0.00 -0.02 -0.22 4.18 1.82 -1.99 0.19 116.42 120.39 1f04 h ASP 66 Ca 0.23 0.12 -0.01 0.00 -0.39 0.00 0.00 57.03 56.97 1f04 h ASP 66 Cb 0.34 0.16 -0.01 0.00 0.68 0.00 0.00 39.33 40.51 1f04 h ASP 66 CO -0.49 -0.00 0.09 0.00 -1.61 0.00 0.00 179.24 177.23 1f04 h ALA 67 N 1.49 0.28 -0.63 -0.78 0.00 -1.58 0.26 119.26 118.31 1f04 h ALA 67 Ca 0.32 -0.11 0.09 0.00 0.00 0.00 0.00 54.91 55.21 1f04 h ALA 67 Cb 0.49 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.15 1f04 h ALA 67 CO -0.42 -0.13 0.42 0.00 0.00 0.00 0.00 179.25 179.13 1f04 h ARG 68 N 0.20 0.47 0.14 0.00 -0.00 0.80 0.86 114.38 116.85 1f04 h ARG 68 Ca 0.07 -0.03 -0.21 0.00 -0.50 0.00 0.00 59.98 59.31 1f04 h ARG 68 Cb 0.17 -0.11 0.02 0.00 0.00 0.00 0.00 29.97 30.05 1f04 h ARG 68 CO -0.01 0.31 -0.98 0.93 0.00 0.00 0.00 179.97 180.22 1f04 h GLU 69 N 0.48 0.30 0.15 0.04 4.39 -0.43 -3.25 114.58 116.26 1f04 h GLU 69 Ca 0.29 -0.51 0.01 0.00 0.34 0.00 0.00 59.36 59.49 1f04 h GLU 69 Cb 0.49 0.19 -0.02 0.00 -0.10 0.00 0.00 28.75 29.30 1f04 h GLU 69 CO -0.09 1.24 -0.22 1.25 -1.16 0.00 0.00 179.01 180.04 1f04 h LEU 70 N -0.34 -0.60 -0.87 1.33 5.85 0.04 -0.69 115.31 120.04 1f04 h LEU 70 Ca -0.18 0.07 0.16 0.00 0.84 0.00 0.00 57.88 58.76 1f04 h LEU 70 Cb 1.69 0.22 -0.16 0.00 0.37 0.00 0.00 40.66 42.79 1f04 h LEU 70 CO 0.14 -0.31 -0.28 0.77 -0.34 0.00 0.00 178.44 178.42 1f04 h SER 71 N -0.43 -1.03 -0.83 1.25 4.64 -1.00 0.35 113.55 116.51 1f04 h SER 71 Ca 0.02 0.27 0.08 0.00 -0.47 0.00 0.00 61.79 61.68 1f04 h SER 71 Cb 0.43 0.61 -0.07 0.00 -0.31 0.00 0.00 62.40 63.06 1f04 h SER 71 CO -0.10 -0.29 0.49 0.11 -0.87 0.00 0.00 176.83 176.17 1f04 h LYS 72 N -0.03 0.85 -0.11 4.77 1.79 -1.22 0.16 116.57 122.78 1f04 h LYS 72 Ca 0.38 -0.05 0.03 0.00 -2.18 0.00 0.00 60.65 58.83 1f04 h LYS 72 Cb 0.62 -0.19 -0.00 0.00 -1.58 0.00 0.00 32.23 31.07 1f04 h LYS 72 CO -0.90 0.56 0.09 1.15 -1.08 0.00 0.00 179.45 179.28 1f04 h THR 73 N 0.87 0.80 -0.44 -0.16 2.02 0.96 -0.42 112.91 116.54 1f04 h THR 73 Ca 0.38 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.56 1f04 h THR 73 Cb 0.25 0.93 0.00 0.00 -1.74 0.00 0.00 68.15 67.60 1f04 h THR 73 CO -0.20 0.00 0.00 0.49 0.37 0.00 0.00 175.52 176.18 1f04 n PHE 74 N -4.29 0.58 -1.85 3.16 3.72 0.29 -4.97 117.46 114.10 1f04 n PHE 74 Ca -0.00 -0.29 -0.41 0.00 -0.05 0.00 0.00 57.45 56.69 1f04 n PHE 74 Cb 0.21 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.73 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 -1.42 2.24 -0.39 4.37 2.07 0.30 -2.18 121.20 126.20 1f04 s ILE 75 Ca 0.39 0.20 0.10 0.00 -1.41 0.00 0.00 60.65 59.93 1f04 s ILE 75 Cb 0.22 -3.13 -0.12 0.00 0.13 0.00 0.00 42.46 39.56 1f04 s ILE 75 CO 0.30 0.03 0.39 2.30 -1.91 0.00 0.00 174.94 176.05 1f04 n ILE 76 N 2.23 0.00 0.00 2.00 -5.35 -0.77 -4.87 119.36 112.60 1f04 n ILE 76 Ca 0.08 -0.26 0.00 0.00 -0.27 0.00 0.00 62.75 62.30 1f04 n ILE 76 Cb 0.38 0.87 0.00 0.00 -1.74 0.00 0.00 39.64 39.15 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 1.35 -0.13 3.39 3.28 0.00 -1.24 -4.68 105.19 107.17 1f04 n GLY 77 Ca 0.01 -0.98 -0.19 0.00 0.00 0.00 0.00 46.02 44.86 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 1.55 0.18 1.61 2.02 -1.15 -2.74 118.70 118.17 1f04 s GLU 78 Ca 0.00 -1.86 -0.30 0.00 0.02 0.00 0.00 54.97 52.83 1f04 s GLU 78 Cb 0.00 -0.61 -0.09 0.00 0.10 0.00 0.00 34.13 33.53 1f04 s GLU 78 CO 0.00 -0.24 1.35 -1.17 0.02 0.00 0.00 175.26 175.22 1f04 s LEU 79 N -3.42 4.40 0.35 1.80 2.96 0.18 -1.25 118.68 123.70 1f04 s LEU 79 Ca 0.37 2.42 -0.27 0.00 -0.22 0.00 0.00 54.13 56.43 1f04 s LEU 79 Cb 0.08 -3.61 -0.12 0.00 0.50 0.00 0.00 46.19 43.04 1f04 s LEU 79 CO 0.15 -0.59 1.08 1.57 -1.32 0.00 0.00 176.35 177.24 1f04 n HIS 80 N 2.94 1.48 0.44 5.38 -0.00 0.06 -4.71 115.22 120.82 1f04 n HIS 80 Ca 0.08 0.62 0.07 0.00 -0.00 0.00 0.00 57.72 58.48 1f04 n HIS 80 Cb 0.42 -2.28 0.31 0.00 -0.00 0.00 0.00 29.99 28.44 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 0.49 0.03 0.11 1.57 -0.04 -1.26 -2.29 135.00 133.61 1f04 n PRO 81 Ca 0.08 0.30 -0.04 0.00 -0.04 0.00 0.00 63.50 63.80 1f04 n PRO 81 Cb 0.35 -1.55 0.08 0.00 -0.04 0.00 0.00 33.50 32.34 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 0.07 -0.02 3.54 3.58 -1.97 -3.30 116.42 118.32 1f04 h ASP 82 Ca 0.00 -0.05 -0.01 0.00 0.42 0.00 0.00 57.03 57.39 1f04 h ASP 82 Cb 0.24 -0.02 -0.00 0.00 1.72 0.00 0.00 39.33 41.27 1f04 h ASP 82 CO 0.00 0.77 -0.02 -0.78 -2.88 0.00 0.00 179.24 176.34 1f04 h ASP 83 N 0.04 0.04 0.00 2.28 1.82 -1.83 -3.52 116.42 115.25 1f04 h ASP 83 Ca -0.01 -0.50 0.00 0.00 -0.39 0.00 0.00 57.03 56.13 1f04 h ASP 83 Cb 1.29 -0.01 0.00 0.00 0.68 0.00 0.00 39.33 41.28 1f04 h ASP 83 CO 0.10 0.53 0.00 0.54 -1.61 0.00 0.00 179.24 178.80