#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f04 n VAL 4 N 0.00 2.91 -3.70 0.00 0.31 -1.26 -5.04 118.33 111.55 1f04 n VAL 4 Ca 0.00 -0.50 -0.13 0.00 -0.01 0.00 0.00 64.34 63.70 1f04 n VAL 4 Cb 0.00 -1.70 -0.13 0.00 -0.91 0.00 0.00 33.84 31.09 1f04 n VAL 4 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 1f04 s LYS 5 N -2.45 0.16 0.63 5.55 2.20 -1.26 -5.13 119.74 119.45 1f04 s LYS 5 Ca 0.63 0.59 -0.13 0.00 -0.36 0.00 0.00 55.97 56.70 1f04 s LYS 5 Cb -0.46 -0.11 -0.02 0.00 -1.51 0.00 0.00 37.83 35.72 1f04 s LYS 5 CO 0.56 -0.21 1.05 0.71 -0.36 0.00 0.00 175.35 177.09 1f04 s TYR 6 N 1.70 3.16 -0.04 4.03 2.02 -1.26 -4.35 117.35 122.61 1f04 s TYR 6 Ca -0.05 1.44 0.05 0.00 -0.37 0.00 0.00 57.07 58.15 1f04 s TYR 6 Cb -0.11 -2.90 -0.01 0.00 -0.40 0.00 0.00 41.96 38.54 1f04 s TYR 6 CO -0.08 -1.04 -0.20 0.71 -1.57 0.00 0.00 175.55 173.37 1f04 s TYR 7 N -2.81 1.88 0.62 2.71 2.02 -0.77 -4.80 117.35 116.20 1f04 s TYR 7 Ca 0.60 -0.49 -0.14 0.00 -0.37 0.00 0.00 57.07 56.67 1f04 s TYR 7 Cb -0.14 -1.24 -0.03 0.00 -0.40 0.00 0.00 41.96 40.15 1f04 s TYR 7 CO 0.46 -0.13 1.05 0.95 -1.57 0.00 0.00 175.55 176.31 1f04 s THR 8 N -0.16 3.99 0.33 -0.71 -4.23 -1.26 -0.97 115.64 112.62 1f04 s THR 8 Ca -0.00 0.84 0.09 0.00 -1.18 0.00 0.00 61.69 61.44 1f04 s THR 8 Cb -0.11 -3.44 0.32 0.00 1.34 0.00 0.00 72.50 70.61 1f04 s THR 8 CO 0.02 -0.65 1.77 0.25 -0.54 0.00 0.00 174.62 175.47 1f04 h LEU 9 N 0.12 0.70 0.75 4.79 6.46 -1.96 0.92 115.31 127.10 1f04 h LEU 9 Ca -0.46 0.10 -0.04 0.00 -0.12 0.00 0.00 57.88 57.36 1f04 h LEU 9 Cb 1.21 -0.02 0.01 0.00 -0.73 0.00 0.00 40.66 41.13 1f04 h LEU 9 CO 0.58 0.22 -0.36 -0.08 -0.62 0.00 0.00 178.44 178.17 1f04 h GLU 10 N 0.67 -0.97 -0.58 1.25 4.57 -1.98 0.28 114.58 117.81 1f04 h GLU 10 Ca 0.58 0.07 0.12 0.00 -1.18 0.00 0.00 59.36 58.95 1f04 h GLU 10 Cb 1.04 0.22 -0.10 0.00 -0.16 0.00 0.00 28.75 29.75 1f04 h GLU 10 CO -0.37 -0.65 -0.07 0.93 -1.18 0.00 0.00 179.01 177.67 1f04 h GLU 11 N -1.01 0.05 -0.12 1.92 3.07 -1.74 -0.50 114.58 116.25 1f04 h GLU 11 Ca -0.10 -0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 58.75 1f04 h GLU 11 Cb 0.77 -0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 28.67 1f04 h GLU 11 CO 0.17 0.04 0.07 0.82 -1.40 0.00 0.00 179.01 178.70 1f04 h ILE 12 N 0.06 1.10 -0.85 3.13 2.04 -0.80 -2.58 117.51 119.61 1f04 h ILE 12 Ca 0.29 -0.28 0.19 0.00 1.00 0.00 0.00 64.86 66.06 1f04 h ILE 12 Cb 0.46 1.06 -0.11 0.00 -0.74 0.00 0.00 36.82 37.48 1f04 h ILE 12 CO -0.55 0.09 0.36 1.56 0.00 0.00 0.00 178.15 179.61 1f04 h GLN 13 N 0.10 0.41 -0.06 2.37 1.08 0.78 0.17 115.11 119.96 1f04 h GLN 13 Ca 0.04 -0.02 0.02 0.00 -1.45 0.00 0.00 58.65 57.24 1f04 h GLN 13 Cb 0.09 -0.09 -0.00 0.00 -0.05 0.00 0.00 27.48 27.42 1f04 h GLN 13 CO -0.01 0.27 0.06 0.87 -0.95 0.00 0.00 178.83 179.07 1f04 h LYS 14 N 0.42 0.00 -2.88 1.46 1.57 -0.72 -3.17 116.57 113.25 1f04 h LYS 14 Ca 0.50 0.00 -0.80 0.00 -1.87 0.00 0.00 60.65 58.49 1f04 h LYS 14 Cb 0.89 0.00 -0.25 0.00 0.08 0.00 0.00 32.23 32.95 1f04 h LYS 14 CO -0.48 0.00 1.10 0.72 -0.57 0.00 0.00 179.45 180.22 1f04 n HIS 15 N -4.01 2.43 -0.03 -1.35 8.25 0.60 -4.70 115.22 116.41 1f04 n HIS 15 Ca -0.02 -2.61 -0.03 0.00 -0.26 0.00 0.00 57.72 54.81 1f04 n HIS 15 Cb 0.15 -1.38 -0.01 0.00 1.12 0.00 0.00 29.99 29.88 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 1.50 0.64 -2.82 0.41 0.23 -1.17 -0.57 115.26 113.48 1f04 n ASN 16 Ca 0.33 0.18 -0.11 0.00 -0.53 0.00 0.00 54.58 54.45 1f04 n ASN 16 Cb 0.32 -0.59 0.04 0.00 -2.08 0.00 0.00 39.78 37.47 1f04 n ASN 16 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1f04 n ASN 17 N -3.13 -2.28 0.00 0.53 0.23 -1.26 -4.14 115.26 105.21 1f04 n ASN 17 Ca -0.04 -3.29 0.00 0.00 -0.53 0.00 0.00 54.58 50.72 1f04 n ASN 17 Cb 0.15 1.45 0.00 0.00 -2.08 0.00 0.00 39.78 39.31 1f04 n ASN 17 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 1f04 n SER 18 N 1.34 0.00 0.00 0.53 7.64 -1.26 -4.99 113.62 116.88 1f04 n SER 18 Ca 0.11 0.00 -0.17 0.00 1.01 0.00 0.00 58.87 59.81 1f04 n SER 18 Cb 0.63 0.28 -0.13 0.00 -1.01 0.00 0.00 64.21 63.98 1f04 n SER 18 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1f04 h LYS 19 N 0.00 0.23 -2.40 1.43 1.79 -1.94 -3.48 116.57 112.19 1f04 h LYS 19 Ca 0.00 -0.33 0.13 0.00 -2.18 0.00 0.00 60.65 58.27 1f04 h LYS 19 Cb 0.00 0.11 -0.11 0.00 -1.58 0.00 0.00 32.23 30.65 1f04 h LYS 19 CO 0.00 1.10 0.45 0.45 -1.08 0.00 0.00 179.45 180.38 1f04 s SER 20 N -6.64 -0.29 -0.73 0.86 0.15 -1.26 -5.10 113.70 100.68 1f04 s SER 20 Ca -0.15 -0.23 -0.18 0.00 0.70 0.00 0.00 55.95 56.09 1f04 s SER 20 Cb 0.00 0.47 0.13 0.00 -1.71 0.00 0.00 66.02 64.91 1f04 s SER 20 CO 0.78 -0.82 0.86 -0.89 1.20 0.00 0.00 173.24 174.37 1f04 s THR 21 N -3.29 4.88 0.49 6.45 2.01 -1.26 -3.06 115.64 121.87 1f04 s THR 21 Ca 0.08 -1.35 0.08 0.00 0.31 0.00 0.00 61.69 60.82 1f04 s THR 21 Cb -0.01 -4.59 0.04 0.00 0.01 0.00 0.00 72.50 67.95 1f04 s THR 21 CO -0.03 -1.25 0.59 0.26 -0.69 0.00 0.00 174.62 173.50 1f04 s TRP 22 N 2.39 2.10 0.00 4.92 0.52 0.27 -1.95 118.94 127.19 1f04 s TRP 22 Ca 0.19 -0.60 0.00 0.00 0.02 0.00 0.00 56.10 55.71 1f04 s TRP 22 Cb -0.16 -2.21 0.00 0.00 -1.15 0.00 0.00 33.47 29.95 1f04 s TRP 22 CO -0.00 -0.64 0.00 1.47 0.02 0.00 0.00 176.95 177.79 1f04 n LEU 23 N -1.93 0.00 -4.14 2.99 -0.00 -1.25 -0.19 117.00 112.48 1f04 n LEU 23 Ca 0.09 0.00 -0.33 0.00 -0.00 0.00 0.00 56.01 55.76 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 -0.43 -0.63 -0.00 0.00 0.00 177.39 176.73 1f04 s ILE 24 N -2.00 2.54 -0.37 1.47 1.01 0.19 -3.23 121.20 120.80 1f04 s ILE 24 Ca 0.00 -1.30 0.00 0.00 0.00 0.00 0.00 60.65 59.35 1f04 s ILE 24 Cb 0.00 -2.36 0.10 0.00 0.01 0.00 0.00 42.46 40.21 1f04 s ILE 24 CO 0.00 0.11 0.13 -0.76 0.00 0.00 0.00 174.94 174.41 1f04 s LEU 25 N 1.23 4.97 -1.10 2.97 1.02 -0.38 -1.49 118.68 125.89 1f04 s LEU 25 Ca -0.03 -2.04 -0.01 0.00 0.02 0.00 0.00 54.13 52.07 1f04 s LEU 25 Cb -0.18 -1.74 0.00 0.00 0.02 0.00 0.00 46.19 44.29 1f04 s LEU 25 CO -0.05 -0.46 0.92 1.41 0.02 0.00 0.00 176.35 178.19 1f04 n HIS 26 N 4.45 -2.05 -1.45 0.29 8.25 -1.26 -2.32 115.22 121.13 1f04 n HIS 26 Ca -0.00 0.86 -0.15 0.00 -0.26 0.00 0.00 57.72 58.16 1f04 n HIS 26 Cb 0.42 -4.79 -0.07 0.00 1.12 0.00 0.00 29.99 26.67 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 -3.93 0.00 -4.93 4.41 4.01 -1.26 -4.97 117.16 110.49 1f04 n TYR 27 Ca -0.24 0.00 -0.32 0.00 -0.16 0.00 0.00 57.90 57.18 1f04 n TYR 27 Cb 0.64 -2.86 -0.16 0.00 -0.31 0.00 0.00 39.34 36.65 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 -3.26 3.11 -0.01 -0.72 1.02 -0.98 -0.33 119.74 118.57 1f04 s LYS 28 Ca 0.00 -0.83 -0.17 0.00 0.02 0.00 0.00 55.97 54.99 1f04 s LYS 28 Cb 0.00 -2.42 -0.06 0.00 -0.52 0.00 0.00 37.83 34.83 1f04 s LYS 28 CO 0.00 0.11 0.48 0.08 -0.92 0.00 0.00 175.35 175.10 1f04 s VAL 29 N 0.53 4.98 -0.22 3.17 1.01 -1.15 -1.24 120.40 127.47 1f04 s VAL 29 Ca -0.13 1.00 -0.01 0.00 0.00 0.00 0.00 61.98 62.84 1f04 s VAL 29 Cb -0.17 -3.80 0.06 0.00 0.00 0.00 0.00 36.38 32.47 1f04 s VAL 29 CO 0.05 0.50 -0.01 -0.31 0.00 0.00 0.00 175.10 175.32 1f04 s TYR 30 N -0.60 1.83 -0.55 5.22 2.02 -1.20 -1.56 117.35 122.50 1f04 s TYR 30 Ca 0.26 -1.40 -0.27 0.00 -0.37 0.00 0.00 57.07 55.30 1f04 s TYR 30 Cb -0.17 -1.37 0.03 0.00 -0.40 0.00 0.00 41.96 40.06 1f04 s TYR 30 CO 0.14 -0.71 1.07 0.34 -1.57 0.00 0.00 175.55 174.83 1f04 s ASP 31 N 1.59 6.43 0.00 2.29 2.15 -1.20 -3.92 116.67 124.01 1f04 s ASP 31 Ca -0.03 -0.02 0.00 0.00 0.43 0.00 0.00 52.55 52.92 1f04 s ASP 31 Cb -0.18 -2.50 0.00 0.00 -0.30 0.00 0.00 42.92 39.94 1f04 s ASP 31 CO -0.07 -1.33 0.00 0.18 -0.17 0.00 0.00 175.17 173.77 1f04 n LEU 32 N 7.93 0.00 0.00 -1.34 4.32 -0.82 -4.93 117.00 122.16 1f04 n LEU 32 Ca 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.05 1f04 n LEU 32 Cb 0.48 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.28 1f04 n LEU 32 CO 0.68 0.00 0.00 0.41 -1.22 0.00 0.00 177.39 177.26 1f04 n THR 33 N 0.00 0.00 1.30 -5.08 -1.04 -1.25 -4.02 114.28 104.19 1f04 n THR 33 Ca 0.00 0.00 0.12 0.00 -2.04 0.00 0.00 64.05 62.13 1f04 n THR 33 Cb 0.00 0.00 0.66 0.00 -1.82 0.00 0.00 70.33 69.17 1f04 n THR 33 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 1f04 n LYS 34 N 0.00 0.51 -0.18 -2.82 5.02 -1.26 -2.07 118.16 117.37 1f04 n LYS 34 Ca 0.00 0.04 0.07 0.00 -2.02 0.00 0.00 58.31 56.40 1f04 n LYS 34 Cb 0.00 -1.50 0.17 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 -0.52 0.00 0.00 177.40 177.22 1f04 n PHE 35 N -1.17 0.48 0.42 2.13 7.35 -1.26 -4.68 117.46 120.73 1f04 n PHE 35 Ca 0.14 -0.39 -0.17 0.00 -0.76 0.00 0.00 57.45 56.27 1f04 n PHE 35 Cb 0.15 -0.01 -0.08 0.00 0.35 0.00 0.00 39.48 39.88 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 2.73 -0.99 -1.01 -2.13 3.38 -1.75 0.37 115.31 115.91 1f04 h LEU 36 Ca 0.00 0.04 -0.07 0.00 0.09 0.00 0.00 57.88 57.94 1f04 h LEU 36 Cb 0.76 0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.76 1f04 h LEU 36 CO 0.00 -0.67 -0.07 -0.33 0.09 0.00 0.00 178.44 177.46 1f04 h GLU 37 N -1.10 0.63 -0.40 1.13 5.08 -1.86 -3.17 114.58 114.91 1f04 h GLU 37 Ca -0.11 -0.18 -0.07 0.00 -1.00 0.00 0.00 59.36 58.00 1f04 h GLU 37 Cb 0.85 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.02 1f04 h GLU 37 CO 0.16 0.70 -0.02 0.93 -1.00 0.00 0.00 179.01 179.78 1f04 h GLU 38 N 0.59 0.71 -6.10 2.33 4.39 -1.81 -3.43 114.58 111.27 1f04 h GLU 38 Ca 0.11 -0.24 -0.66 0.00 0.34 0.00 0.00 59.36 58.91 1f04 h GLU 38 Cb 0.48 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 29.07 1f04 h GLU 38 CO 0.03 0.82 1.24 1.58 -1.16 0.00 0.00 179.01 181.52 1f04 n HIS 39 N -4.42 1.94 -1.49 4.33 -0.00 0.13 -4.82 115.22 110.88 1f04 n HIS 39 Ca -0.01 0.20 -0.42 0.00 0.46 0.00 0.00 57.72 57.94 1f04 n HIS 39 Cb 0.31 -2.58 -0.03 0.00 -0.12 0.00 0.00 29.99 27.57 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 7.32 2.24 0.00 1.57 -0.04 -1.26 -4.31 135.00 140.51 1f04 n PRO 40 Ca 0.32 -2.27 0.00 0.00 -0.04 0.00 0.00 63.50 61.51 1f04 n PRO 40 Cb 0.25 -3.13 0.00 0.00 -0.04 0.00 0.00 33.50 30.58 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 4.34 1.00 2.67 0.55 0.00 -1.26 -5.15 105.19 107.34 1f04 n GLY 41 Ca 0.51 0.27 -0.20 0.00 0.00 0.00 0.00 46.02 46.60 1f04 n GLY 41 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1f04 s GLY 42 N 0.00 0.21 0.20 -0.02 0.00 -1.26 -5.02 107.32 101.44 1f04 s GLY 42 Ca 0.00 0.18 -0.10 0.00 0.00 0.00 0.00 44.72 44.80 1f04 s GLY 42 CO 0.00 1.41 1.81 1.05 0.00 0.00 0.00 173.10 177.37 1f04 h GLU 43 N 8.44 0.66 0.32 2.90 -0.00 -1.86 -0.67 114.58 124.37 1f04 h GLU 43 Ca -0.12 -0.04 -0.01 0.00 -0.00 0.00 0.00 59.36 59.19 1f04 h GLU 43 Cb 1.12 -0.15 -0.01 0.00 -0.00 0.00 0.00 28.75 29.71 1f04 h GLU 43 CO 0.15 0.44 -0.24 0.00 -0.00 0.00 0.00 179.01 179.36 1f04 h ALA 44 N 1.32 -0.56 -0.93 1.06 0.00 -1.95 0.15 119.26 118.36 1f04 h ALA 44 Ca 0.28 -0.10 0.01 0.00 0.00 0.00 0.00 54.91 55.10 1f04 h ALA 44 Cb 0.15 0.32 -0.05 0.00 0.00 0.00 0.00 17.79 18.21 1f04 h ALA 44 CO -0.16 -0.83 0.61 -0.24 0.00 0.00 0.00 179.25 178.63 1f04 h VAL 45 N -0.57 1.23 0.01 0.00 3.04 -1.92 0.30 116.25 118.34 1f04 h VAL 45 Ca -0.03 -0.43 0.02 0.00 -1.01 0.00 0.00 66.70 65.25 1f04 h VAL 45 Cb 0.49 -0.13 -0.02 0.00 -2.01 0.00 0.00 31.29 29.62 1f04 h VAL 45 CO -0.00 0.23 -0.10 -0.07 -1.01 0.00 0.00 177.57 176.61 1f04 h LEU 46 N 1.25 -0.29 -1.52 3.16 -0.00 -0.52 -2.14 115.31 115.25 1f04 h LEU 46 Ca 0.34 0.04 -0.05 0.00 -0.00 0.00 0.00 57.88 58.21 1f04 h LEU 46 Cb -0.13 0.12 -0.01 0.00 -0.00 0.00 0.00 40.66 40.64 1f04 h LEU 46 CO -0.08 -0.15 -0.25 0.03 -0.00 0.00 0.00 178.44 178.00 1f04 h ARG 47 N -0.18 0.00 0.00 1.13 3.08 0.30 0.20 114.38 118.91 1f04 h ARG 47 Ca 0.03 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 60.03 1f04 h ARG 47 Cb 0.22 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.28 1f04 h ARG 47 CO -0.09 0.25 -0.22 0.00 -1.07 0.00 0.00 179.97 178.84 1f04 h ALA 48 N 1.75 0.02 0.00 0.04 0.00 -0.33 -3.31 119.26 117.44 1f04 h ALA 48 Ca -0.00 -0.46 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1f04 h ALA 48 Cb 0.49 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1f04 h ALA 48 CO 0.03 0.06 -0.32 1.04 0.00 0.00 0.00 179.25 180.07 1f04 n GLN 49 N -4.53 0.27 -1.41 0.00 1.13 -0.81 -4.90 117.38 107.12 1f04 n GLN 49 Ca -0.10 0.15 -0.36 0.00 -1.94 0.00 0.00 57.00 54.75 1f04 n GLN 49 Cb 0.49 -1.74 0.07 0.00 0.11 0.00 0.00 30.24 29.17 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 -1.80 -0.49 -3.13 -1.58 0.00 0.68 -3.49 120.51 110.70 1f04 n ALA 50 Ca 0.04 -0.14 -0.14 0.00 0.00 0.00 0.00 53.44 53.21 1f04 n ALA 50 Cb 0.43 -2.03 0.07 0.00 0.00 0.00 0.00 19.45 17.92 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 1.33 -0.78 0.00 0.00 0.00 0.74 -4.58 105.19 101.90 1f04 n GLY 51 Ca 0.12 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.52 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 -1.22 -1.58 3.65 -0.02 0.00 -1.23 -4.21 105.19 100.58 1f04 n GLY 52 Ca -0.12 -1.06 -0.43 0.00 0.00 0.00 0.00 46.02 44.42 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 -2.12 6.56 -0.14 1.61 -1.08 -1.26 -0.64 116.67 119.60 1f04 s ASP 53 Ca 0.00 2.00 0.15 0.00 -0.52 0.00 0.00 52.55 54.18 1f04 s ASP 53 Cb 0.00 -2.53 0.33 0.00 -1.46 0.00 0.00 42.92 39.26 1f04 s ASP 53 CO 0.00 -1.05 1.17 0.00 0.52 0.00 0.00 175.17 175.81 1f04 n ALA 54 N 7.63 2.82 0.08 3.66 0.00 -0.56 -4.82 120.51 129.32 1f04 n ALA 54 Ca 0.18 -2.75 -0.13 0.00 0.00 0.00 0.00 53.44 50.73 1f04 n ALA 54 Cb 0.44 -0.40 -0.08 0.00 0.00 0.00 0.00 19.45 19.40 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 1.49 0.99 -0.42 0.00 2.02 -1.77 0.14 112.91 115.36 1f04 h THR 55 Ca -0.02 -0.67 0.05 0.00 0.77 0.00 0.00 66.41 66.54 1f04 h THR 55 Cb 1.10 1.41 -0.05 0.00 -1.74 0.00 0.00 68.15 68.87 1f04 h THR 55 CO 0.01 0.16 0.15 0.00 0.37 0.00 0.00 175.52 176.21 1f04 h ALA 56 N 0.27 0.51 -0.10 6.16 0.00 -1.89 -0.24 119.26 123.97 1f04 h ALA 56 Ca -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1f04 h ALA 56 Cb 0.41 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 1f04 h ALA 56 CO 0.03 -0.23 0.03 -0.91 0.00 0.00 0.00 179.25 178.17 1f04 h ASN 57 N 0.32 0.15 -0.38 0.00 -0.26 -1.87 0.28 115.58 113.82 1f04 h ASN 57 Ca 0.20 -0.19 0.08 0.00 -0.56 0.00 0.00 56.30 55.83 1f04 h ASN 57 Cb 0.18 -0.04 -0.08 0.00 -1.06 0.00 0.00 38.32 37.32 1f04 h ASN 57 CO -0.20 0.30 -0.16 0.15 -1.06 0.00 0.00 177.43 176.46 1f04 h PHE 58 N -0.01 -0.40 -0.23 1.19 3.57 -0.46 -2.03 116.94 118.57 1f04 h PHE 58 Ca 0.03 0.04 -0.09 0.00 3.53 0.00 0.00 57.97 61.48 1f04 h PHE 58 Cb 0.20 0.24 -0.01 0.00 2.79 0.00 0.00 35.95 39.16 1f04 h PHE 58 CO -0.01 -0.24 -0.25 0.93 -2.23 0.00 0.00 178.31 176.51 1f04 h GLU 59 N -0.09 0.43 -0.96 1.11 4.39 -0.83 -2.89 114.58 115.73 1f04 h GLU 59 Ca 0.19 -0.16 0.13 0.00 0.34 0.00 0.00 59.36 59.86 1f04 h GLU 59 Cb 0.38 -0.03 -0.08 0.00 -0.10 0.00 0.00 28.75 28.92 1f04 h GLU 59 CO -0.44 0.65 0.61 0.00 -1.16 0.00 0.00 179.01 178.68 1f04 h ALA 60 N 1.35 1.63 -0.06 3.43 0.00 0.29 0.10 119.26 126.02 1f04 h ALA 60 Ca 0.06 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1f04 h ALA 60 Cb 0.65 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1f04 h ALA 60 CO 0.05 0.12 -0.01 0.28 0.00 0.00 0.00 179.25 179.69 1f04 h VAL 61 N 0.88 1.27 0.00 0.00 2.07 -1.34 -3.49 116.25 115.65 1f04 h VAL 61 Ca 0.48 -0.84 0.00 0.00 0.82 0.00 0.00 66.70 67.17 1f04 h VAL 61 Cb 0.58 1.72 0.00 0.00 -1.52 0.00 0.00 31.29 32.07 1f04 h VAL 61 CO -0.25 0.23 0.00 0.61 0.02 0.00 0.00 177.57 178.18 1f04 n GLY 62 N -0.19 2.99 1.46 2.17 0.00 0.02 -5.05 105.19 106.59 1f04 n GLY 62 Ca -0.07 -0.86 0.00 0.00 0.00 0.00 0.00 46.02 45.09 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 -4.02 -2.79 1.61 8.25 -1.26 -4.81 115.22 112.20 1f04 n HIS 63 Ca 0.00 2.17 -0.20 0.00 -0.26 0.00 0.00 57.72 59.43 1f04 n HIS 63 Cb 0.00 -3.37 0.03 0.00 1.12 0.00 0.00 29.99 27.77 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 -4.67 5.44 0.20 0.41 0.01 -1.26 -4.92 113.70 108.91 1f04 s SER 64 Ca 0.00 -0.16 -0.14 0.00 1.31 0.00 0.00 55.95 56.96 1f04 s SER 64 Cb 0.00 -0.81 0.20 0.00 0.21 0.00 0.00 66.02 65.62 1f04 s SER 64 CO 0.00 -0.98 1.64 0.71 0.41 0.00 0.00 173.24 175.02 1f04 h THR 65 N 0.30 0.44 -0.74 1.44 1.35 -1.98 0.48 112.91 114.19 1f04 h THR 65 Ca -0.41 -0.00 0.16 0.00 -0.55 0.00 0.00 66.41 65.61 1f04 h THR 65 Cb 1.29 0.43 -0.13 0.00 -1.73 0.00 0.00 68.15 68.01 1f04 h THR 65 CO 0.50 0.00 -0.07 -0.78 -0.25 0.00 0.00 175.52 174.92 1f04 h ASP 66 N 0.00 -0.48 -0.01 5.36 1.82 -1.98 0.17 116.42 121.30 1f04 h ASP 66 Ca 0.27 0.20 -0.00 0.00 -0.39 0.00 0.00 57.03 57.12 1f04 h ASP 66 Cb 0.42 0.39 -0.00 0.00 0.68 0.00 0.00 39.33 40.81 1f04 h ASP 66 CO -0.58 -0.21 0.01 0.00 -1.61 0.00 0.00 179.24 176.85 1f04 h ALA 67 N 1.72 0.01 -1.00 -0.78 0.00 -1.35 0.30 119.26 118.15 1f04 h ALA 67 Ca 0.39 -0.03 0.19 0.00 0.00 0.00 0.00 54.91 55.46 1f04 h ALA 67 Cb 0.66 -0.00 -0.11 0.00 0.00 0.00 0.00 17.79 18.34 1f04 h ALA 67 CO -0.70 -0.45 0.61 0.00 0.00 0.00 0.00 179.25 178.71 1f04 h ARG 68 N -0.05 0.73 0.17 0.00 2.47 0.73 0.11 114.38 118.54 1f04 h ARG 68 Ca 0.00 -0.04 -0.27 0.00 -1.26 0.00 0.00 59.98 58.41 1f04 h ARG 68 Cb 0.07 -0.17 0.03 0.00 -1.65 0.00 0.00 29.97 28.25 1f04 h ARG 68 CO -0.00 0.49 -1.18 0.93 0.56 0.00 0.00 179.97 180.77 1f04 h GLU 69 N 0.76 0.50 0.42 0.04 4.39 -0.46 -3.18 114.58 117.04 1f04 h GLU 69 Ca 0.58 -0.76 -0.01 0.00 0.34 0.00 0.00 59.36 59.51 1f04 h GLU 69 Cb 0.91 0.27 -0.01 0.00 -0.10 0.00 0.00 28.75 29.82 1f04 h GLU 69 CO -0.38 1.35 -0.33 1.25 -1.16 0.00 0.00 179.01 179.75 1f04 h LEU 70 N 0.03 -0.86 -0.88 1.33 5.85 0.38 -1.95 115.31 119.22 1f04 h LEU 70 Ca -0.20 0.06 0.13 0.00 0.84 0.00 0.00 57.88 58.72 1f04 h LEU 70 Cb 1.90 0.27 -0.14 0.00 0.37 0.00 0.00 40.66 43.07 1f04 h LEU 70 CO 0.22 -0.49 -0.37 -1.20 -0.34 0.00 0.00 178.44 176.27 1f04 n SER 71 N -5.45 -0.63 -0.31 1.25 7.64 0.31 0.15 113.62 116.59 1f04 n SER 71 Ca -0.10 1.53 0.08 0.00 1.01 0.00 0.00 58.87 61.39 1f04 n SER 71 Cb 0.35 -0.33 0.25 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 0.66 -0.01 1.43 1.79 -1.34 0.44 116.57 119.54 1f04 h LYS 72 Ca 0.28 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.71 1f04 h LYS 72 Cb 0.50 -0.15 -0.00 0.00 -1.58 0.00 0.00 32.23 31.00 1f04 h LYS 72 CO -0.86 0.44 0.01 1.15 -1.08 0.00 0.00 179.45 179.10 1f04 h THR 73 N 0.68 0.78 -0.04 -0.16 2.02 0.12 -0.45 112.91 115.85 1f04 h THR 73 Ca 0.49 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.67 1f04 h THR 73 Cb 0.70 1.00 0.00 0.00 -1.74 0.00 0.00 68.15 68.11 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 -4.22 0.03 -1.87 3.16 3.72 0.14 -4.96 117.46 113.46 1f04 n PHE 74 Ca -0.03 -0.02 -0.42 0.00 -0.05 0.00 0.00 57.45 56.94 1f04 n PHE 74 Cb 0.09 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.61 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 -1.97 2.39 -0.17 4.37 2.07 -0.18 -3.23 121.20 124.48 1f04 s ILE 75 Ca 0.35 0.30 0.16 0.00 -1.41 0.00 0.00 60.65 60.04 1f04 s ILE 75 Cb 0.20 -3.19 -0.24 0.00 0.13 0.00 0.00 42.46 39.37 1f04 s ILE 75 CO 0.32 0.03 0.42 2.30 -1.91 0.00 0.00 174.94 176.10 1f04 n ILE 76 N 3.21 0.00 0.00 2.00 -5.35 -0.60 -4.92 119.36 113.70 1f04 n ILE 76 Ca 0.11 -0.32 0.00 0.00 -0.27 0.00 0.00 62.75 62.27 1f04 n ILE 76 Cb 0.38 0.31 0.00 0.00 -1.74 0.00 0.00 39.64 38.59 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 1.54 -0.58 3.31 3.28 0.00 -1.24 -4.61 105.19 106.87 1f04 n GLY 77 Ca -0.02 -0.56 -0.16 0.00 0.00 0.00 0.00 46.02 45.28 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 -1.54 1.34 0.24 1.61 2.02 -1.26 -2.95 118.70 118.16 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 -0.33 -0.10 0.00 0.10 0.00 0.00 34.13 33.80 1f04 s GLU 78 CO 0.00 -0.23 1.44 -1.17 0.02 0.00 0.00 175.26 175.32 1f04 s LEU 79 N -3.29 4.39 0.28 1.80 2.96 0.56 -1.84 118.68 123.53 1f04 s LEU 79 Ca 0.33 2.65 -0.29 0.00 -0.22 0.00 0.00 54.13 56.61 1f04 s LEU 79 Cb 0.07 -3.62 -0.14 0.00 0.50 0.00 0.00 46.19 43.00 1f04 s LEU 79 CO 0.11 -0.70 1.09 1.57 -1.32 0.00 0.00 176.35 177.10 1f04 n HIS 80 N 2.44 1.50 0.48 5.38 -0.00 -0.14 -4.75 115.22 120.13 1f04 n HIS 80 Ca 0.07 0.66 0.05 0.00 -0.00 0.00 0.00 57.72 58.50 1f04 n HIS 80 Cb 0.40 -2.29 0.26 0.00 -0.00 0.00 0.00 29.99 28.36 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 0.87 0.13 -0.14 1.57 -0.04 -1.26 -1.96 135.00 134.16 1f04 n PRO 81 Ca 0.09 0.20 0.09 0.00 -0.04 0.00 0.00 63.50 63.85 1f04 n PRO 81 Cb 0.32 -1.50 0.16 0.00 -0.04 0.00 0.00 33.50 32.44 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 -1.32 3.03 -0.13 3.54 2.03 -1.26 -4.59 116.55 117.86 1f04 n ASP 82 Ca 0.05 -1.88 -0.26 0.00 0.52 0.00 0.00 54.79 53.21 1f04 n ASP 82 Cb 0.09 -0.19 -0.09 0.00 -0.72 0.00 0.00 41.12 40.21 1f04 n ASP 82 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1f04 n ASP 83 N 1.11 1.90 0.00 1.67 -0.08 -0.83 -5.05 116.55 115.27 1f04 n ASP 83 Ca 0.15 0.33 0.00 0.00 -1.51 0.00 0.00 54.79 53.76 1f04 n ASP 83 Cb 0.50 -0.78 0.00 0.00 2.34 0.00 0.00 41.12 43.18 1f04 n ASP 83 CO 0.00 0.00 0.00 -2.11 0.12 0.00 0.00 177.20 175.21