#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 2.22 -3.69 0.00 3.14 -1.26 -5.03 118.33 113.71 1f04 n VAL 4 Ca 0.00 -0.50 -0.17 0.00 -2.96 0.00 0.00 64.34 60.71 1f04 n VAL 4 Cb 0.00 -1.15 -0.17 0.00 -1.06 0.00 0.00 33.84 31.47 1f04 n VAL 4 CO 0.00 0.00 0.00 -0.75 -6.46 0.00 0.00 176.83 169.62 1f04 s LYS 5 N -1.85 -0.02 0.59 1.45 2.20 -1.26 -5.11 119.74 115.74 1f04 s LYS 5 Ca 0.61 0.40 -0.09 0.00 -0.36 0.00 0.00 55.97 56.54 1f04 s LYS 5 Cb -0.60 -0.36 -0.02 0.00 -1.51 0.00 0.00 37.83 35.34 1f04 s LYS 5 CO 0.59 -0.28 0.95 0.71 -0.36 0.00 0.00 175.35 176.95 1f04 s TYR 6 N 1.91 3.52 -0.04 4.03 2.02 -1.26 -4.11 117.35 123.42 1f04 s TYR 6 Ca 0.00 1.02 0.04 0.00 -0.37 0.00 0.00 57.07 57.76 1f04 s TYR 6 Cb -0.12 -2.64 -0.00 0.00 -0.40 0.00 0.00 41.96 38.80 1f04 s TYR 6 CO -0.04 -0.65 -0.14 0.71 -1.57 0.00 0.00 175.55 173.86 1f04 s TYR 7 N -3.04 1.40 0.72 2.71 2.02 -0.79 -4.81 117.35 115.56 1f04 s TYR 7 Ca 0.53 -0.38 -0.11 0.00 -0.37 0.00 0.00 57.07 56.74 1f04 s TYR 7 Cb -0.11 -0.96 0.02 0.00 -0.40 0.00 0.00 41.96 40.52 1f04 s TYR 7 CO 0.50 -0.14 1.07 0.95 -1.57 0.00 0.00 175.55 176.36 1f04 s THR 8 N 0.09 3.79 0.26 -0.71 -4.23 -1.26 -0.81 115.64 112.77 1f04 s THR 8 Ca -0.03 0.58 -0.02 0.00 -1.18 0.00 0.00 61.69 61.04 1f04 s THR 8 Cb -0.10 -3.27 0.23 0.00 1.34 0.00 0.00 72.50 70.71 1f04 s THR 8 CO 0.01 -0.76 1.77 0.25 -0.54 0.00 0.00 174.62 175.35 1f04 h LEU 9 N -0.85 0.54 0.45 4.79 6.46 -1.99 -0.51 115.31 124.21 1f04 h LEU 9 Ca -0.44 0.08 -0.02 0.00 -0.12 0.00 0.00 57.88 57.39 1f04 h LEU 9 Cb 1.22 -0.01 -0.01 0.00 -0.73 0.00 0.00 40.66 41.13 1f04 h LEU 9 CO 0.56 0.25 -0.39 -0.08 -0.62 0.00 0.00 178.44 178.15 1f04 h GLU 10 N 0.64 -0.79 -0.56 1.25 4.57 -1.97 0.26 114.58 117.98 1f04 h GLU 10 Ca 0.45 0.05 0.11 0.00 -1.18 0.00 0.00 59.36 58.79 1f04 h GLU 10 Cb 0.60 0.18 -0.09 0.00 -0.16 0.00 0.00 28.75 29.27 1f04 h GLU 10 CO -0.34 -0.53 0.03 0.93 -1.18 0.00 0.00 179.01 177.92 1f04 h GLU 11 N -0.82 0.14 -0.34 1.92 3.07 -1.82 0.19 114.58 116.91 1f04 h GLU 11 Ca -0.06 -0.01 0.02 0.00 -0.50 0.00 0.00 59.36 58.81 1f04 h GLU 11 Cb 0.70 -0.03 -0.02 0.00 -0.84 0.00 0.00 28.75 28.55 1f04 h GLU 11 CO -0.02 0.09 0.19 0.82 -1.40 0.00 0.00 179.01 178.70 1f04 h ILE 12 N 0.14 1.03 -0.70 3.13 2.04 -0.93 -1.60 117.51 120.61 1f04 h ILE 12 Ca 0.29 -0.14 0.14 0.00 1.00 0.00 0.00 64.86 66.15 1f04 h ILE 12 Cb 0.45 0.59 -0.04 0.00 -0.74 0.00 0.00 36.82 37.08 1f04 h ILE 12 CO -0.45 0.07 0.47 1.56 0.00 0.00 0.00 178.15 179.80 1f04 h GLN 13 N 0.40 0.35 0.00 2.37 1.08 0.12 0.57 115.11 120.00 1f04 h GLN 13 Ca 0.14 -0.02 -0.00 0.00 -1.45 0.00 0.00 58.65 57.31 1f04 h GLN 13 Cb 0.01 -0.08 -0.00 0.00 -0.05 0.00 0.00 27.48 27.36 1f04 h GLN 13 CO -0.07 0.23 -0.01 0.87 -0.95 0.00 0.00 178.83 178.90 1f04 h LYS 14 N 0.36 0.00 -3.63 1.46 1.79 0.32 -3.36 116.57 113.51 1f04 h LYS 14 Ca 0.34 0.00 -0.79 0.00 -2.18 0.00 0.00 60.65 58.02 1f04 h LYS 14 Cb 0.81 0.00 -0.28 0.00 -1.58 0.00 0.00 32.23 31.18 1f04 h LYS 14 CO -0.10 0.01 0.28 -1.01 -1.08 0.00 0.00 179.45 177.56 1f04 s HIS 15 N -3.90 4.07 -0.36 -1.35 3.76 0.19 -4.71 115.29 112.99 1f04 s HIS 15 Ca -0.02 -2.50 0.05 0.00 -0.15 0.00 0.00 55.06 52.44 1f04 s HIS 15 Cb 0.11 -3.77 0.23 0.00 1.11 0.00 0.00 32.58 30.26 1f04 s HIS 15 CO 0.49 -0.94 1.21 0.27 -0.85 0.00 0.00 174.74 174.92 1f04 n ASN 16 N 3.08 -1.54 0.00 1.40 0.23 -0.86 -1.80 115.26 115.78 1f04 n ASN 16 Ca 0.20 -2.09 0.00 0.00 -0.53 0.00 0.00 54.58 52.16 1f04 n ASN 16 Cb 0.41 1.03 0.00 0.00 -2.08 0.00 0.00 39.78 39.15 1f04 n ASN 16 CO 0.00 0.00 0.00 0.59 -0.93 0.00 0.00 177.26 176.92 1f04 n ASN 17 N -0.52 0.00 0.00 0.53 3.02 -1.26 -4.95 115.26 112.08 1f04 n ASN 17 Ca -0.14 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.41 1f04 n ASN 17 Cb 0.75 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.92 1f04 n ASN 17 CO 0.00 0.00 0.00 -0.24 -2.62 0.00 0.00 177.26 174.40 1f04 n SER 18 N 0.00 0.00 -0.34 6.41 2.88 -1.26 -4.64 113.62 116.66 1f04 n SER 18 Ca 0.00 0.00 -0.09 0.00 -1.33 0.00 0.00 58.87 57.45 1f04 n SER 18 Cb 0.00 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.38 1f04 n SER 18 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1f04 n LYS 19 N 0.00 -0.36 0.00 -1.46 4.01 -1.26 -4.80 118.16 114.29 1f04 n LYS 19 Ca 0.00 1.38 0.00 0.00 -0.51 0.00 0.00 58.31 59.18 1f04 n LYS 19 Cb 0.00 -2.04 0.00 0.00 -0.51 0.00 0.00 35.03 32.48 1f04 n LYS 19 CO 0.00 0.00 0.00 0.43 -1.11 0.00 0.00 177.40 176.72 1f04 n SER 20 N -4.86 0.00 -4.54 4.39 7.64 -1.26 -5.03 113.62 109.96 1f04 n SER 20 Ca 0.02 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.48 1f04 n SER 20 Cb 0.21 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.38 1f04 n SER 20 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1f04 s THR 21 N -1.65 3.93 0.58 0.44 2.01 -1.26 -2.02 115.64 117.67 1f04 s THR 21 Ca 0.00 -0.42 0.09 0.00 0.31 0.00 0.00 61.69 61.67 1f04 s THR 21 Cb 0.00 -4.98 0.09 0.00 0.01 0.00 0.00 72.50 67.62 1f04 s THR 21 CO 0.00 -1.86 0.80 0.26 -0.69 0.00 0.00 174.62 173.13 1f04 s TRP 22 N 5.02 1.51 0.00 4.92 0.52 -0.74 -2.54 118.94 127.63 1f04 s TRP 22 Ca 0.40 -0.66 0.00 0.00 0.02 0.00 0.00 56.10 55.86 1f04 s TRP 22 Cb -0.04 -2.30 0.00 0.00 -1.15 0.00 0.00 33.47 29.99 1f04 s TRP 22 CO -0.01 -1.16 0.00 1.47 0.02 0.00 0.00 176.95 177.27 1f04 n LEU 23 N -2.28 0.00 -4.18 2.99 -0.00 -1.25 -0.08 117.00 112.20 1f04 n LEU 23 Ca 0.15 0.00 -0.34 0.00 -0.00 0.00 0.00 56.01 55.82 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 2.63 -0.42 1.47 1.01 0.18 -3.17 121.20 120.91 1f04 s ILE 24 Ca 0.00 -0.98 0.04 0.00 0.00 0.00 0.00 60.65 59.71 1f04 s ILE 24 Cb 0.00 -2.27 0.11 0.00 0.01 0.00 0.00 42.46 40.31 1f04 s ILE 24 CO 0.00 0.31 0.15 -0.76 0.00 0.00 0.00 174.94 174.64 1f04 s LEU 25 N 1.32 4.37 -0.95 2.97 1.02 -0.10 -1.02 118.68 126.28 1f04 s LEU 25 Ca 0.02 -2.51 -0.00 0.00 0.02 0.00 0.00 54.13 51.65 1f04 s LEU 25 Cb -0.16 -1.57 -0.00 0.00 0.02 0.00 0.00 46.19 44.48 1f04 s LEU 25 CO -0.07 -0.31 0.80 1.41 0.02 0.00 0.00 176.35 178.19 1f04 n HIS 26 N 3.77 -1.78 -1.78 0.29 8.25 -1.26 -2.60 115.22 120.12 1f04 n HIS 26 Ca 0.04 0.75 -0.20 0.00 -0.26 0.00 0.00 57.72 58.05 1f04 n HIS 26 Cb 0.38 -4.43 -0.07 0.00 1.12 0.00 0.00 29.99 26.99 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 -3.46 -0.23 -4.50 4.41 4.01 -1.26 -4.96 117.16 111.16 1f04 n TYR 27 Ca -0.22 0.00 -0.29 0.00 -0.16 0.00 0.00 57.90 57.24 1f04 n TYR 27 Cb 0.63 -3.49 -0.17 0.00 -0.31 0.00 0.00 39.34 36.00 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 -4.02 2.25 -0.01 -0.72 1.02 -1.07 -0.31 119.74 116.88 1f04 s LYS 28 Ca 0.00 -0.58 -0.18 0.00 0.02 0.00 0.00 55.97 55.23 1f04 s LYS 28 Cb 0.00 -1.90 -0.05 0.00 -0.52 0.00 0.00 37.83 35.36 1f04 s LYS 28 CO 0.00 -0.05 0.52 0.08 -0.92 0.00 0.00 175.35 174.98 1f04 s VAL 29 N 0.94 4.97 -0.19 3.17 1.01 -1.22 -0.93 120.40 128.14 1f04 s VAL 29 Ca -0.07 1.07 0.00 0.00 0.00 0.00 0.00 61.98 62.98 1f04 s VAL 29 Cb -0.15 -3.84 0.05 0.00 0.00 0.00 0.00 36.38 32.43 1f04 s VAL 29 CO -0.01 0.47 -0.06 -0.31 0.00 0.00 0.00 175.10 175.18 1f04 s TYR 30 N -0.42 2.03 -0.67 5.22 2.02 -1.19 -1.51 117.35 122.83 1f04 s TYR 30 Ca 0.28 -1.36 -0.24 0.00 -0.37 0.00 0.00 57.07 55.37 1f04 s TYR 30 Cb -0.17 -1.46 0.06 0.00 -0.40 0.00 0.00 41.96 39.99 1f04 s TYR 30 CO 0.15 -0.69 1.04 0.34 -1.57 0.00 0.00 175.55 174.82 1f04 s ASP 31 N 1.52 6.18 0.00 2.29 2.15 -0.94 -3.93 116.67 123.94 1f04 s ASP 31 Ca -0.01 -0.83 0.00 0.00 0.43 0.00 0.00 52.55 52.14 1f04 s ASP 31 Cb -0.16 -2.45 0.00 0.00 -0.30 0.00 0.00 42.92 40.00 1f04 s ASP 31 CO -0.08 -1.52 0.00 0.18 -0.17 0.00 0.00 175.17 173.58 1f04 n LEU 32 N 8.08 0.00 0.00 -1.34 4.32 -1.05 -4.88 117.00 122.13 1f04 n LEU 32 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.97 1f04 n LEU 32 Cb 0.46 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.26 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 1.27 -5.08 5.66 -1.24 -4.05 114.28 110.84 1f04 n THR 33 Ca 0.00 0.00 0.13 0.00 -3.05 0.00 0.00 64.05 61.13 1f04 n THR 33 Cb 0.00 0.00 0.67 0.00 -1.55 0.00 0.00 70.33 69.45 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 0.40 0.00 1.09 4.81 -1.26 -2.22 118.16 120.98 1f04 n LYS 34 Ca 0.00 0.04 0.12 0.00 -0.87 0.00 0.00 58.31 57.60 1f04 n LYS 34 Cb 0.00 -1.50 0.14 0.00 0.02 0.00 0.00 35.03 33.69 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 -1.27 0.00 0.28 5.64 7.35 -1.26 -4.52 117.46 123.68 1f04 n PHE 35 Ca 0.13 0.00 -0.16 0.00 -0.76 0.00 0.00 57.45 56.66 1f04 n PHE 35 Cb 0.20 -0.00 -0.08 0.00 0.35 0.00 0.00 39.48 39.95 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 4.02 -0.82 -0.98 -2.13 3.38 -1.79 0.27 115.31 117.26 1f04 h LEU 36 Ca 0.00 0.05 -0.04 0.00 0.09 0.00 0.00 57.88 57.98 1f04 h LEU 36 Cb 0.89 0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.86 1f04 h LEU 36 CO 0.00 -0.50 0.27 1.05 0.09 0.00 0.00 178.44 179.35 1f04 h GLU 37 N -0.78 1.01 -0.76 1.13 4.11 -1.82 -2.73 114.58 114.75 1f04 h GLU 37 Ca -0.05 -0.17 -0.04 0.00 0.07 0.00 0.00 59.36 59.17 1f04 h GLU 37 Cb 0.65 -0.17 -0.03 0.00 0.50 0.00 0.00 28.75 29.69 1f04 h GLU 37 CO 0.04 0.82 0.32 0.93 0.07 0.00 0.00 179.01 181.19 1f04 h GLU 38 N 0.99 1.11 -6.20 1.06 4.39 -1.72 -3.43 114.58 110.78 1f04 h GLU 38 Ca 0.23 -0.18 -0.56 0.00 0.34 0.00 0.00 59.36 59.19 1f04 h GLU 38 Cb 0.19 -0.19 -0.00 0.00 -0.10 0.00 0.00 28.75 28.65 1f04 h GLU 38 CO -0.02 0.89 1.29 -1.58 -1.16 0.00 0.00 179.01 178.43 1f04 s HIS 39 N -5.55 1.51 -1.03 4.33 2.46 0.94 -4.87 115.29 113.07 1f04 s HIS 39 Ca -0.12 0.22 0.23 0.00 0.47 0.00 0.00 55.06 55.87 1f04 s HIS 39 Cb 0.16 -4.05 1.00 0.00 -0.13 0.00 0.00 32.58 29.56 1f04 s HIS 39 CO 0.83 -4.18 1.74 -0.35 -2.47 0.00 0.00 174.74 170.31 1f04 n PRO 40 N 8.02 0.03 0.00 2.88 -0.04 -1.26 -4.35 135.00 140.28 1f04 n PRO 40 Ca 0.23 0.10 0.00 0.00 -0.04 0.00 0.00 63.50 63.79 1f04 n PRO 40 Cb 0.44 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.40 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 0.86 0.14 2.86 0.55 0.00 -1.26 -4.99 105.19 103.36 1f04 n GLY 41 Ca 0.06 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.92 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 0.02 0.18 -0.02 0.00 -1.26 -5.02 107.32 101.22 1f04 s GLY 42 Ca 0.00 0.61 -0.11 0.00 0.00 0.00 0.00 44.72 45.22 1f04 s GLY 42 CO 0.00 1.63 1.73 1.05 0.00 0.00 0.00 173.10 177.51 1f04 h GLU 43 N 8.24 0.96 -0.04 2.90 -0.00 -1.78 -0.09 114.58 124.76 1f04 h GLU 43 Ca -0.16 -0.18 0.00 0.00 -0.00 0.00 0.00 59.36 59.01 1f04 h GLU 43 Cb 1.12 -0.15 -0.00 0.00 -0.00 0.00 0.00 28.75 29.72 1f04 h GLU 43 CO 0.17 0.82 0.03 0.00 -0.00 0.00 0.00 179.01 180.03 1f04 h ALA 44 N 1.09 0.06 -0.61 1.06 0.00 -1.95 0.25 119.26 119.16 1f04 h ALA 44 Ca 0.21 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 1f04 h ALA 44 Cb 0.23 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1f04 h ALA 44 CO -0.01 -0.44 0.30 -0.24 0.00 0.00 0.00 179.25 178.85 1f04 h VAL 45 N 0.05 1.21 -0.86 0.00 3.04 -1.96 0.24 116.25 117.98 1f04 h VAL 45 Ca 0.02 -0.59 0.07 0.00 -1.01 0.00 0.00 66.70 65.18 1f04 h VAL 45 Cb 0.01 0.48 -0.06 0.00 -2.01 0.00 0.00 31.29 29.71 1f04 h VAL 45 CO -0.00 0.24 0.56 0.25 -1.01 0.00 0.00 177.57 177.61 1f04 h LEU 46 N 0.84 0.83 0.12 3.16 6.46 0.07 -1.93 115.31 124.86 1f04 h LEU 46 Ca 0.21 0.01 -0.28 0.00 -0.12 0.00 0.00 57.88 57.70 1f04 h LEU 46 Cb 0.11 -0.17 0.03 0.00 -0.73 0.00 0.00 40.66 39.90 1f04 h LEU 46 CO -0.03 0.53 -1.18 -0.09 -0.62 0.00 0.00 178.44 177.06 1f04 h ARG 47 N 0.94 0.58 -0.80 1.25 9.65 0.09 -2.01 114.38 124.08 1f04 h ARG 47 Ca 0.37 -0.79 -0.04 0.00 -1.10 0.00 0.00 59.98 58.43 1f04 h ARG 47 Cb 0.24 0.26 -0.04 0.00 -1.39 0.00 0.00 29.97 29.04 1f04 h ARG 47 CO -0.14 1.35 0.35 0.00 2.80 0.00 0.00 179.97 184.34 1f04 h ALA 48 N 0.26 1.12 0.00 2.80 0.00 -0.38 -1.26 119.26 121.80 1f04 h ALA 48 Ca -0.18 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1f04 h ALA 48 Cb 1.87 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 19.34 1f04 h ALA 48 CO 0.23 0.65 -0.07 1.04 0.00 0.00 0.00 179.25 181.10 1f04 n GLN 49 N -4.29 0.08 -2.08 0.00 1.13 -0.74 -4.90 117.38 106.57 1f04 n GLN 49 Ca 0.08 0.06 -0.37 0.00 -1.94 0.00 0.00 57.00 54.83 1f04 n GLN 49 Cb 0.16 -1.59 0.02 0.00 0.11 0.00 0.00 30.24 28.94 1f04 n GLN 49 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1f04 s ALA 50 N -3.03 2.74 -0.79 -1.58 0.00 -0.48 -3.69 121.76 114.93 1f04 s ALA 50 Ca 0.13 1.01 -0.04 0.00 0.00 0.00 0.00 51.96 53.06 1f04 s ALA 50 Cb 0.17 -3.44 -0.05 0.00 0.00 0.00 0.00 23.12 19.81 1f04 s ALA 50 CO 0.57 -0.99 0.68 0.41 0.00 0.00 0.00 175.76 176.43 1f04 n GLY 51 N 0.47 -0.57 0.00 0.00 0.00 0.88 -4.84 105.19 101.13 1f04 n GLY 51 Ca 0.11 0.32 0.00 0.00 0.00 0.00 0.00 46.02 46.44 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 -1.28 -1.45 3.75 -0.02 0.00 -1.24 -4.39 105.19 100.57 1f04 n GLY 52 Ca -0.07 -1.03 -0.41 0.00 0.00 0.00 0.00 46.02 44.51 1f04 n GLY 52 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1f04 s ASP 53 N -3.15 7.03 -0.03 1.61 -4.77 -1.26 -0.64 116.67 115.46 1f04 s ASP 53 Ca 0.00 2.38 0.07 0.00 -3.30 0.00 0.00 52.55 51.70 1f04 s ASP 53 Cb 0.00 -2.62 0.12 0.00 -1.09 0.00 0.00 42.92 39.33 1f04 s ASP 53 CO 0.00 -0.38 1.05 0.00 0.70 0.00 0.00 175.17 176.55 1f04 n ALA 54 N 1.78 2.14 0.02 2.11 0.00 -0.19 -4.83 120.51 121.55 1f04 n ALA 54 Ca 0.02 -1.51 -0.13 0.00 0.00 0.00 0.00 53.44 51.83 1f04 n ALA 54 Cb 0.44 -0.51 -0.08 0.00 0.00 0.00 0.00 19.45 19.29 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 5.77 1.19 -0.69 0.00 2.02 -1.82 0.17 112.91 119.56 1f04 h THR 55 Ca -0.03 -0.59 0.02 0.00 0.77 0.00 0.00 66.41 66.58 1f04 h THR 55 Cb 1.40 1.59 -0.04 0.00 -1.74 0.00 0.00 68.15 69.36 1f04 h THR 55 CO 0.01 0.15 0.45 0.00 0.37 0.00 0.00 175.52 176.51 1f04 h ALA 56 N 0.73 1.58 -0.00 6.16 0.00 -1.91 0.74 119.26 126.56 1f04 h ALA 56 Ca -0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1f04 h ALA 56 Cb 0.26 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1f04 h ALA 56 CO 0.00 0.36 -0.01 -0.91 0.00 0.00 0.00 179.25 178.70 1f04 h ASN 57 N 0.86 0.01 -0.46 0.00 2.35 -1.82 0.14 115.58 116.65 1f04 h ASN 57 Ca 0.27 -0.57 0.05 0.00 -0.55 0.00 0.00 56.30 55.50 1f04 h ASN 57 Cb 0.01 -0.00 -0.05 0.00 0.05 0.00 0.00 38.32 38.33 1f04 h ASN 57 CO -0.07 0.57 0.19 0.15 -1.65 0.00 0.00 177.43 176.63 1f04 h PHE 58 N -0.55 0.35 0.03 1.19 3.57 -0.42 -2.92 116.94 118.18 1f04 h PHE 58 Ca 0.00 0.02 -0.22 0.00 3.53 0.00 0.00 57.97 61.31 1f04 h PHE 58 Cb 0.57 -0.09 -0.01 0.00 2.79 0.00 0.00 35.95 39.22 1f04 h PHE 58 CO 0.12 0.15 -0.97 1.05 -2.23 0.00 0.00 178.31 176.43 1f04 h GLU 59 N 0.39 0.21 -0.56 1.11 -0.00 -0.89 -0.90 114.58 113.93 1f04 h GLU 59 Ca 0.21 -0.26 0.11 0.00 -0.00 0.00 0.00 59.36 59.43 1f04 h GLU 59 Cb 0.18 0.08 -0.10 0.00 -0.00 0.00 0.00 28.75 28.91 1f04 h GLU 59 CO -0.19 1.02 -0.07 0.00 -0.00 0.00 0.00 179.01 179.78 1f04 h ALA 60 N 0.88 0.46 0.19 1.06 0.00 -0.52 -0.60 119.26 120.72 1f04 h ALA 60 Ca -0.06 0.19 -0.31 0.00 0.00 0.00 0.00 54.91 54.74 1f04 h ALA 60 Cb 1.63 0.35 0.02 0.00 0.00 0.00 0.00 17.79 19.80 1f04 h ALA 60 CO 0.15 -0.41 -1.35 -0.39 0.00 0.00 0.00 179.25 177.24 1f04 h VAL 61 N 0.06 1.37 0.00 0.00 -1.51 -1.60 -3.51 116.25 111.06 1f04 h VAL 61 Ca 0.28 -2.82 0.00 0.00 -1.23 0.00 0.00 66.70 62.93 1f04 h VAL 61 Cb 0.44 2.96 0.00 0.00 -2.13 0.00 0.00 31.29 32.55 1f04 h VAL 61 CO -0.52 0.84 0.00 0.61 -1.23 0.00 0.00 177.57 177.27 1f04 n GLY 62 N 1.59 -1.26 3.32 5.19 0.00 -0.23 -5.07 105.19 108.71 1f04 n GLY 62 Ca -0.13 -1.59 -0.12 0.00 0.00 0.00 0.00 46.02 44.19 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 -2.73 -0.56 0.60 1.61 3.76 -1.26 -4.91 115.29 111.80 1f04 s HIS 63 Ca 0.00 1.27 -0.10 0.00 -0.15 0.00 0.00 55.06 56.08 1f04 s HIS 63 Cb 0.00 0.23 0.15 0.00 1.11 0.00 0.00 32.58 34.07 1f04 s HIS 63 CO 0.00 -0.30 0.60 -1.13 -0.85 0.00 0.00 174.74 173.06 1f04 n SER 64 N 3.57 -1.11 0.20 1.40 3.41 -1.26 -4.64 113.62 115.19 1f04 n SER 64 Ca -0.18 -0.96 -0.15 0.00 -0.26 0.00 0.00 58.87 57.33 1f04 n SER 64 Cb 0.56 -0.52 -0.07 0.00 -0.26 0.00 0.00 64.21 63.92 1f04 n SER 64 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 1f04 h THR 65 N -1.93 0.50 -0.64 6.66 1.35 -2.02 0.13 112.91 116.96 1f04 h THR 65 Ca -0.21 0.00 0.14 0.00 -0.55 0.00 0.00 66.41 65.78 1f04 h THR 65 Cb 0.63 0.50 -0.11 0.00 -1.73 0.00 0.00 68.15 67.45 1f04 h THR 65 CO 0.14 0.00 0.03 -0.78 -0.25 0.00 0.00 175.52 174.67 1f04 h ASP 66 N -0.56 -0.22 -0.24 5.36 3.58 -1.99 0.89 116.42 123.24 1f04 h ASP 66 Ca -0.02 0.15 -0.02 0.00 0.42 0.00 0.00 57.03 57.56 1f04 h ASP 66 Cb 0.48 0.26 -0.01 0.00 1.72 0.00 0.00 39.33 41.78 1f04 h ASP 66 CO -0.00 -0.10 0.09 0.00 -2.88 0.00 0.00 179.24 176.35 1f04 h ALA 67 N 1.58 0.31 -0.70 -0.78 0.00 -1.84 0.31 119.26 118.14 1f04 h ALA 67 Ca 0.34 -0.12 0.11 0.00 0.00 0.00 0.00 54.91 55.24 1f04 h ALA 67 Cb 0.56 -0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.21 1f04 h ALA 67 CO -0.53 -0.08 0.47 0.00 0.00 0.00 0.00 179.25 179.10 1f04 h ARG 68 N 0.23 0.50 0.18 0.00 -0.00 0.84 0.56 114.38 116.69 1f04 h ARG 68 Ca 0.08 -0.03 -0.34 0.00 -0.50 0.00 0.00 59.98 59.19 1f04 h ARG 68 Cb 0.20 -0.11 0.01 0.00 0.00 0.00 0.00 29.97 30.07 1f04 h ARG 68 CO -0.01 0.33 -1.62 0.93 0.00 0.00 0.00 179.97 179.60 1f04 h GLU 69 N 0.51 0.39 0.01 0.04 4.39 -0.53 -3.12 114.58 116.27 1f04 h GLU 69 Ca 0.33 -0.67 0.01 0.00 0.34 0.00 0.00 59.36 59.37 1f04 h GLU 69 Cb 0.59 0.25 -0.01 0.00 -0.10 0.00 0.00 28.75 29.48 1f04 h GLU 69 CO -0.11 1.30 -0.04 1.25 -1.16 0.00 0.00 179.01 180.25 1f04 h LEU 70 N 0.11 -0.10 -0.58 1.33 7.12 0.10 -1.62 115.31 121.67 1f04 h LEU 70 Ca -0.29 0.01 0.10 0.00 0.13 0.00 0.00 57.88 57.83 1f04 h LEU 70 Cb 2.09 0.04 -0.11 0.00 -0.53 0.00 0.00 40.66 42.15 1f04 h LEU 70 CO 0.20 -0.05 -0.34 0.77 -0.13 0.00 0.00 178.44 178.88 1f04 h SER 71 N -0.07 -1.18 -0.90 1.25 4.64 -1.02 0.17 113.55 116.44 1f04 h SER 71 Ca 0.01 0.23 0.22 0.00 -0.47 0.00 0.00 61.79 61.78 1f04 h SER 71 Cb 0.08 0.58 -0.13 0.00 -0.31 0.00 0.00 62.40 62.63 1f04 h SER 71 CO -0.03 -0.31 0.40 0.11 -0.87 0.00 0.00 176.83 176.13 1f04 h LYS 72 N -0.17 0.39 -0.00 4.77 1.79 -1.31 0.36 116.57 122.39 1f04 h LYS 72 Ca 0.23 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.67 1f04 h LYS 72 Cb 0.55 -0.09 -0.00 0.00 -1.58 0.00 0.00 32.23 31.11 1f04 h LYS 72 CO -0.68 0.26 0.00 1.15 -1.08 0.00 0.00 179.45 179.10 1f04 h THR 73 N 0.40 1.00 -0.04 -0.16 2.02 0.24 -1.06 112.91 115.31 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 1.08 1.00 0.00 0.00 -1.74 0.00 0.00 68.15 68.49 1f04 h THR 73 CO -0.53 0.00 0.00 0.49 0.37 0.00 0.00 175.52 175.85 1f04 n PHE 74 N -4.54 0.02 -1.86 3.16 3.72 0.11 -4.96 117.46 113.12 1f04 n PHE 74 Ca -0.03 -0.01 -0.42 0.00 -0.05 0.00 0.00 57.45 56.94 1f04 n PHE 74 Cb 0.09 0.00 -0.02 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 -1.98 2.29 -0.38 4.37 2.07 -0.23 -2.22 121.20 125.12 1f04 s ILE 75 Ca 0.34 0.24 0.13 0.00 -1.41 0.00 0.00 60.65 59.95 1f04 s ILE 75 Cb 0.21 -3.15 -0.16 0.00 0.13 0.00 0.00 42.46 39.48 1f04 s ILE 75 CO 0.32 0.03 0.45 2.30 -1.91 0.00 0.00 174.94 176.13 1f04 n ILE 76 N 2.58 0.00 0.00 2.00 -5.35 -0.57 -4.89 119.36 113.13 1f04 n ILE 76 Ca 0.09 -0.24 0.00 0.00 -0.27 0.00 0.00 62.75 62.33 1f04 n ILE 76 Cb 0.38 0.71 0.00 0.00 -1.74 0.00 0.00 39.64 38.99 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 1.47 -0.53 3.22 3.28 0.00 -1.25 -4.59 105.19 106.78 1f04 n GLY 77 Ca 0.01 -0.32 -0.12 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.37 1.22 0.27 1.61 2.02 -1.26 -3.46 118.70 117.73 1f04 s GLU 78 Ca 0.00 -1.61 -0.29 0.00 0.02 0.00 0.00 54.97 53.08 1f04 s GLU 78 Cb 0.00 0.28 -0.10 0.00 0.10 0.00 0.00 34.13 34.41 1f04 s GLU 78 CO 0.00 -0.40 1.28 -1.17 0.02 0.00 0.00 175.26 174.99 1f04 s LEU 79 N -3.15 4.44 0.33 1.80 2.96 0.57 -1.88 118.68 123.75 1f04 s LEU 79 Ca 0.38 2.52 -0.28 0.00 -0.22 0.00 0.00 54.13 56.53 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 0.12 -0.47 1.25 1.57 -1.32 0.00 0.00 176.35 177.49 1f04 n HIS 80 N 1.57 2.11 0.63 5.38 -0.00 0.01 -4.74 115.22 120.19 1f04 n HIS 80 Ca 0.02 0.57 0.07 0.00 -0.00 0.00 0.00 57.72 58.38 1f04 n HIS 80 Cb 0.43 -2.39 0.34 0.00 -0.00 0.00 0.00 29.99 28.37 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 0.63 0.16 0.07 1.57 -0.04 -1.26 -2.13 135.00 134.01 1f04 n PRO 81 Ca 0.06 0.17 -0.09 0.00 -0.04 0.00 0.00 63.50 63.60 1f04 n PRO 81 Cb 0.35 -1.50 0.03 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 0.35 0.22 3.54 3.58 -1.98 -3.32 116.42 118.81 1f04 h ASP 82 Ca 0.00 -0.25 -0.01 0.00 0.42 0.00 0.00 57.03 57.19 1f04 h ASP 82 Cb 0.15 -0.10 0.00 0.00 1.72 0.00 0.00 39.33 41.10 1f04 h ASP 82 CO 0.00 1.00 -0.11 -0.78 -2.88 0.00 0.00 179.24 176.47 1f04 h ASP 83 N 0.18 -0.25 0.00 2.28 1.82 -1.80 -3.52 116.42 115.13 1f04 h ASP 83 Ca -0.04 -0.23 0.00 0.00 -0.39 0.00 0.00 57.03 56.38 1f04 h ASP 83 Cb 1.36 0.07 0.00 0.00 0.68 0.00 0.00 39.33 41.44 1f04 h ASP 83 CO 0.12 0.12 0.00 0.54 -1.61 0.00 0.00 179.24 178.41