#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 0.16 -0.05 0.00 -7.23 -1.26 -5.08 120.40 106.94 1f04 s VAL 4 Ca 0.00 -1.52 -0.04 0.00 -1.81 0.00 0.00 61.98 58.61 1f04 s VAL 4 Cb 0.00 -1.55 0.02 0.00 0.56 0.00 0.00 36.38 35.40 1f04 s VAL 4 CO 0.00 -0.71 0.12 -0.75 -0.31 0.00 0.00 175.10 173.45 1f04 s LYS 5 N -3.92 0.13 0.32 4.82 2.20 -1.26 -5.10 119.74 116.93 1f04 s LYS 5 Ca 0.09 0.19 -0.02 0.00 -0.36 0.00 0.00 55.97 55.88 1f04 s LYS 5 Cb 0.06 0.03 -0.04 0.00 -1.51 0.00 0.00 37.83 36.37 1f04 s LYS 5 CO -0.08 -0.04 0.55 0.71 -0.36 0.00 0.00 175.35 176.13 1f04 s TYR 6 N 0.23 3.49 -0.02 4.03 2.02 -1.26 -3.60 117.35 122.24 1f04 s TYR 6 Ca -0.01 0.51 0.04 0.00 -0.37 0.00 0.00 57.07 57.23 1f04 s TYR 6 Cb -0.02 -2.01 -0.01 0.00 -0.40 0.00 0.00 41.96 39.52 1f04 s TYR 6 CO -0.01 0.14 -0.14 0.71 -1.57 0.00 0.00 175.55 174.68 1f04 s TYR 7 N -2.20 1.31 0.58 2.71 2.02 -0.24 -4.79 117.35 116.73 1f04 s TYR 7 Ca 0.42 -0.29 -0.16 0.00 -0.37 0.00 0.00 57.07 56.67 1f04 s TYR 7 Cb -0.10 -0.87 -0.04 0.00 -0.40 0.00 0.00 41.96 40.55 1f04 s TYR 7 CO 0.33 -0.07 1.05 0.95 -1.57 0.00 0.00 175.55 176.24 1f04 s THR 8 N -0.15 3.89 0.28 -0.71 -4.23 -1.26 -0.57 115.64 112.89 1f04 s THR 8 Ca 0.02 0.90 0.02 0.00 -1.18 0.00 0.00 61.69 61.45 1f04 s THR 8 Cb -0.07 -3.42 0.27 0.00 1.34 0.00 0.00 72.50 70.61 1f04 s THR 8 CO 0.00 -0.52 1.74 0.25 -0.54 0.00 0.00 174.62 175.55 1f04 h LEU 9 N 0.52 0.53 0.73 4.79 6.46 -1.98 0.20 115.31 126.55 1f04 h LEU 9 Ca -0.47 0.11 -0.03 0.00 -0.12 0.00 0.00 57.88 57.37 1f04 h LEU 9 Cb 1.22 0.03 -0.00 0.00 -0.73 0.00 0.00 40.66 41.18 1f04 h LEU 9 CO 0.58 0.16 -0.42 -0.08 -0.62 0.00 0.00 178.44 178.06 1f04 h GLU 10 N 0.59 -1.04 -0.48 1.25 4.57 -1.98 0.38 114.58 117.87 1f04 h GLU 10 Ca 0.52 0.07 0.10 0.00 -1.18 0.00 0.00 59.36 58.87 1f04 h GLU 10 Cb 0.85 0.24 -0.09 0.00 -0.16 0.00 0.00 28.75 29.58 1f04 h GLU 10 CO -0.42 -0.69 -0.15 0.93 -1.18 0.00 0.00 179.01 177.50 1f04 h GLU 11 N -1.08 -0.04 -0.36 1.92 3.07 -1.75 0.39 114.58 116.73 1f04 h GLU 11 Ca -0.09 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.77 1f04 h GLU 11 Cb 0.86 0.01 -0.02 0.00 -0.84 0.00 0.00 28.75 28.76 1f04 h GLU 11 CO 0.11 -0.03 0.22 0.82 -1.40 0.00 0.00 179.01 178.74 1f04 h ILE 12 N -0.04 1.11 -0.76 3.13 2.04 -0.80 -2.56 117.51 119.63 1f04 h ILE 12 Ca 0.23 -0.23 0.10 0.00 1.00 0.00 0.00 64.86 65.97 1f04 h ILE 12 Cb 0.39 0.62 -0.08 0.00 -0.74 0.00 0.00 36.82 37.01 1f04 h ILE 12 CO -0.51 0.11 0.38 1.56 0.00 0.00 0.00 178.15 179.68 1f04 h GLN 13 N 0.47 0.61 -0.65 2.37 4.20 0.95 0.08 115.11 123.13 1f04 h GLN 13 Ca 0.13 -0.04 0.16 0.00 0.06 0.00 0.00 58.65 58.97 1f04 h GLN 13 Cb -0.02 -0.14 -0.03 0.00 0.30 0.00 0.00 27.48 27.59 1f04 h GLN 13 CO -0.03 0.40 0.46 0.87 -0.67 0.00 0.00 178.83 179.86 1f04 h LYS 14 N 0.63 0.15 -3.13 1.46 1.57 -0.54 -2.80 116.57 113.91 1f04 h LYS 14 Ca 0.38 -0.01 -0.75 0.00 -1.87 0.00 0.00 60.65 58.40 1f04 h LYS 14 Cb 0.43 -0.03 -0.13 0.00 0.08 0.00 0.00 32.23 32.57 1f04 h LYS 14 CO -0.29 0.10 2.25 0.72 -0.57 0.00 0.00 179.45 181.66 1f04 n HIS 15 N -4.40 2.77 -1.66 -1.35 8.25 0.02 -4.54 115.22 114.30 1f04 n HIS 15 Ca 0.12 -2.81 -0.02 0.00 -0.26 0.00 0.00 57.72 54.76 1f04 n HIS 15 Cb 0.62 -1.92 0.17 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 3.01 2.50 -4.41 0.41 0.23 -1.06 -1.78 115.26 114.16 1f04 n ASN 16 Ca 0.50 -3.86 -0.21 0.00 -0.53 0.00 0.00 54.58 50.48 1f04 n ASN 16 Cb 0.31 -0.51 -0.10 0.00 -2.08 0.00 0.00 39.78 37.40 1f04 n ASN 16 CO 0.00 0.00 0.00 0.20 -0.93 0.00 0.00 177.26 176.53 1f04 s ASN 17 N -3.21 2.98 0.33 0.53 0.01 -1.04 -4.90 114.94 109.63 1f04 s ASN 17 Ca 0.42 -1.07 0.08 0.00 -0.71 0.00 0.00 52.86 51.58 1f04 s ASN 17 Cb 0.38 -0.20 0.81 0.00 0.41 0.00 0.00 41.25 42.65 1f04 s ASN 17 CO -0.04 -0.15 1.80 -1.28 -1.51 0.00 0.00 177.10 175.92 1f04 h SER 18 N 2.38 0.71 -0.05 -1.22 0.87 -1.97 0.72 113.55 115.00 1f04 h SER 18 Ca -0.39 0.08 0.01 0.00 -1.23 0.00 0.00 61.79 60.26 1f04 h SER 18 Cb 1.24 -0.05 -0.00 0.00 -0.44 0.00 0.00 62.40 63.15 1f04 h SER 18 CO 0.63 0.26 0.04 0.50 -0.53 0.00 0.00 176.83 177.73 1f04 h LYS 19 N 0.70 0.00 -0.93 2.24 3.64 -1.97 -3.39 116.57 116.86 1f04 h LYS 19 Ca 0.55 0.00 0.01 0.00 -1.27 0.00 0.00 60.65 59.94 1f04 h LYS 19 Cb 0.95 0.00 -0.20 0.00 -0.41 0.00 0.00 32.23 32.57 1f04 h LYS 19 CO -0.33 0.00 -0.38 0.45 -2.27 0.00 0.00 179.45 176.92 1f04 s SER 20 N -6.63 -1.49 -0.77 4.20 0.15 0.21 -5.01 113.70 104.36 1f04 s SER 20 Ca -0.05 -0.21 -0.20 0.00 0.70 0.00 0.00 55.95 56.20 1f04 s SER 20 Cb 0.16 1.91 0.11 0.00 -1.71 0.00 0.00 66.02 66.50 1f04 s SER 20 CO 0.63 -0.23 0.97 -0.89 1.20 0.00 0.00 173.24 174.92 1f04 s THR 21 N 2.43 4.66 0.46 6.45 2.01 -0.99 -2.49 115.64 128.16 1f04 s THR 21 Ca 0.13 -1.11 0.08 0.00 0.31 0.00 0.00 61.69 61.11 1f04 s THR 21 Cb -0.07 -4.68 0.02 0.00 0.01 0.00 0.00 72.50 67.79 1f04 s THR 21 CO -0.18 -1.40 0.57 0.26 -0.69 0.00 0.00 174.62 173.19 1f04 s TRP 22 N 3.02 2.45 -0.12 4.92 0.52 -0.73 -2.72 118.94 126.28 1f04 s TRP 22 Ca 0.24 -0.50 -0.33 0.00 0.02 0.00 0.00 56.10 55.53 1f04 s TRP 22 Cb -0.13 -2.29 0.14 0.00 -1.15 0.00 0.00 33.47 30.05 1f04 s TRP 22 CO -0.00 -0.52 1.36 -0.48 0.02 0.00 0.00 176.95 177.34 1f04 s LEU 23 N -4.37 -0.03 -0.23 2.99 0.05 -1.24 -0.06 118.68 115.80 1f04 s LEU 23 Ca 0.54 -0.04 -0.03 0.00 0.05 0.00 0.00 54.13 54.65 1f04 s LEU 23 Cb -0.08 1.16 0.00 0.00 -2.05 0.00 0.00 46.19 45.23 1f04 s LEU 23 CO 0.33 -0.12 -0.06 -0.63 -0.55 0.00 0.00 176.35 175.32 1f04 s ILE 24 N -2.18 3.14 -0.30 1.48 1.01 -0.13 -2.69 121.20 121.52 1f04 s ILE 24 Ca 0.14 -0.68 0.03 0.00 0.00 0.00 0.00 60.65 60.13 1f04 s ILE 24 Cb 0.05 -2.47 0.08 0.00 0.01 0.00 0.00 42.46 40.13 1f04 s ILE 24 CO -0.05 0.36 -0.02 -0.76 0.00 0.00 0.00 174.94 174.47 1f04 s LEU 25 N 1.42 3.92 -1.05 2.97 1.02 -0.18 -1.08 118.68 125.70 1f04 s LEU 25 Ca 0.04 -1.75 -0.02 0.00 0.02 0.00 0.00 54.13 52.43 1f04 s LEU 25 Cb -0.15 -1.51 -0.02 0.00 0.02 0.00 0.00 46.19 44.53 1f04 s LEU 25 CO -0.04 -0.30 0.89 1.41 0.02 0.00 0.00 176.35 178.33 1f04 n HIS 26 N 4.39 -2.08 -1.23 0.29 8.25 -1.26 -2.95 115.22 120.64 1f04 n HIS 26 Ca -0.05 0.83 -0.08 0.00 -0.26 0.00 0.00 57.72 58.17 1f04 n HIS 26 Cb 0.42 -4.55 -0.03 0.00 1.12 0.00 0.00 29.99 26.95 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 -3.60 0.00 -5.04 4.41 4.02 -1.26 -4.98 117.16 110.71 1f04 n TYR 27 Ca -0.20 0.00 -0.28 0.00 -0.01 0.00 0.00 57.90 57.41 1f04 n TYR 27 Cb 0.64 -2.12 -0.16 0.00 -0.02 0.00 0.00 39.34 37.68 1f04 n TYR 27 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 176.86 176.00 1f04 s LYS 28 N -2.41 1.88 -0.15 -0.72 1.02 -1.15 -0.84 119.74 117.36 1f04 s LYS 28 Ca 0.00 -0.75 -0.10 0.00 0.02 0.00 0.00 55.97 55.14 1f04 s LYS 28 Cb 0.00 -1.73 -0.05 0.00 -0.52 0.00 0.00 37.83 35.54 1f04 s LYS 28 CO 0.00 0.40 0.18 0.08 -0.92 0.00 0.00 175.35 175.09 1f04 s VAL 29 N -0.32 5.40 -0.20 3.17 1.01 -0.65 -1.01 120.40 127.80 1f04 s VAL 29 Ca 0.04 0.30 0.01 0.00 0.00 0.00 0.00 61.98 62.32 1f04 s VAL 29 Cb -0.10 -3.49 0.05 0.00 0.00 0.00 0.00 36.38 32.84 1f04 s VAL 29 CO 0.01 0.50 -0.08 -0.31 0.00 0.00 0.00 175.10 175.22 1f04 s TYR 30 N -0.21 2.30 -0.46 5.22 2.02 -1.10 -1.32 117.35 123.81 1f04 s TYR 30 Ca 0.13 -1.55 -0.23 0.00 -0.37 0.00 0.00 57.07 55.04 1f04 s TYR 30 Cb -0.12 -1.57 0.03 0.00 -0.40 0.00 0.00 41.96 39.90 1f04 s TYR 30 CO 0.02 -0.73 0.79 0.34 -1.57 0.00 0.00 175.55 174.40 1f04 s ASP 31 N 1.43 6.40 0.00 2.29 2.15 -1.15 -3.59 116.67 124.21 1f04 s ASP 31 Ca -0.02 -0.15 0.00 0.00 0.43 0.00 0.00 52.55 52.81 1f04 s ASP 31 Cb -0.17 -2.39 0.00 0.00 -0.30 0.00 0.00 42.92 40.07 1f04 s ASP 31 CO -0.08 -0.94 0.00 0.18 -0.17 0.00 0.00 175.17 174.17 1f04 n LEU 32 N 6.76 0.00 0.00 -1.34 4.32 -1.10 -4.89 117.00 120.75 1f04 n LEU 32 Ca 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.01 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 0.59 0.00 0.00 0.41 -1.22 0.00 0.00 177.39 177.17 1f04 n THR 33 N 0.00 0.00 1.01 -5.08 -1.04 -1.25 -4.03 114.28 103.88 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 0.58 0.00 -1.82 0.00 0.00 70.33 69.09 1f04 n THR 33 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 1f04 n LYS 34 N 0.00 0.14 -0.20 -2.82 0.00 -1.26 -2.43 118.16 111.58 1f04 n LYS 34 Ca 0.00 0.05 0.09 0.00 0.00 0.00 0.00 58.31 58.46 1f04 n LYS 34 Cb 0.00 -1.50 0.20 0.00 0.00 0.00 0.00 35.03 33.73 1f04 n LYS 34 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1f04 n PHE 35 N -1.42 0.53 0.32 5.64 7.35 -1.26 -4.62 117.46 124.00 1f04 n PHE 35 Ca 0.08 -0.33 -0.16 0.00 -0.76 0.00 0.00 57.45 56.28 1f04 n PHE 35 Cb 0.26 -0.01 -0.08 0.00 0.35 0.00 0.00 39.48 40.01 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 3.53 -1.09 -1.28 -2.13 3.38 -1.81 0.39 115.31 116.30 1f04 h LEU 36 Ca 0.00 0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 1f04 h LEU 36 Cb 0.86 0.33 -0.03 0.00 0.09 0.00 0.00 40.66 41.91 1f04 h LEU 36 CO 0.00 -0.61 0.28 1.05 0.09 0.00 0.00 178.44 179.25 1f04 h GLU 37 N -0.96 0.77 -0.41 1.13 9.09 -1.83 -2.79 114.58 119.59 1f04 h GLU 37 Ca -0.08 -0.09 -0.12 0.00 0.05 0.00 0.00 59.36 59.12 1f04 h GLU 37 Cb 0.79 -0.15 -0.01 0.00 -1.65 0.00 0.00 28.75 27.72 1f04 h GLU 37 CO 0.04 0.59 -0.22 0.93 0.05 0.00 0.00 179.01 180.40 1f04 h GLU 38 N 0.78 0.83 -6.17 1.06 5.08 -1.77 -3.43 114.58 110.94 1f04 h GLU 38 Ca 0.20 -0.34 -0.57 0.00 -1.00 0.00 0.00 59.36 57.65 1f04 h GLU 38 Cb 0.07 -0.04 0.01 0.00 0.50 0.00 0.00 28.75 29.29 1f04 h GLU 38 CO -0.03 0.97 1.35 1.58 -1.00 0.00 0.00 179.01 181.88 1f04 n HIS 39 N -4.11 2.23 -1.49 4.33 -0.00 0.13 -4.86 115.22 111.45 1f04 n HIS 39 Ca 0.00 -0.22 -0.42 0.00 0.46 0.00 0.00 57.72 57.54 1f04 n HIS 39 Cb 0.44 -2.75 -0.03 0.00 -0.12 0.00 0.00 29.99 27.53 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 8.02 2.21 0.00 1.57 -0.04 -1.26 -3.08 135.00 142.42 1f04 n PRO 40 Ca 0.25 -2.27 0.00 0.00 -0.04 0.00 0.00 63.50 61.45 1f04 n PRO 40 Cb 0.41 -3.13 0.00 0.00 -0.04 0.00 0.00 33.50 30.73 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 4.37 0.06 0.00 0.55 0.00 -1.26 -5.18 105.19 103.73 1f04 n GLY 41 Ca 0.51 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.49 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 -0.61 0.24 1.72 -0.02 0.00 -1.18 -4.96 105.19 100.39 1f04 n GLY 42 Ca 0.00 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.44 1f04 n GLY 42 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1f04 n GLU 43 N 0.00 0.00 -0.30 1.61 0.00 -1.26 -4.54 120.64 116.15 1f04 n GLU 43 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 57.16 57.24 1f04 n GLU 43 Cb 0.00 -0.14 0.24 0.00 0.00 0.00 0.00 31.44 31.53 1f04 n GLU 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1f04 h ALA 44 N 0.00 1.31 -0.10 4.31 0.00 -1.96 0.97 119.26 123.78 1f04 h ALA 44 Ca 0.00 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1f04 h ALA 44 Cb 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 1f04 h ALA 44 CO 0.00 -0.12 0.06 -0.24 0.00 0.00 0.00 179.25 178.95 1f04 h VAL 45 N 0.60 1.05 -0.59 0.00 3.04 -1.93 0.13 116.25 118.55 1f04 h VAL 45 Ca 0.48 -0.14 0.01 0.00 -1.01 0.00 0.00 66.70 66.04 1f04 h VAL 45 Cb 0.71 0.96 -0.03 0.00 -2.01 0.00 0.00 31.29 30.92 1f04 h VAL 45 CO -0.38 0.05 0.39 -0.07 -1.01 0.00 0.00 177.57 176.54 1f04 h LEU 46 N 0.11 0.67 -0.54 3.16 4.07 -1.25 -2.29 115.31 119.23 1f04 h LEU 46 Ca 0.04 -0.01 -0.15 0.00 0.08 0.00 0.00 57.88 57.83 1f04 h LEU 46 Cb 0.03 -0.16 -0.01 0.00 1.08 0.00 0.00 40.66 41.60 1f04 h LEU 46 CO -0.01 0.48 -0.45 0.08 -1.08 0.00 0.00 178.44 177.46 1f04 h ARG 47 N 0.79 0.67 -0.15 1.13 0.11 -0.61 0.01 114.38 116.32 1f04 h ARG 47 Ca 0.22 -0.37 -0.03 0.00 0.10 0.00 0.00 59.98 59.90 1f04 h ARG 47 Cb -0.07 0.02 -0.01 0.00 1.11 0.00 0.00 29.97 31.03 1f04 h ARG 47 CO -0.06 0.99 -0.02 0.00 0.10 0.00 0.00 179.97 180.98 1f04 h ALA 48 N 0.96 0.21 0.00 0.08 0.00 -0.64 -2.39 119.26 117.48 1f04 h ALA 48 Ca 0.03 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1f04 h ALA 48 Cb 1.00 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.73 1f04 h ALA 48 CO 0.09 -0.05 0.00 1.04 0.00 0.00 0.00 179.25 180.33 1f04 n GLN 49 N -4.71 0.01 -0.84 0.00 3.00 -0.87 -4.84 117.38 109.12 1f04 n GLN 49 Ca -0.05 0.13 -0.32 0.00 -0.01 0.00 0.00 57.00 56.74 1f04 n GLN 49 Cb 0.24 -1.50 0.14 0.00 0.00 0.00 0.00 30.24 29.12 1f04 n GLN 49 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1f04 n ALA 50 N -1.49 -1.35 -3.64 -1.58 0.00 -0.02 -3.69 120.51 108.74 1f04 n ALA 50 Ca 0.05 -0.51 -0.21 0.00 0.00 0.00 0.00 53.44 52.77 1f04 n ALA 50 Cb 0.25 -2.04 0.04 0.00 0.00 0.00 0.00 19.45 17.70 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 0.85 -0.39 3.78 0.00 0.00 0.92 -4.82 105.19 105.53 1f04 n GLY 51 Ca 0.10 0.17 -0.00 0.00 0.00 0.00 0.00 46.02 46.29 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 -4.25 -0.21 -0.07 -0.02 0.00 -1.24 -4.37 107.32 97.16 1f04 s GLY 52 Ca 0.06 0.23 -0.30 0.00 0.00 0.00 0.00 44.72 44.71 1f04 s GLY 52 CO 0.80 1.81 1.72 -0.35 0.00 0.00 0.00 173.10 177.08 1f04 s ASP 53 N -3.25 6.55 -0.11 1.64 2.15 -1.26 -0.96 116.67 121.42 1f04 s ASP 53 Ca 0.19 2.20 0.17 0.00 0.43 0.00 0.00 52.55 55.54 1f04 s ASP 53 Cb 0.01 -2.53 0.26 0.00 -0.30 0.00 0.00 42.92 40.35 1f04 s ASP 53 CO -0.00 -1.03 1.13 0.00 -0.17 0.00 0.00 175.17 175.10 1f04 n ALA 54 N 7.55 2.23 -0.07 3.66 0.00 -0.24 -4.79 120.51 128.85 1f04 n ALA 54 Ca 0.18 -2.44 -0.08 0.00 0.00 0.00 0.00 53.44 51.11 1f04 n ALA 54 Cb 0.43 -0.38 -0.01 0.00 0.00 0.00 0.00 19.45 19.50 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 0.58 0.89 -0.92 0.00 2.02 -1.80 0.13 112.91 113.82 1f04 h THR 55 Ca 0.00 -0.06 0.04 0.00 0.77 0.00 0.00 66.41 67.16 1f04 h THR 55 Cb 1.02 0.69 -0.06 0.00 -1.74 0.00 0.00 68.15 68.06 1f04 h THR 55 CO 0.00 0.03 0.59 0.00 0.37 0.00 0.00 175.52 176.51 1f04 h ALA 56 N 1.19 1.23 0.04 6.16 0.00 -1.90 0.11 119.26 126.10 1f04 h ALA 56 Ca 0.13 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1f04 h ALA 56 Cb 0.12 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.61 1f04 h ALA 56 CO -0.15 0.42 -0.02 -0.91 0.00 0.00 0.00 179.25 178.59 1f04 h ASN 57 N 1.12 -0.04 -0.28 0.00 4.21 -1.73 0.95 115.58 119.81 1f04 h ASN 57 Ca 0.38 -0.40 0.06 0.00 1.21 0.00 0.00 56.30 57.55 1f04 h ASN 57 Cb 0.06 0.01 -0.08 0.00 -1.12 0.00 0.00 38.32 37.19 1f04 h ASN 57 CO -0.14 0.39 -0.33 0.15 -1.29 0.00 0.00 177.43 176.21 1f04 h PHE 58 N -0.48 -0.92 -0.33 1.19 3.04 -0.47 -1.32 116.94 117.64 1f04 h PHE 58 Ca -0.01 0.05 -0.13 0.00 3.98 0.00 0.00 57.97 61.86 1f04 h PHE 58 Cb 0.44 0.44 -0.01 0.00 2.56 0.00 0.00 35.95 39.39 1f04 h PHE 58 CO 0.07 -0.39 -0.32 1.05 -2.02 0.00 0.00 178.31 176.70 1f04 h GLU 59 N -0.32 0.80 -0.75 1.11 -0.00 -0.78 -1.17 114.58 113.47 1f04 h GLU 59 Ca 0.14 -0.42 0.16 0.00 -0.00 0.00 0.00 59.36 59.24 1f04 h GLU 59 Cb 0.54 0.01 -0.11 0.00 -0.00 0.00 0.00 28.75 29.20 1f04 h GLU 59 CO -0.46 1.05 0.23 0.00 -0.00 0.00 0.00 179.01 179.83 1f04 h ALA 60 N 0.74 1.01 -1.39 1.06 0.00 -0.56 0.17 119.26 120.29 1f04 h ALA 60 Ca 0.05 0.15 -0.69 0.00 0.00 0.00 0.00 54.91 54.42 1f04 h ALA 60 Cb 0.90 0.18 -0.34 0.00 0.00 0.00 0.00 17.79 18.52 1f04 h ALA 60 CO 0.08 -0.30 0.24 0.28 0.00 0.00 0.00 179.25 179.55 1f04 n VAL 61 N -5.10 3.53 -1.69 0.00 0.31 -0.52 -5.06 118.33 109.80 1f04 n VAL 61 Ca 0.15 -4.95 -0.41 0.00 -0.01 0.00 0.00 64.34 59.11 1f04 n VAL 61 Cb 0.45 -1.32 0.01 0.00 -0.91 0.00 0.00 33.84 32.07 1f04 n VAL 61 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1f04 n GLY 62 N -0.40 0.49 0.00 2.92 0.00 0.60 -4.88 105.19 103.92 1f04 n GLY 62 Ca 0.45 0.23 0.00 0.00 0.00 0.00 0.00 46.02 46.70 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 -0.06 0.00 -3.68 1.61 8.25 -1.26 -5.05 115.22 115.03 1f04 n HIS 63 Ca 0.06 0.00 -0.01 0.00 -0.26 0.00 0.00 57.72 57.51 1f04 n HIS 63 Cb 0.38 0.00 0.01 0.00 1.12 0.00 0.00 29.99 31.50 1f04 n HIS 63 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1f04 n SER 64 N -0.46 -0.80 0.12 0.41 2.88 -1.26 -5.01 113.62 109.51 1f04 n SER 64 Ca 0.00 -1.40 -0.13 0.00 -1.33 0.00 0.00 58.87 56.01 1f04 n SER 64 Cb 0.00 1.29 -0.07 0.00 -0.75 0.00 0.00 64.21 64.68 1f04 n SER 64 CO 0.00 0.00 0.00 0.71 -1.23 0.00 0.00 175.04 174.52 1f04 h THR 65 N 1.47 0.78 -0.79 2.46 1.35 -2.01 -2.08 112.91 114.10 1f04 h THR 65 Ca -0.13 0.00 0.17 0.00 -0.55 0.00 0.00 66.41 65.91 1f04 h THR 65 Cb 0.57 0.78 -0.14 0.00 -1.73 0.00 0.00 68.15 67.63 1f04 h THR 65 CO 0.17 0.00 -0.08 -0.78 -0.25 0.00 0.00 175.52 174.58 1f04 h ASP 66 N -0.26 -0.53 -0.35 5.36 1.82 -1.99 0.12 116.42 120.60 1f04 h ASP 66 Ca -0.02 0.22 -0.04 0.00 -0.39 0.00 0.00 57.03 56.80 1f04 h ASP 66 Cb 0.22 0.42 -0.01 0.00 0.68 0.00 0.00 39.33 40.63 1f04 h ASP 66 CO 0.02 -0.23 0.06 0.00 -1.61 0.00 0.00 179.24 177.47 1f04 h ALA 67 N 1.77 0.46 -1.01 -0.78 0.00 -1.90 0.26 119.26 118.06 1f04 h ALA 67 Ca 0.41 -0.20 0.14 0.00 0.00 0.00 0.00 54.91 55.26 1f04 h ALA 67 Cb 0.71 -0.13 -0.09 0.00 0.00 0.00 0.00 17.79 18.28 1f04 h ALA 67 CO -0.75 0.16 0.63 0.00 0.00 0.00 0.00 179.25 179.29 1f04 h ARG 68 N 0.41 0.91 0.03 0.00 -0.00 -0.17 0.13 114.38 115.70 1f04 h ARG 68 Ca 0.10 -0.05 -0.12 0.00 -0.50 0.00 0.00 59.98 59.41 1f04 h ARG 68 Cb 0.36 -0.21 0.01 0.00 0.00 0.00 0.00 29.97 30.13 1f04 h ARG 68 CO 0.01 0.60 -0.48 0.93 0.00 0.00 0.00 179.97 181.04 1f04 h GLU 69 N 0.94 0.27 0.09 0.04 4.39 -0.53 -3.14 114.58 116.65 1f04 h GLU 69 Ca 0.52 -0.33 0.02 0.00 0.34 0.00 0.00 59.36 59.91 1f04 h GLU 69 Cb 0.59 0.10 -0.04 0.00 -0.10 0.00 0.00 28.75 29.31 1f04 h GLU 69 CO -0.29 1.06 -0.28 1.25 -1.16 0.00 0.00 179.01 179.58 1f04 h LEU 70 N -0.37 -0.82 -0.80 1.33 5.85 -0.15 -1.23 115.31 119.13 1f04 h LEU 70 Ca -0.07 0.10 0.15 0.00 0.84 0.00 0.00 57.88 58.90 1f04 h LEU 70 Cb 1.25 0.32 -0.15 0.00 0.37 0.00 0.00 40.66 42.45 1f04 h LEU 70 CO 0.09 -0.37 -0.27 0.77 -0.34 0.00 0.00 178.44 178.33 1f04 h SER 71 N -0.48 -0.98 -0.96 1.25 4.64 -0.86 0.34 113.55 116.51 1f04 h SER 71 Ca 0.04 0.25 0.18 0.00 -0.47 0.00 0.00 61.79 61.79 1f04 h SER 71 Cb 0.52 0.57 -0.10 0.00 -0.31 0.00 0.00 62.40 63.08 1f04 h SER 71 CO -0.18 -0.28 0.55 0.11 -0.87 0.00 0.00 176.83 176.16 1f04 h LYS 72 N -0.04 0.70 -0.06 4.77 1.57 -1.18 0.34 116.57 122.67 1f04 h LYS 72 Ca 0.35 -0.04 0.01 0.00 -1.87 0.00 0.00 60.65 59.10 1f04 h LYS 72 Cb 0.59 -0.16 -0.00 0.00 0.08 0.00 0.00 32.23 32.74 1f04 h LYS 72 CO -0.84 0.46 0.04 1.15 -0.57 0.00 0.00 179.45 179.70 1f04 h THR 73 N 0.72 0.99 -0.18 -0.16 2.02 0.12 0.02 112.91 116.44 1f04 h THR 73 Ca 0.54 -0.02 0.00 0.00 0.77 0.00 0.00 66.41 67.71 1f04 h THR 73 Cb 0.82 0.95 0.00 0.00 -1.74 0.00 0.00 68.15 68.18 1f04 h THR 73 CO -0.38 0.01 0.00 0.49 0.37 0.00 0.00 175.52 176.01 1f04 n PHE 74 N -4.53 0.23 -1.97 3.16 3.72 0.11 -4.95 117.46 113.23 1f04 n PHE 74 Ca -0.02 -0.12 -0.42 0.00 -0.05 0.00 0.00 57.45 56.85 1f04 n PHE 74 Cb 0.12 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.63 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 -1.77 2.65 -0.31 4.37 2.07 -0.01 -2.92 121.20 125.28 1f04 s ILE 75 Ca 0.33 0.50 0.19 0.00 -1.41 0.00 0.00 60.65 60.26 1f04 s ILE 75 Cb 0.19 -3.32 -0.26 0.00 0.13 0.00 0.00 42.46 39.20 1f04 s ILE 75 CO 0.28 0.06 0.53 2.30 -1.91 0.00 0.00 174.94 176.20 1f04 n ILE 76 N 3.23 0.00 -0.48 2.00 -5.35 -0.43 -4.91 119.36 113.41 1f04 n ILE 76 Ca 0.11 -0.31 0.00 0.00 -0.27 0.00 0.00 62.75 62.28 1f04 n ILE 76 Cb 0.39 0.38 0.00 0.00 -1.74 0.00 0.00 39.64 38.68 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 1.43 -0.39 3.44 3.28 0.00 -1.23 -4.44 105.19 107.27 1f04 n GLY 77 Ca -0.01 -0.89 -0.21 0.00 0.00 0.00 0.00 46.02 44.91 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 1.59 0.30 1.61 2.02 -1.24 -1.63 118.70 119.35 1f04 s GLU 78 Ca 0.00 -1.83 -0.30 0.00 0.02 0.00 0.00 54.97 52.86 1f04 s GLU 78 Cb 0.00 -1.09 -0.11 0.00 0.10 0.00 0.00 34.13 33.03 1f04 s GLU 78 CO 0.00 -0.03 1.56 -1.17 0.02 0.00 0.00 175.26 175.65 1f04 s LEU 79 N -3.46 4.35 0.40 1.80 2.96 -0.02 -1.08 118.68 123.62 1f04 s LEU 79 Ca 0.31 2.93 -0.26 0.00 -0.22 0.00 0.00 54.13 56.89 1f04 s LEU 79 Cb 0.05 -3.64 -0.10 0.00 0.50 0.00 0.00 46.19 43.00 1f04 s LEU 79 CO 0.13 -0.88 1.32 1.57 -1.32 0.00 0.00 176.35 177.17 1f04 n HIS 80 N 1.97 2.35 0.31 5.38 -0.00 0.26 -4.67 115.22 120.82 1f04 n HIS 80 Ca 0.07 0.50 0.06 0.00 -0.00 0.00 0.00 57.72 58.35 1f04 n HIS 80 Cb 0.38 -2.42 0.28 0.00 -0.00 0.00 0.00 29.99 28.23 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 0.21 0.04 0.11 1.57 -0.04 -1.26 -1.99 135.00 133.64 1f04 n PRO 81 Ca 0.05 0.39 -0.01 0.00 -0.04 0.00 0.00 63.50 63.88 1f04 n PRO 81 Cb 0.39 -1.60 -0.03 0.00 -0.04 0.00 0.00 33.50 32.21 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 0.00 0.27 3.54 3.58 -1.97 -3.35 116.42 118.49 1f04 h ASP 82 Ca 0.00 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.44 1f04 h ASP 82 Cb 0.17 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.22 1f04 h ASP 82 CO 0.00 0.70 -0.13 -0.78 -2.88 0.00 0.00 179.24 176.15 1f04 h ASP 83 N 0.00 -0.31 0.00 2.28 1.82 -1.77 -3.52 116.42 114.93 1f04 h ASP 83 Ca -0.01 -0.21 0.00 0.00 -0.39 0.00 0.00 57.03 56.42 1f04 h ASP 83 Cb 1.54 0.08 0.00 0.00 0.68 0.00 0.00 39.33 41.63 1f04 h ASP 83 CO 0.09 0.16 0.00 -2.11 -1.61 0.00 0.00 179.24 175.77