#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 3.71 -0.92 0.00 1.01 -1.26 -5.06 120.40 117.88 1f04 s VAL 4 Ca 0.00 -0.43 -0.17 0.00 0.00 0.00 0.00 61.98 61.38 1f04 s VAL 4 Cb 0.00 -2.61 0.16 0.00 0.00 0.00 0.00 36.38 33.94 1f04 s VAL 4 CO 0.00 0.51 1.03 -0.75 0.00 0.00 0.00 175.10 175.89 1f04 s LYS 5 N 0.29 3.63 0.78 2.72 2.20 -1.26 -5.04 119.74 123.06 1f04 s LYS 5 Ca -0.05 -2.03 -0.13 0.00 -0.36 0.00 0.00 55.97 53.40 1f04 s LYS 5 Cb -0.14 -4.77 0.07 0.00 -1.51 0.00 0.00 37.83 31.47 1f04 s LYS 5 CO 0.03 -1.62 1.16 0.71 -0.36 0.00 0.00 175.35 175.28 1f04 s TYR 6 N 1.82 2.07 -0.02 4.03 1.51 -1.26 -4.44 117.35 121.06 1f04 s TYR 6 Ca 0.29 1.64 0.05 0.00 -1.01 0.00 0.00 57.07 58.04 1f04 s TYR 6 Cb -0.06 -3.34 -0.01 0.00 -0.11 0.00 0.00 41.96 38.44 1f04 s TYR 6 CO -0.09 -2.44 -0.17 0.71 -1.11 0.00 0.00 175.55 172.45 1f04 s TYR 7 N -2.35 1.57 0.41 2.71 2.02 0.03 -4.78 117.35 116.96 1f04 s TYR 7 Ca 0.69 -0.35 -0.21 0.00 -0.37 0.00 0.00 57.07 56.83 1f04 s TYR 7 Cb -0.25 -1.03 -0.11 0.00 -0.40 0.00 0.00 41.96 40.18 1f04 s TYR 7 CO 0.50 -0.07 0.94 0.95 -1.57 0.00 0.00 175.55 176.30 1f04 s THR 8 N -0.24 4.38 0.20 -0.71 -4.23 -1.26 -0.51 115.64 113.28 1f04 s THR 8 Ca 0.03 1.51 -0.11 0.00 -1.18 0.00 0.00 61.69 61.94 1f04 s THR 8 Cb -0.08 -3.65 0.15 0.00 1.34 0.00 0.00 72.50 70.26 1f04 s THR 8 CO 0.00 -0.26 1.70 0.25 -0.54 0.00 0.00 174.62 175.78 1f04 h LEU 9 N 2.08 -0.03 -0.13 4.79 6.46 -1.95 -0.38 115.31 126.16 1f04 h LEU 9 Ca -0.49 0.11 0.02 0.00 -0.12 0.00 0.00 57.88 57.40 1f04 h LEU 9 Cb 1.18 0.15 -0.05 0.00 -0.73 0.00 0.00 40.66 41.22 1f04 h LEU 9 CO 0.62 0.00 -0.38 -0.08 -0.62 0.00 0.00 178.44 177.98 1f04 h GLU 10 N 0.24 -0.37 -0.21 1.25 4.57 -1.94 0.19 114.58 118.32 1f04 h GLU 10 Ca 0.29 0.03 0.06 0.00 -1.18 0.00 0.00 59.36 58.56 1f04 h GLU 10 Cb 0.43 0.08 -0.07 0.00 -0.16 0.00 0.00 28.75 29.03 1f04 h GLU 10 CO -0.39 -0.24 -0.33 0.93 -1.18 0.00 0.00 179.01 177.79 1f04 h GLU 11 N -0.38 -0.35 -0.79 1.92 3.07 -1.81 -1.22 114.58 115.02 1f04 h GLU 11 Ca 0.03 0.02 0.12 0.00 -0.50 0.00 0.00 59.36 59.03 1f04 h GLU 11 Cb 0.46 0.08 -0.08 0.00 -0.84 0.00 0.00 28.75 28.37 1f04 h GLU 11 CO -0.32 -0.23 0.39 0.82 -1.40 0.00 0.00 179.01 178.27 1f04 h ILE 12 N -0.36 0.78 0.00 3.13 2.04 -0.64 0.11 117.51 122.57 1f04 h ILE 12 Ca 0.11 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 65.76 1f04 h ILE 12 Cb 0.55 0.11 0.00 0.00 -0.74 0.00 0.00 36.82 36.74 1f04 h ILE 12 CO -0.41 0.11 0.00 0.00 0.00 0.00 0.00 178.15 177.85 1f04 n GLN 13 N -4.87 0.01 0.09 2.37 1.13 0.62 -0.86 117.38 115.88 1f04 n GLN 13 Ca 0.14 0.36 -0.14 0.00 -1.94 0.00 0.00 57.00 55.43 1f04 n GLN 13 Cb 0.36 -1.50 -0.12 0.00 0.11 0.00 0.00 30.24 29.09 1f04 n GLN 13 CO 0.00 0.00 0.00 0.87 -1.44 0.00 0.00 177.06 176.49 1f04 h LYS 14 N 0.00 0.24 -3.20 -1.09 1.79 -0.18 -3.41 116.57 110.73 1f04 h LYS 14 Ca 0.00 -0.38 -0.76 0.00 -2.18 0.00 0.00 60.65 57.33 1f04 h LYS 14 Cb 0.11 0.14 -0.16 0.00 -1.58 0.00 0.00 32.23 30.74 1f04 h LYS 14 CO 0.00 1.16 1.96 0.72 -1.08 0.00 0.00 179.45 182.21 1f04 n HIS 15 N -3.54 2.76 -2.74 -1.35 8.25 -0.04 -4.63 115.22 113.93 1f04 n HIS 15 Ca -0.07 -2.76 -0.08 0.00 -0.26 0.00 0.00 57.72 54.55 1f04 n HIS 15 Cb 0.98 -1.83 0.07 0.00 1.12 0.00 0.00 29.99 30.33 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 3.00 -2.61 0.10 0.41 6.94 -1.00 -0.48 115.26 121.61 1f04 n ASN 16 Ca 0.44 -3.37 0.00 0.00 -0.02 0.00 0.00 54.58 51.62 1f04 n ASN 16 Cb 0.33 1.82 0.00 0.00 -2.36 0.00 0.00 39.78 39.57 1f04 n ASN 16 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03 1f04 n ASN 17 N 1.14 -1.49 0.00 0.53 2.85 -1.11 -4.92 115.26 112.26 1f04 n ASN 17 Ca 0.07 0.37 0.00 0.00 -0.11 0.00 0.00 54.58 54.91 1f04 n ASN 17 Cb 0.66 1.62 0.00 0.00 1.24 0.00 0.00 39.78 43.30 1f04 n ASN 17 CO 0.00 0.00 0.00 -0.24 -2.11 0.00 0.00 177.26 174.91 1f04 n SER 18 N -2.93 0.00 -0.29 1.20 2.88 -1.26 -4.91 113.62 108.31 1f04 n SER 18 Ca 0.00 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.66 1f04 n SER 18 Cb 0.00 0.40 0.27 0.00 -0.75 0.00 0.00 64.21 64.13 1f04 n SER 18 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 1f04 h LYS 19 N 0.00 0.21 -2.88 -1.46 6.56 -1.97 -3.44 116.57 113.59 1f04 h LYS 19 Ca 0.00 -0.01 0.08 0.00 -1.06 0.00 0.00 60.65 59.65 1f04 h LYS 19 Cb 0.00 -0.05 -0.05 0.00 -0.57 0.00 0.00 32.23 31.57 1f04 h LYS 19 CO 0.00 0.14 0.29 -1.54 -2.06 0.00 0.00 179.45 176.27 1f04 s SER 20 N -5.11 -0.20 -0.36 0.86 1.04 -1.26 -5.03 113.70 103.64 1f04 s SER 20 Ca -0.12 -0.67 0.00 0.00 0.48 0.00 0.00 55.95 55.64 1f04 s SER 20 Cb 0.25 0.71 0.14 0.00 0.10 0.00 0.00 66.02 67.21 1f04 s SER 20 CO 0.77 -1.33 0.21 -0.89 0.98 0.00 0.00 173.24 172.98 1f04 s THR 21 N -3.51 0.37 0.35 2.02 2.01 -1.23 -2.37 115.64 113.28 1f04 s THR 21 Ca 0.12 -1.81 0.04 0.00 0.31 0.00 0.00 61.69 60.36 1f04 s THR 21 Cb -0.05 -1.28 -0.01 0.00 0.01 0.00 0.00 72.50 71.17 1f04 s THR 21 CO 0.07 -0.96 0.51 0.26 -0.69 0.00 0.00 174.62 173.82 1f04 s TRP 22 N 1.00 3.21 -0.07 4.92 0.52 0.37 -1.73 118.94 127.15 1f04 s TRP 22 Ca 0.17 -0.04 -0.32 0.00 0.02 0.00 0.00 56.10 55.93 1f04 s TRP 22 Cb -0.23 -2.01 0.12 0.00 -1.15 0.00 0.00 33.47 30.20 1f04 s TRP 22 CO -0.01 -0.03 1.21 -0.48 0.02 0.00 0.00 176.95 177.65 1f04 s LEU 23 N -4.26 -0.12 -0.28 2.99 0.05 -1.15 -0.31 118.68 115.62 1f04 s LEU 23 Ca 0.44 -0.09 -0.03 0.00 0.05 0.00 0.00 54.13 54.50 1f04 s LEU 23 Cb -0.10 1.48 0.03 0.00 -2.05 0.00 0.00 46.19 45.56 1f04 s LEU 23 CO 0.33 -0.34 -0.01 -0.63 -0.55 0.00 0.00 176.35 175.15 1f04 s ILE 24 N -2.53 3.17 -0.26 1.48 1.01 -1.26 -1.92 121.20 120.89 1f04 s ILE 24 Ca 0.11 -1.06 -0.02 0.00 0.00 0.00 0.00 60.65 59.68 1f04 s ILE 24 Cb 0.02 -2.68 0.03 0.00 0.01 0.00 0.00 42.46 39.83 1f04 s ILE 24 CO -0.04 0.07 -0.04 -0.76 0.00 0.00 0.00 174.94 174.17 1f04 s LEU 25 N 1.34 3.40 -1.36 2.97 1.02 -0.34 -2.25 118.68 123.46 1f04 s LEU 25 Ca -0.01 -0.97 -0.05 0.00 0.02 0.00 0.00 54.13 53.12 1f04 s LEU 25 Cb -0.18 -1.68 0.02 0.00 0.02 0.00 0.00 46.19 44.37 1f04 s LEU 25 CO -0.02 -0.16 0.90 1.41 0.02 0.00 0.00 176.35 178.50 1f04 n HIS 26 N 4.66 -2.22 -0.94 0.29 8.25 -1.26 -1.19 115.22 122.82 1f04 n HIS 26 Ca -0.16 0.90 0.00 0.00 -0.26 0.00 0.00 57.72 58.21 1f04 n HIS 26 Cb 0.46 -4.51 0.00 0.00 1.12 0.00 0.00 29.99 27.06 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 -4.47 0.00 -4.55 4.41 4.01 -1.26 -4.99 117.16 110.30 1f04 n TYR 27 Ca -0.16 0.00 -0.34 0.00 -0.16 0.00 0.00 57.90 57.24 1f04 n TYR 27 Cb 0.62 -1.11 -0.12 0.00 -0.31 0.00 0.00 39.34 38.42 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 -1.05 3.35 -0.13 -0.72 1.02 -0.33 -0.57 119.74 121.31 1f04 s LYS 28 Ca 0.00 -0.56 -0.16 0.00 0.02 0.00 0.00 55.97 55.27 1f04 s LYS 28 Cb 0.00 -2.76 -0.04 0.00 -0.52 0.00 0.00 37.83 34.50 1f04 s LYS 28 CO 0.00 0.35 0.38 0.08 -0.92 0.00 0.00 175.35 175.25 1f04 s VAL 29 N 0.03 5.24 -0.17 3.17 1.01 0.28 -1.19 120.40 128.77 1f04 s VAL 29 Ca -0.01 0.75 0.01 0.00 0.00 0.00 0.00 61.98 62.72 1f04 s VAL 29 Cb -0.14 -3.72 0.03 0.00 0.00 0.00 0.00 36.38 32.55 1f04 s VAL 29 CO 0.03 0.37 -0.14 -0.31 0.00 0.00 0.00 175.10 175.05 1f04 s TYR 30 N 0.48 2.32 -0.27 5.22 2.02 -0.81 -1.79 117.35 124.51 1f04 s TYR 30 Ca 0.21 -1.39 -0.20 0.00 -0.37 0.00 0.00 57.07 55.33 1f04 s TYR 30 Cb -0.14 -1.65 -0.02 0.00 -0.40 0.00 0.00 41.96 39.76 1f04 s TYR 30 CO 0.07 -0.71 0.60 0.34 -1.57 0.00 0.00 175.55 174.29 1f04 s ASP 31 N 1.44 6.51 -0.17 2.29 -1.08 -1.16 -2.92 116.67 121.59 1f04 s ASP 31 Ca 0.03 0.56 0.15 0.00 -0.52 0.00 0.00 52.55 52.77 1f04 s ASP 31 Cb -0.14 -2.32 0.36 0.00 -1.46 0.00 0.00 42.92 39.36 1f04 s ASP 31 CO -0.10 -0.39 1.19 0.18 0.52 0.00 0.00 175.17 176.56 1f04 n LEU 32 N 5.73 2.49 -0.18 -1.34 4.32 -0.71 -4.84 117.00 122.46 1f04 n LEU 32 Ca -0.02 -3.47 -0.02 0.00 -0.02 0.00 0.00 56.01 52.48 1f04 n LEU 32 Cb 0.49 -0.47 0.05 0.00 -1.62 0.00 0.00 43.42 41.87 1f04 n LEU 32 CO 0.43 1.07 0.77 0.00 -1.22 0.00 0.00 177.39 178.44 1f04 h THR 33 N 0.73 0.46 0.00 -5.08 1.03 -1.92 0.15 112.91 108.28 1f04 h THR 33 Ca -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.39 1f04 h THR 33 Cb 1.02 0.45 0.00 0.00 -1.07 0.00 0.00 68.15 68.55 1f04 h THR 33 CO 0.00 0.00 0.00 1.17 -0.01 0.00 0.00 175.52 176.68 1f04 n LYS 34 N -5.37 0.95 -0.03 0.00 0.00 -1.26 -2.63 118.16 109.82 1f04 n LYS 34 Ca 0.06 0.00 0.04 0.00 0.00 0.00 0.00 58.31 58.41 1f04 n LYS 34 Cb 0.29 -1.43 0.05 0.00 0.00 0.00 0.00 35.03 33.95 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 -0.93 0.07 0.35 5.64 7.35 0.47 -4.73 117.46 125.68 1f04 n PHE 35 Ca 0.20 -0.10 -0.19 0.00 -0.76 0.00 0.00 57.45 56.60 1f04 n PHE 35 Cb 0.09 -0.01 -0.10 0.00 0.35 0.00 0.00 39.48 39.82 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 1.68 -1.31 -1.68 -2.13 3.38 -1.17 0.36 115.31 114.43 1f04 h LEU 36 Ca 0.00 0.09 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 1f04 h LEU 36 Cb 0.43 0.41 -0.01 0.00 0.09 0.00 0.00 40.66 41.57 1f04 h LEU 36 CO 0.00 -0.70 0.15 1.05 0.09 0.00 0.00 178.44 179.03 1f04 h GLU 37 N -1.08 0.37 -0.19 1.13 9.09 -1.86 -2.90 114.58 119.13 1f04 h GLU 37 Ca -0.08 -0.03 -0.19 0.00 0.05 0.00 0.00 59.36 59.11 1f04 h GLU 37 Cb 0.90 -0.08 0.00 0.00 -1.65 0.00 0.00 28.75 27.93 1f04 h GLU 37 CO 0.01 0.27 -0.65 0.93 0.05 0.00 0.00 179.01 179.62 1f04 h GLU 38 N 0.37 0.72 -6.11 1.06 5.08 -1.71 -3.45 114.58 110.54 1f04 h GLU 38 Ca 0.10 -0.51 -0.57 0.00 -1.00 0.00 0.00 59.36 57.37 1f04 h GLU 38 Cb 0.01 0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.34 1f04 h GLU 38 CO -0.02 1.13 1.39 -1.58 -1.00 0.00 0.00 179.01 178.94 1f04 s HIS 39 N -3.91 1.32 0.38 4.33 2.46 0.12 -4.86 115.29 115.12 1f04 s HIS 39 Ca -0.09 0.35 0.27 0.00 0.47 0.00 0.00 55.06 56.06 1f04 s HIS 39 Cb 0.10 -4.02 1.40 0.00 -0.13 0.00 0.00 32.58 29.93 1f04 s HIS 39 CO 0.88 -4.20 2.04 -1.00 -2.47 0.00 0.00 174.74 169.99 1f04 h PRO 40 N 13.65 0.00 0.00 2.88 0.13 -1.88 0.66 132.00 147.43 1f04 h PRO 40 Ca -0.41 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 1f04 h PRO 40 Cb 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.36 1f04 h PRO 40 CO 0.97 0.13 0.00 0.41 -0.23 0.00 0.00 178.00 179.28 1f04 n GLY 41 N -0.57 -0.60 0.00 1.56 0.00 -1.26 -4.95 105.19 99.36 1f04 n GLY 41 Ca -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.27 2.27 0.18 -0.02 0.00 0.22 -4.57 105.19 102.99 1f04 n GLY 42 Ca 0.06 -1.63 -0.11 0.00 0.00 0.00 0.00 46.02 44.34 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 0.54 -0.22 1.61 4.11 -1.72 -3.15 114.58 115.74 1f04 h GLU 43 Ca 0.00 -0.19 0.04 0.00 0.07 0.00 0.00 59.36 59.28 1f04 h GLU 43 Cb 0.00 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.17 1f04 h GLU 43 CO 0.00 0.72 -0.03 0.00 0.07 0.00 0.00 179.01 179.77 1f04 h ALA 44 N 0.81 0.17 0.02 1.06 0.00 -1.89 0.21 119.26 119.64 1f04 h ALA 44 Ca 0.08 0.08 0.03 0.00 0.00 0.00 0.00 54.91 55.09 1f04 h ALA 44 Cb 0.50 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.39 1f04 h ALA 44 CO 0.02 -0.45 -0.22 0.28 0.00 0.00 0.00 179.25 178.89 1f04 h VAL 45 N 0.03 0.50 -0.18 0.00 2.07 -1.81 0.21 116.25 117.08 1f04 h VAL 45 Ca 0.11 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.66 1f04 h VAL 45 Cb 0.15 0.50 -0.03 0.00 -1.52 0.00 0.00 31.29 30.39 1f04 h VAL 45 CO -0.21 0.00 -0.05 -0.07 0.02 0.00 0.00 177.57 177.27 1f04 h LEU 46 N -0.36 -0.17 -1.13 2.57 3.38 -1.43 -2.06 115.31 116.11 1f04 h LEU 46 Ca 0.05 0.05 -0.02 0.00 0.09 0.00 0.00 57.88 58.06 1f04 h LEU 46 Cb 0.42 0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.25 1f04 h LEU 46 CO -0.18 -0.06 0.36 -0.09 0.09 0.00 0.00 178.44 178.56 1f04 h ARG 47 N -0.00 0.97 -0.05 1.13 2.43 0.04 0.24 114.38 119.13 1f04 h ARG 47 Ca 0.09 -0.11 -0.01 0.00 -0.81 0.00 0.00 59.98 59.14 1f04 h ARG 47 Cb 0.14 -0.19 -0.00 0.00 -0.42 0.00 0.00 29.97 29.49 1f04 h ARG 47 CO -0.19 0.72 -0.00 0.00 -1.51 0.00 0.00 179.97 178.99 1f04 h ALA 48 N 1.43 0.07 0.00 2.80 0.00 -0.42 -3.10 119.26 120.03 1f04 h ALA 48 Ca 0.24 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1f04 h ALA 48 Cb 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1f04 h ALA 48 CO -0.04 -0.25 0.00 1.04 0.00 0.00 0.00 179.25 180.00 1f04 n GLN 49 N -4.87 0.23 -1.61 0.00 1.13 -0.79 -4.89 117.38 106.58 1f04 n GLN 49 Ca -0.07 0.29 -0.45 0.00 -1.94 0.00 0.00 57.00 54.83 1f04 n GLN 49 Cb 0.19 -1.82 -0.02 0.00 0.11 0.00 0.00 30.24 28.70 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 -1.77 0.00 0.00 -1.58 0.00 0.80 -3.98 120.51 113.98 1f04 n ALA 50 Ca 0.04 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.89 1f04 n ALA 50 Cb 0.35 -2.08 0.00 0.00 0.00 0.00 0.00 19.45 17.72 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 1.45 1.97 0.00 0.00 0.00 0.58 -4.80 105.19 104.40 1f04 n GLY 51 Ca 0.10 -0.30 0.00 0.00 0.00 0.00 0.00 46.02 45.83 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 0.00 -1.21 1.03 -0.02 0.00 -1.26 -2.35 105.19 101.38 1f04 n GLY 52 Ca 0.00 -1.37 0.00 0.00 0.00 0.00 0.00 46.02 44.65 1f04 n GLY 52 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1f04 n ASP 53 N 3.00 0.00 -0.62 1.61 2.03 -1.26 -4.35 116.55 116.96 1f04 n ASP 53 Ca 0.00 0.00 0.06 0.00 0.52 0.00 0.00 54.79 55.37 1f04 n ASP 53 Cb 0.00 0.00 0.16 0.00 -0.72 0.00 0.00 41.12 40.56 1f04 n ASP 53 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1f04 n ALA 54 N -0.20 2.29 0.18 -1.67 0.00 -0.99 -4.73 120.51 115.39 1f04 n ALA 54 Ca 0.00 -1.34 -0.15 0.00 0.00 0.00 0.00 53.44 51.96 1f04 n ALA 54 Cb 0.00 -0.44 -0.08 0.00 0.00 0.00 0.00 19.45 18.93 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 1.79 0.72 -0.26 0.00 2.02 -1.76 0.13 112.91 115.55 1f04 h THR 55 Ca 0.00 -0.10 0.01 0.00 0.77 0.00 0.00 66.41 67.09 1f04 h THR 55 Cb 0.83 0.77 -0.02 0.00 -1.74 0.00 0.00 68.15 68.00 1f04 h THR 55 CO 0.04 0.02 0.14 0.00 0.37 0.00 0.00 175.52 176.09 1f04 h ALA 56 N 0.23 0.31 0.10 6.16 0.00 -1.90 0.00 119.26 124.17 1f04 h ALA 56 Ca -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 1f04 h ALA 56 Cb 0.35 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1f04 h ALA 56 CO 0.07 -0.25 -0.05 -0.97 0.00 0.00 0.00 179.25 178.05 1f04 h ASN 57 N 0.29 -0.11 -0.12 0.00 -0.73 -1.83 0.16 115.58 113.24 1f04 h ASN 57 Ca 0.10 0.00 0.04 0.00 1.87 0.00 0.00 56.30 58.32 1f04 h ASN 57 Cb 0.01 0.03 -0.06 0.00 0.27 0.00 0.00 38.32 38.56 1f04 h ASN 57 CO -0.05 -0.08 -0.35 0.15 -0.37 0.00 0.00 177.43 176.72 1f04 h PHE 58 N -0.14 -0.99 -0.33 0.67 3.57 -0.54 -0.47 116.94 118.71 1f04 h PHE 58 Ca -0.01 0.04 -0.17 0.00 3.53 0.00 0.00 57.97 61.36 1f04 h PHE 58 Cb 0.10 0.45 -0.00 0.00 2.79 0.00 0.00 35.95 39.29 1f04 h PHE 58 CO -0.07 -0.43 -0.45 1.05 -2.23 0.00 0.00 178.31 176.18 1f04 h GLU 59 N -0.44 0.87 -0.43 1.11 -0.00 -0.83 0.11 114.58 114.97 1f04 h GLU 59 Ca 0.09 -0.49 0.06 0.00 -0.00 0.00 0.00 59.36 59.02 1f04 h GLU 59 Cb 0.58 0.03 -0.05 0.00 -0.00 0.00 0.00 28.75 29.30 1f04 h GLU 59 CO -0.36 1.13 0.11 0.00 -0.00 0.00 0.00 179.01 179.89 1f04 h ALA 60 N 0.79 0.49 -0.15 1.06 0.00 -0.57 -1.53 119.26 119.34 1f04 h ALA 60 Ca 0.04 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1f04 h ALA 60 Cb 1.04 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.90 1f04 h ALA 60 CO 0.10 -0.29 0.06 0.28 0.00 0.00 0.00 179.25 179.41 1f04 h VAL 61 N 0.25 1.14 0.00 0.00 2.07 -0.93 -3.50 116.25 115.28 1f04 h VAL 61 Ca 0.21 -0.43 0.00 0.00 0.82 0.00 0.00 66.70 67.30 1f04 h VAL 61 Cb 0.24 1.15 0.00 0.00 -1.52 0.00 0.00 31.29 31.16 1f04 h VAL 61 CO -0.25 0.13 0.00 0.61 0.02 0.00 0.00 177.57 178.08 1f04 n GLY 62 N -0.73 -0.26 3.22 2.17 0.00 0.35 -5.10 105.19 104.83 1f04 n GLY 62 Ca -0.05 -1.47 -0.13 0.00 0.00 0.00 0.00 46.02 44.37 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 -2.44 -0.31 0.95 1.61 3.76 -1.26 -4.95 115.29 112.64 1f04 s HIS 63 Ca 0.00 0.73 -0.15 0.00 -0.15 0.00 0.00 55.06 55.49 1f04 s HIS 63 Cb 0.00 0.11 0.17 0.00 1.11 0.00 0.00 32.58 33.97 1f04 s HIS 63 CO 0.00 -0.22 1.21 -1.12 -0.85 0.00 0.00 174.74 173.76 1f04 s SER 64 N -0.16 3.17 0.11 1.40 0.01 -1.26 -4.76 113.70 112.21 1f04 s SER 64 Ca -0.03 0.61 -0.31 0.00 1.31 0.00 0.00 55.95 57.53 1f04 s SER 64 Cb -0.03 -0.92 -0.10 0.00 0.21 0.00 0.00 66.02 65.18 1f04 s SER 64 CO 0.01 -2.73 1.59 0.71 0.41 0.00 0.00 173.24 173.23 1f04 h THR 65 N -1.63 0.15 -0.91 1.44 1.35 -2.02 0.18 112.91 111.47 1f04 h THR 65 Ca -0.46 0.00 0.12 0.00 -0.55 0.00 0.00 66.41 65.51 1f04 h THR 65 Cb 1.29 0.15 -0.13 0.00 -1.73 0.00 0.00 68.15 67.72 1f04 h THR 65 CO 0.50 0.00 -0.48 -0.78 -0.25 0.00 0.00 175.52 174.51 1f04 h ASP 66 N -0.66 -1.74 -0.92 5.36 3.58 -1.99 0.19 116.42 120.25 1f04 h ASP 66 Ca 0.02 0.31 0.00 0.00 0.42 0.00 0.00 57.03 57.78 1f04 h ASP 66 Cb 0.68 0.82 -0.05 0.00 1.72 0.00 0.00 39.33 42.51 1f04 h ASP 66 CO -0.25 -0.28 0.59 0.00 -2.88 0.00 0.00 179.24 176.42 1f04 h ALA 67 N 0.88 1.30 -0.66 -0.78 0.00 -1.77 0.35 119.26 118.58 1f04 h ALA 67 Ca 0.24 -0.08 0.05 0.00 0.00 0.00 0.00 54.91 55.12 1f04 h ALA 67 Cb 0.52 -0.37 -0.05 0.00 0.00 0.00 0.00 17.79 17.89 1f04 h ALA 67 CO -0.91 0.63 0.38 -0.09 0.00 0.00 0.00 179.25 179.25 1f04 h ARG 68 N 1.26 0.69 -0.08 0.00 9.65 0.14 0.10 114.38 126.15 1f04 h ARG 68 Ca 0.34 -0.04 -0.17 0.00 -1.10 0.00 0.00 59.98 59.00 1f04 h ARG 68 Cb -0.11 -0.16 0.01 0.00 -1.39 0.00 0.00 29.97 28.33 1f04 h ARG 68 CO -0.07 0.45 -0.62 0.93 2.80 0.00 0.00 179.97 183.46 1f04 h GLU 69 N 0.71 0.56 0.12 0.20 4.39 0.77 -2.88 114.58 118.44 1f04 h GLU 69 Ca 0.28 -0.50 0.01 0.00 0.34 0.00 0.00 59.36 59.50 1f04 h GLU 69 Cb 0.14 0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 28.88 1f04 h GLU 69 CO -0.16 1.12 -0.20 1.25 -1.16 0.00 0.00 179.01 179.86 1f04 h LEU 70 N 0.17 -0.56 -0.70 1.33 5.85 -0.26 -1.91 115.31 119.22 1f04 h LEU 70 Ca -0.06 0.07 0.13 0.00 0.84 0.00 0.00 57.88 58.86 1f04 h LEU 70 Cb 1.28 0.21 -0.13 0.00 0.37 0.00 0.00 40.66 42.39 1f04 h LEU 70 CO 0.13 -0.29 -0.27 0.77 -0.34 0.00 0.00 178.44 178.44 1f04 h SER 71 N -0.39 -0.96 -1.00 1.25 4.64 -0.80 0.21 113.55 116.51 1f04 h SER 71 Ca 0.02 0.23 0.14 0.00 -0.47 0.00 0.00 61.79 61.72 1f04 h SER 71 Cb 0.41 0.54 -0.09 0.00 -0.31 0.00 0.00 62.40 62.94 1f04 h SER 71 CO -0.11 -0.28 0.62 0.11 -0.87 0.00 0.00 176.83 176.30 1f04 h LYS 72 N -0.07 0.88 -0.23 4.77 1.79 -1.14 0.37 116.57 122.93 1f04 h LYS 72 Ca 0.31 -0.05 0.03 0.00 -2.18 0.00 0.00 60.65 58.75 1f04 h LYS 72 Cb 0.55 -0.20 -0.01 0.00 -1.58 0.00 0.00 32.23 31.00 1f04 h LYS 72 CO -0.75 0.58 0.16 1.15 -1.08 0.00 0.00 179.45 179.50 1f04 h THR 73 N 0.90 0.98 -0.32 -0.16 2.02 -0.04 -0.26 112.91 116.03 1f04 h THR 73 Ca 0.52 -0.06 0.00 0.00 0.77 0.00 0.00 66.41 67.64 1f04 h THR 73 Cb 0.63 0.79 0.00 0.00 -1.74 0.00 0.00 68.15 67.83 1f04 h THR 73 CO -0.31 0.03 0.00 0.49 0.37 0.00 0.00 175.52 176.10 1f04 n PHE 74 N -4.50 0.42 -1.87 3.16 3.72 0.11 -4.92 117.46 113.58 1f04 n PHE 74 Ca 0.01 -0.21 -0.42 0.00 -0.05 0.00 0.00 57.45 56.78 1f04 n PHE 74 Cb 0.18 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.69 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 -1.58 2.77 -0.19 4.37 2.07 -0.10 -2.98 121.20 125.56 1f04 s ILE 75 Ca 0.34 0.36 0.16 0.00 -1.41 0.00 0.00 60.65 60.10 1f04 s ILE 75 Cb 0.18 -3.23 -0.23 0.00 0.13 0.00 0.00 42.46 39.31 1f04 s ILE 75 CO 0.26 0.01 0.05 2.30 -1.91 0.00 0.00 174.94 175.65 1f04 n ILE 76 N 4.50 1.32 -3.24 2.00 -5.35 -0.74 -4.95 119.36 112.89 1f04 n ILE 76 Ca 0.16 -0.79 0.00 0.00 -0.27 0.00 0.00 62.75 61.84 1f04 n ILE 76 Cb 0.39 -0.54 0.00 0.00 -1.74 0.00 0.00 39.64 37.75 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 1.85 -0.54 3.61 3.28 0.00 -1.22 -4.74 105.19 107.44 1f04 n GLY 77 Ca -0.32 -0.81 -0.28 0.00 0.00 0.00 0.00 46.02 44.62 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 -0.89 1.94 0.24 1.61 2.02 -1.26 -0.56 118.70 121.80 1f04 s GLU 78 Ca 0.00 -2.09 -0.30 0.00 0.02 0.00 0.00 54.97 52.60 1f04 s GLU 78 Cb 0.00 -1.62 -0.10 0.00 0.10 0.00 0.00 34.13 32.51 1f04 s GLU 78 CO 0.00 -0.04 1.49 -1.17 0.02 0.00 0.00 175.26 175.56 1f04 s LEU 79 N -3.69 4.38 0.31 1.80 2.96 0.27 -0.79 118.68 123.91 1f04 s LEU 79 Ca 0.35 2.71 -0.29 0.00 -0.22 0.00 0.00 54.13 56.68 1f04 s LEU 79 Cb 0.09 -3.62 -0.13 0.00 0.50 0.00 0.00 46.19 43.04 1f04 s LEU 79 CO 0.18 -0.76 1.33 1.57 -1.32 0.00 0.00 176.35 177.34 1f04 n HIS 80 N 2.59 2.26 0.11 5.38 -0.00 0.34 -4.70 115.22 121.20 1f04 n HIS 80 Ca 0.08 0.51 0.02 0.00 -0.00 0.00 0.00 57.72 58.33 1f04 n HIS 80 Cb 0.39 -2.43 0.07 0.00 -0.00 0.00 0.00 29.99 28.02 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 0.99 0.01 0.06 1.57 -0.04 -1.26 -1.43 135.00 134.90 1f04 n PRO 81 Ca 0.07 0.42 -0.07 0.00 -0.04 0.00 0.00 63.50 63.88 1f04 n PRO 81 Cb 0.35 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.19 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 0.32 3.54 3.58 -1.98 -3.36 116.42 118.52 1f04 h ASP 82 Ca 0.00 -0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.43 1f04 h ASP 82 Cb 0.05 -0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.10 1f04 h ASP 82 CO 0.00 1.00 -0.15 -0.78 -2.88 0.00 0.00 179.24 176.43 1f04 h ASP 83 N 0.00 -0.36 0.00 2.28 1.82 -1.60 -3.52 116.42 115.03 1f04 h ASP 83 Ca -0.01 -0.06 0.00 0.00 -0.39 0.00 0.00 57.03 56.56 1f04 h ASP 83 Cb 1.77 0.09 0.00 0.00 0.68 0.00 0.00 39.33 41.88 1f04 h ASP 83 CO 0.13 0.10 0.00 -2.11 -1.61 0.00 0.00 179.24 175.75