#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 4.94 -0.26 0.00 0.11 -1.26 -4.99 120.40 118.95 1f04 s VAL 4 Ca 0.00 0.67 -0.08 0.00 -2.93 0.00 0.00 61.98 59.65 1f04 s VAL 4 Cb 0.00 -3.70 0.12 0.00 -1.53 0.00 0.00 36.38 31.27 1f04 s VAL 4 CO 0.00 0.24 0.54 -0.75 -3.33 0.00 0.00 175.10 171.80 1f04 s LYS 5 N -2.00 0.46 0.12 1.54 2.20 -1.26 -5.09 119.74 115.71 1f04 s LYS 5 Ca 0.37 1.21 -0.10 0.00 -0.36 0.00 0.00 55.97 57.08 1f04 s LYS 5 Cb -0.14 0.56 -0.06 0.00 -1.51 0.00 0.00 37.83 36.68 1f04 s LYS 5 CO 0.19 -0.28 0.44 0.71 -0.36 0.00 0.00 175.35 176.05 1f04 s TYR 6 N 2.76 3.55 -0.03 4.03 1.51 -1.26 -2.26 117.35 125.65 1f04 s TYR 6 Ca -0.01 0.82 0.06 0.00 -1.01 0.00 0.00 57.07 56.93 1f04 s TYR 6 Cb -0.12 -2.19 -0.01 0.00 -0.11 0.00 0.00 41.96 39.52 1f04 s TYR 6 CO -0.17 0.46 -0.23 0.71 -1.11 0.00 0.00 175.55 175.22 1f04 s TYR 7 N -1.49 2.10 0.55 2.71 2.02 0.05 -4.74 117.35 118.55 1f04 s TYR 7 Ca 0.36 -0.49 -0.17 0.00 -0.37 0.00 0.00 57.07 56.40 1f04 s TYR 7 Cb -0.14 -1.37 -0.05 0.00 -0.40 0.00 0.00 41.96 40.00 1f04 s TYR 7 CO 0.19 -0.10 1.05 0.95 -1.57 0.00 0.00 175.55 176.07 1f04 s THR 8 N -0.35 3.79 0.29 -0.71 -4.23 -1.26 -0.75 115.64 112.43 1f04 s THR 8 Ca 0.03 0.95 0.04 0.00 -1.18 0.00 0.00 61.69 61.53 1f04 s THR 8 Cb -0.11 -3.41 0.28 0.00 1.34 0.00 0.00 72.50 70.61 1f04 s THR 8 CO 0.01 -0.41 1.77 0.25 -0.54 0.00 0.00 174.62 175.70 1f04 h LEU 9 N 0.85 0.67 0.61 4.79 6.46 -1.98 0.09 115.31 126.80 1f04 h LEU 9 Ca -0.48 0.10 -0.02 0.00 -0.12 0.00 0.00 57.88 57.36 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 0.58 0.24 -0.38 -0.08 -0.62 0.00 0.00 178.44 178.18 1f04 h GLU 10 N 0.69 -0.90 -0.44 1.25 4.57 -1.97 0.30 114.58 118.08 1f04 h GLU 10 Ca 0.54 0.06 0.09 0.00 -1.18 0.00 0.00 59.36 58.87 1f04 h GLU 10 Cb 0.84 0.20 -0.08 0.00 -0.16 0.00 0.00 28.75 29.56 1f04 h GLU 10 CO -0.39 -0.60 -0.04 0.93 -1.18 0.00 0.00 179.01 177.73 1f04 h GLU 11 N -0.94 0.07 -0.45 1.92 3.07 -1.71 0.17 114.58 116.71 1f04 h GLU 11 Ca -0.07 -0.00 0.03 0.00 -0.50 0.00 0.00 59.36 58.82 1f04 h GLU 11 Cb 0.76 -0.01 -0.04 0.00 -0.84 0.00 0.00 28.75 28.62 1f04 h GLU 11 CO 0.07 0.04 0.23 0.82 -1.40 0.00 0.00 179.01 178.77 1f04 h ILE 12 N 0.07 0.97 -0.38 3.13 2.04 -0.84 -1.45 117.51 121.05 1f04 h ILE 12 Ca 0.22 -0.16 0.08 0.00 1.00 0.00 0.00 64.86 66.00 1f04 h ILE 12 Cb 0.32 0.48 -0.02 0.00 -0.74 0.00 0.00 36.82 36.87 1f04 h ILE 12 CO -0.40 0.08 0.26 1.56 0.00 0.00 0.00 178.15 179.66 1f04 h GLN 13 N 0.45 0.16 0.00 2.37 1.08 0.95 -1.04 115.11 119.09 1f04 h GLN 13 Ca 0.19 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.38 1f04 h GLN 13 Cb 0.09 -0.04 0.00 0.00 -0.05 0.00 0.00 27.48 27.48 1f04 h GLN 13 CO -0.13 0.11 0.00 0.87 -0.95 0.00 0.00 178.83 178.73 1f04 h LYS 14 N 0.17 0.00 -3.16 1.46 1.79 0.41 -3.35 116.57 113.88 1f04 h LYS 14 Ca 0.17 0.00 -0.71 0.00 -2.18 0.00 0.00 60.65 57.93 1f04 h LYS 14 Cb 0.47 0.00 -0.35 0.00 -1.58 0.00 0.00 32.23 30.78 1f04 h LYS 14 CO -0.03 0.00 0.02 0.72 -1.08 0.00 0.00 179.45 179.08 1f04 n HIS 15 N -2.73 4.03 -2.71 -1.35 8.25 -0.39 -4.83 115.22 115.48 1f04 n HIS 15 Ca -0.02 -3.93 -0.08 0.00 -0.26 0.00 0.00 57.72 53.44 1f04 n HIS 15 Cb 0.09 -1.14 0.10 0.00 1.12 0.00 0.00 29.99 30.16 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 2.05 -2.10 -2.69 0.41 0.23 -1.12 -1.74 115.26 110.30 1f04 n ASN 16 Ca 0.23 -3.12 -0.05 0.00 -0.53 0.00 0.00 54.58 51.11 1f04 n ASN 16 Cb 0.37 1.55 0.12 0.00 -2.08 0.00 0.00 39.78 39.74 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 0.00 -1.77 0.00 0.53 6.94 -1.15 -4.95 115.26 114.86 1f04 n ASN 17 Ca 0.01 -2.38 0.00 0.00 -0.02 0.00 0.00 54.58 52.19 1f04 n ASN 17 Cb 0.75 0.92 0.00 0.00 -2.36 0.00 0.00 39.78 39.09 1f04 n ASN 17 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 1f04 n SER 18 N -0.88 0.00 -0.35 0.53 2.88 -1.26 -4.63 113.62 109.91 1f04 n SER 18 Ca -0.08 0.00 0.10 0.00 -1.33 0.00 0.00 58.87 57.56 1f04 n SER 18 Cb 0.86 0.00 0.27 0.00 -0.75 0.00 0.00 64.21 64.59 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 0.81 -3.31 -1.46 3.64 -1.97 -3.43 116.57 110.84 1f04 h LYS 19 Ca 0.00 -0.05 -0.04 0.00 -1.27 0.00 0.00 60.65 59.29 1f04 h LYS 19 Cb 0.00 -0.18 -0.12 0.00 -0.41 0.00 0.00 32.23 31.51 1f04 h LYS 19 CO 0.00 0.54 -0.01 -1.54 -2.27 0.00 0.00 179.45 176.17 1f04 s SER 20 N -5.53 -0.30 -0.38 4.20 1.04 -1.26 -5.06 113.70 106.41 1f04 s SER 20 Ca -0.12 -0.28 0.01 0.00 0.48 0.00 0.00 55.95 56.04 1f04 s SER 20 Cb 0.23 0.51 0.13 0.00 0.10 0.00 0.00 66.02 66.99 1f04 s SER 20 CO 0.80 -0.90 0.20 -0.89 0.98 0.00 0.00 173.24 173.43 1f04 s THR 21 N -3.80 0.89 0.54 2.02 2.01 -1.25 -2.77 115.64 113.28 1f04 s THR 21 Ca 0.03 -2.02 0.09 0.00 0.31 0.00 0.00 61.69 60.10 1f04 s THR 21 Cb 0.01 -1.64 0.07 0.00 0.01 0.00 0.00 72.50 70.95 1f04 s THR 21 CO -0.11 -0.87 0.73 0.26 -0.69 0.00 0.00 174.62 173.93 1f04 s TRP 22 N 0.87 1.69 0.00 4.92 0.52 -0.71 -1.89 118.94 124.34 1f04 s TRP 22 Ca 0.16 -0.67 0.00 0.00 0.02 0.00 0.00 56.10 55.61 1f04 s TRP 22 Cb -0.22 -2.22 0.00 0.00 -1.15 0.00 0.00 33.47 29.87 1f04 s TRP 22 CO -0.06 -0.97 0.00 1.47 0.02 0.00 0.00 176.95 177.41 1f04 n LEU 23 N -2.14 0.00 -4.14 2.99 -0.00 -1.25 -0.09 117.00 112.37 1f04 n LEU 23 Ca 0.13 0.00 -0.33 0.00 -0.00 0.00 0.00 56.01 55.81 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 2.49 -0.49 1.47 1.01 -0.44 -3.00 121.20 120.24 1f04 s ILE 24 Ca 0.00 -1.19 -0.00 0.00 0.00 0.00 0.00 60.65 59.46 1f04 s ILE 24 Cb 0.00 -2.28 0.13 0.00 0.01 0.00 0.00 42.46 40.32 1f04 s ILE 24 CO 0.00 0.20 0.27 -0.76 0.00 0.00 0.00 174.94 174.66 1f04 s LEU 25 N 1.25 4.99 -0.69 2.97 1.02 -0.22 -1.80 118.68 126.20 1f04 s LEU 25 Ca -0.01 -2.53 -0.01 0.00 0.02 0.00 0.00 54.13 51.59 1f04 s LEU 25 Cb -0.17 -1.77 -0.02 0.00 0.02 0.00 0.00 46.19 44.26 1f04 s LEU 25 CO -0.06 -0.40 0.59 1.41 0.02 0.00 0.00 176.35 177.91 1f04 n HIS 26 N 3.86 -1.40 -2.07 0.29 8.25 -1.26 -3.22 115.22 119.68 1f04 n HIS 26 Ca 0.04 0.55 -0.21 0.00 -0.26 0.00 0.00 57.72 57.84 1f04 n HIS 26 Cb 0.38 -3.72 -0.04 0.00 1.12 0.00 0.00 29.99 27.73 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 -2.76 -0.59 -4.41 4.41 4.01 -1.26 -4.97 117.16 111.60 1f04 n TYR 27 Ca -0.12 0.00 -0.21 0.00 -0.16 0.00 0.00 57.90 57.40 1f04 n TYR 27 Cb 0.59 -3.77 -0.16 0.00 -0.31 0.00 0.00 39.34 35.69 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 -4.51 1.13 -0.05 -0.72 1.02 -1.20 -0.65 119.74 114.77 1f04 s LYS 28 Ca 0.00 -0.30 -0.15 0.00 0.02 0.00 0.00 55.97 55.54 1f04 s LYS 28 Cb 0.00 -1.02 -0.05 0.00 -0.52 0.00 0.00 37.83 36.23 1f04 s LYS 28 CO 0.00 0.06 0.38 0.08 -0.92 0.00 0.00 175.35 174.96 1f04 s VAL 29 N 0.43 5.12 -0.23 3.17 1.01 -1.24 -1.05 120.40 127.61 1f04 s VAL 29 Ca -0.07 0.78 -0.01 0.00 0.00 0.00 0.00 61.98 62.67 1f04 s VAL 29 Cb -0.11 -3.70 0.07 0.00 0.00 0.00 0.00 36.38 32.63 1f04 s VAL 29 CO 0.01 0.52 0.01 -0.31 0.00 0.00 0.00 175.10 175.33 1f04 s TYR 30 N -0.61 1.73 -0.51 5.22 2.02 -1.16 -1.64 117.35 122.40 1f04 s TYR 30 Ca 0.22 -1.37 -0.26 0.00 -0.37 0.00 0.00 57.07 55.30 1f04 s TYR 30 Cb -0.16 -1.37 0.03 0.00 -0.40 0.00 0.00 41.96 40.07 1f04 s TYR 30 CO 0.11 -0.72 0.99 0.34 -1.57 0.00 0.00 175.55 174.70 1f04 s ASP 31 N 1.62 6.44 0.00 2.29 2.15 -1.23 -3.81 116.67 124.13 1f04 s ASP 31 Ca -0.02 -0.03 0.00 0.00 0.43 0.00 0.00 52.55 52.94 1f04 s ASP 31 Cb -0.18 -2.47 0.00 0.00 -0.30 0.00 0.00 42.92 39.97 1f04 s ASP 31 CO -0.09 -1.19 0.00 0.18 -0.17 0.00 0.00 175.17 173.89 1f04 n LEU 32 N 7.52 0.00 0.00 -1.34 4.32 -0.79 -4.94 117.00 121.76 1f04 n LEU 32 Ca 0.05 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.04 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 0.66 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 0.82 -5.08 5.66 -1.25 -4.12 114.28 110.32 1f04 n THR 33 Ca 0.00 0.00 0.09 0.00 -3.05 0.00 0.00 64.05 61.09 1f04 n THR 33 Cb 0.00 0.00 0.46 0.00 -1.55 0.00 0.00 70.33 69.24 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 0.19 -0.18 1.09 4.81 -1.26 -1.44 118.16 121.36 1f04 n LYS 34 Ca 0.00 0.13 0.08 0.00 -0.87 0.00 0.00 58.31 57.65 1f04 n LYS 34 Cb 0.00 -1.50 0.18 0.00 0.02 0.00 0.00 35.03 33.73 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 -1.35 0.48 0.49 5.64 7.35 -1.26 -4.65 117.46 124.16 1f04 n PHE 35 Ca 0.08 -0.35 -0.20 0.00 -0.76 0.00 0.00 57.45 56.22 1f04 n PHE 35 Cb 0.17 -0.01 -0.10 0.00 0.35 0.00 0.00 39.48 39.89 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 3.09 -1.06 -1.04 -2.13 3.38 -1.59 0.35 115.31 116.31 1f04 h LEU 36 Ca 0.00 0.04 -0.04 0.00 0.09 0.00 0.00 57.88 57.96 1f04 h LEU 36 Cb 0.80 0.28 -0.03 0.00 0.09 0.00 0.00 40.66 41.80 1f04 h LEU 36 CO 0.00 -0.75 0.18 -0.08 0.09 0.00 0.00 178.44 177.88 1f04 h GLU 37 N -1.24 0.87 -0.33 1.13 4.81 -1.84 -2.88 114.58 115.09 1f04 h GLU 37 Ca -0.13 -0.16 -0.02 0.00 -0.13 0.00 0.00 59.36 58.92 1f04 h GLU 37 Cb 0.95 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 30.18 1f04 h GLU 37 CO 0.20 0.75 0.12 0.93 -0.73 0.00 0.00 179.01 180.29 1f04 h GLU 38 N 0.84 0.51 -6.00 1.92 5.08 -1.80 -3.43 114.58 111.71 1f04 h GLU 38 Ca 0.19 -0.10 -0.65 0.00 -1.00 0.00 0.00 59.36 57.80 1f04 h GLU 38 Cb 0.25 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 1f04 h GLU 38 CO -0.01 0.51 1.43 1.58 -1.00 0.00 0.00 179.01 181.52 1f04 n HIS 39 N -4.69 1.71 -1.35 4.33 -0.00 0.12 -4.81 115.22 110.53 1f04 n HIS 39 Ca -0.01 0.17 -0.38 0.00 0.46 0.00 0.00 57.72 57.95 1f04 n HIS 39 Cb 0.15 -2.58 -0.02 0.00 -0.12 0.00 0.00 29.99 27.41 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 8.28 2.77 -2.66 1.57 -0.04 -1.26 -3.96 135.00 139.71 1f04 n PRO 40 Ca 0.38 -2.18 -0.03 0.00 -0.04 0.00 0.00 63.50 61.63 1f04 n PRO 40 Cb 0.29 -2.95 0.01 0.00 -0.04 0.00 0.00 33.50 30.81 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 3.96 -1.04 2.14 0.55 0.00 -1.26 -5.10 105.19 104.45 1f04 n GLY 41 Ca 0.59 0.23 -0.03 0.00 0.00 0.00 0.00 46.02 46.80 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 -0.25 -4.44 0.19 -0.02 0.00 -1.25 -4.44 105.19 94.98 1f04 n GLY 42 Ca -0.23 0.90 -0.03 0.00 0.00 0.00 0.00 46.02 46.66 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 2.53 0.12 -0.64 1.61 4.11 -1.78 -0.98 114.58 119.55 1f04 h GLU 43 Ca -0.33 -0.01 0.02 0.00 0.07 0.00 0.00 59.36 59.11 1f04 h GLU 43 Cb 0.74 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.93 1f04 h GLU 43 CO 0.01 0.08 0.42 0.00 0.07 0.00 0.00 179.01 179.59 1f04 h ALA 44 N 1.41 1.58 0.37 1.06 0.00 -1.90 0.15 119.26 121.93 1f04 h ALA 44 Ca 0.23 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 1f04 h ALA 44 Cb 0.34 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.89 1f04 h ALA 44 CO -0.38 0.37 -0.18 0.28 0.00 0.00 0.00 179.25 179.34 1f04 h VAL 45 N 0.83 0.64 -0.72 0.00 2.07 -1.53 0.39 116.25 117.93 1f04 h VAL 45 Ca 0.24 -0.24 0.14 0.00 0.82 0.00 0.00 66.70 67.66 1f04 h VAL 45 Cb -0.04 0.77 -0.05 0.00 -1.52 0.00 0.00 31.29 30.45 1f04 h VAL 45 CO -0.06 0.05 0.48 -0.07 0.02 0.00 0.00 177.57 177.99 1f04 h LEU 46 N -0.64 0.35 0.24 2.57 3.38 -0.48 -1.46 115.31 119.28 1f04 h LEU 46 Ca -0.05 0.02 -0.33 0.00 0.09 0.00 0.00 57.88 57.60 1f04 h LEU 46 Cb 0.46 -0.05 0.04 0.00 0.09 0.00 0.00 40.66 41.20 1f04 h LEU 46 CO 0.08 0.18 -1.46 -0.09 0.09 0.00 0.00 178.44 177.25 1f04 h ARG 47 N 0.37 0.55 -0.59 1.13 1.12 -0.27 -1.98 114.38 114.72 1f04 h ARG 47 Ca 0.35 -0.92 -0.05 0.00 -1.11 0.00 0.00 59.98 58.25 1f04 h ARG 47 Cb 0.83 0.34 -0.02 0.00 -0.01 0.00 0.00 29.97 31.11 1f04 h ARG 47 CO -0.10 1.44 0.19 0.00 -3.11 0.00 0.00 179.97 178.39 1f04 h ALA 48 N 0.16 0.77 0.00 2.80 0.00 0.20 -1.44 119.26 121.75 1f04 h ALA 48 Ca -0.25 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.46 1f04 h ALA 48 Cb 2.15 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 19.71 1f04 h ALA 48 CO 0.27 0.43 0.00 1.04 0.00 0.00 0.00 179.25 180.99 1f04 n GLN 49 N -4.42 0.01 -1.87 0.00 1.13 -0.59 -4.87 117.38 106.77 1f04 n GLN 49 Ca 0.03 0.06 -0.36 0.00 -1.94 0.00 0.00 57.00 54.79 1f04 n GLN 49 Cb 0.20 -1.50 0.05 0.00 0.11 0.00 0.00 30.24 29.10 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 -2.99 2.45 -1.01 -1.58 0.00 -0.54 -3.46 121.76 114.63 1f04 s ALA 50 Ca 0.13 1.10 -0.10 0.00 0.00 0.00 0.00 51.96 53.08 1f04 s ALA 50 Cb 0.17 -3.50 -0.03 0.00 0.00 0.00 0.00 23.12 19.76 1f04 s ALA 50 CO 0.46 -1.38 0.82 0.41 0.00 0.00 0.00 175.76 176.07 1f04 n GLY 51 N 0.68 -1.13 0.00 0.00 0.00 0.87 -4.87 105.19 100.74 1f04 n GLY 51 Ca 0.15 0.52 0.00 0.00 0.00 0.00 0.00 46.02 46.69 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 -1.51 -0.49 3.60 -0.02 0.00 -1.22 -4.59 105.19 100.96 1f04 n GLY 52 Ca -0.08 -0.98 -0.43 0.00 0.00 0.00 0.00 46.02 44.53 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 0.00 6.27 -0.05 1.61 -4.77 -1.26 -1.33 116.67 117.14 1f04 s ASP 53 Ca 0.00 0.99 0.10 0.00 -3.30 0.00 0.00 52.55 50.34 1f04 s ASP 53 Cb 0.00 -2.54 0.27 0.00 -1.09 0.00 0.00 42.92 39.56 1f04 s ASP 53 CO 0.00 -1.46 1.21 0.00 0.70 0.00 0.00 175.17 175.62 1f04 n ALA 54 N 9.03 2.31 0.05 2.11 0.00 -0.74 -4.71 120.51 128.56 1f04 n ALA 54 Ca 0.18 -1.51 -0.12 0.00 0.00 0.00 0.00 53.44 51.99 1f04 n ALA 54 Cb 0.47 -0.37 -0.07 0.00 0.00 0.00 0.00 19.45 19.49 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 1.23 0.95 -0.93 0.00 2.02 -1.77 0.21 112.91 114.62 1f04 h THR 55 Ca 0.00 0.00 0.06 0.00 0.77 0.00 0.00 66.41 67.24 1f04 h THR 55 Cb 0.85 0.95 -0.06 0.00 -1.74 0.00 0.00 68.15 68.15 1f04 h THR 55 CO 0.05 0.00 0.59 0.00 0.37 0.00 0.00 175.52 176.53 1f04 h ALA 56 N 0.95 1.27 0.15 6.16 0.00 -1.89 -0.49 119.26 125.40 1f04 h ALA 56 Ca 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1f04 h ALA 56 Cb 0.04 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1f04 h ALA 56 CO -0.01 0.39 -0.07 -0.97 0.00 0.00 0.00 179.25 178.59 1f04 h ASN 57 N 1.10 -0.17 -0.46 0.00 -0.73 -1.68 0.21 115.58 113.85 1f04 h ASN 57 Ca 0.40 -0.27 0.09 0.00 1.87 0.00 0.00 56.30 58.39 1f04 h ASN 57 Cb 0.12 0.04 -0.10 0.00 0.27 0.00 0.00 38.32 38.66 1f04 h ASN 57 CO -0.16 0.19 -0.23 0.15 -0.37 0.00 0.00 177.43 177.02 1f04 h PHE 58 N -0.55 -0.58 0.04 0.67 3.04 -0.38 0.84 116.94 120.03 1f04 h PHE 58 Ca -0.02 0.05 -0.00 0.00 3.98 0.00 0.00 57.97 61.98 1f04 h PHE 58 Cb 0.42 0.32 0.00 0.00 2.56 0.00 0.00 35.95 39.26 1f04 h PHE 58 CO 0.04 -0.31 -0.02 0.93 -2.02 0.00 0.00 178.31 176.93 1f04 h GLU 59 N -0.13 -0.05 -0.78 1.11 4.39 -1.05 0.20 114.58 118.28 1f04 h GLU 59 Ca 0.22 0.00 0.10 0.00 0.34 0.00 0.00 59.36 60.02 1f04 h GLU 59 Cb 0.47 0.01 -0.08 0.00 -0.10 0.00 0.00 28.75 29.05 1f04 h GLU 59 CO -0.54 0.23 0.42 0.00 -1.16 0.00 0.00 179.01 177.95 1f04 h ALA 60 N 0.63 1.11 0.52 3.43 0.00 -0.16 -1.50 119.26 123.29 1f04 h ALA 60 Ca -0.00 0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1f04 h ALA 60 Cb 0.30 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 18.02 1f04 h ALA 60 CO 0.01 0.01 -0.25 0.28 0.00 0.00 0.00 179.25 179.29 1f04 h VAL 61 N 0.69 0.40 0.00 0.00 2.07 -0.82 -3.50 116.25 115.08 1f04 h VAL 61 Ca 0.39 -0.32 0.00 0.00 0.82 0.00 0.00 66.70 67.59 1f04 h VAL 61 Cb 0.41 0.52 0.00 0.00 -1.52 0.00 0.00 31.29 30.70 1f04 h VAL 61 CO -0.27 0.05 0.00 0.61 0.02 0.00 0.00 177.57 177.97 1f04 n GLY 62 N -0.78 2.79 3.14 2.17 0.00 0.06 -5.10 105.19 107.47 1f04 n GLY 62 Ca -0.11 -1.47 -0.06 0.00 0.00 0.00 0.00 46.02 44.38 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 -0.59 -1.00 1.10 1.61 3.76 -1.26 -4.94 115.29 113.97 1f04 s HIS 63 Ca 0.00 1.36 -0.15 0.00 -0.15 0.00 0.00 55.06 56.12 1f04 s HIS 63 Cb 0.00 0.28 0.24 0.00 1.11 0.00 0.00 32.58 34.21 1f04 s HIS 63 CO 0.00 -0.66 1.08 -1.12 -0.85 0.00 0.00 174.74 173.19 1f04 s SER 64 N 2.66 1.73 0.27 1.40 0.01 -1.26 -4.59 113.70 113.92 1f04 s SER 64 Ca 0.08 1.06 0.00 0.00 1.31 0.00 0.00 55.95 58.40 1f04 s SER 64 Cb -0.14 -1.63 0.63 0.00 0.21 0.00 0.00 66.02 65.10 1f04 s SER 64 CO -0.16 -3.67 1.68 0.74 0.41 0.00 0.00 173.24 172.24 1f04 h THR 65 N -2.26 0.44 -0.34 1.44 2.02 -2.02 0.16 112.91 112.35 1f04 h THR 65 Ca -0.53 -0.11 0.08 0.00 0.77 0.00 0.00 66.41 66.62 1f04 h THR 65 Cb 1.33 0.11 -0.08 0.00 -1.74 0.00 0.00 68.15 67.77 1f04 h THR 65 CO 0.50 0.06 -0.19 -0.78 0.37 0.00 0.00 175.52 175.48 1f04 h ASP 66 N 0.31 -0.63 -0.45 4.18 3.58 -1.99 0.21 116.42 121.63 1f04 h ASP 66 Ca 0.51 0.14 -0.09 0.00 0.42 0.00 0.00 57.03 58.01 1f04 h ASP 66 Cb 0.95 0.33 -0.01 0.00 1.72 0.00 0.00 39.33 42.32 1f04 h ASP 66 CO -0.56 -0.22 -0.08 0.00 -2.88 0.00 0.00 179.24 175.50 1f04 h ALA 67 N 1.09 0.62 -0.83 -0.78 0.00 -1.08 0.24 119.26 118.52 1f04 h ALA 67 Ca 0.17 -0.32 0.12 0.00 0.00 0.00 0.00 54.91 54.89 1f04 h ALA 67 Cb 0.40 -0.16 -0.08 0.00 0.00 0.00 0.00 17.79 17.95 1f04 h ALA 67 CO -0.43 0.48 0.44 0.00 0.00 0.00 0.00 179.25 179.74 1f04 h ARG 68 N 0.68 0.66 0.07 0.00 2.47 0.08 0.16 114.38 118.51 1f04 h ARG 68 Ca 0.12 -0.04 -0.29 0.00 -1.26 0.00 0.00 59.98 58.51 1f04 h ARG 68 Cb 0.61 -0.15 0.03 0.00 -1.65 0.00 0.00 29.97 28.80 1f04 h ARG 68 CO 0.04 0.44 -1.16 0.93 0.56 0.00 0.00 179.97 180.77 1f04 h GLU 69 N 0.68 0.66 -0.09 0.04 4.39 -0.39 -3.14 114.58 116.72 1f04 h GLU 69 Ca 0.43 -0.81 0.02 0.00 0.34 0.00 0.00 59.36 59.34 1f04 h GLU 69 Cb 0.52 0.25 -0.01 0.00 -0.10 0.00 0.00 28.75 29.41 1f04 h GLU 69 CO -0.31 1.36 -0.00 1.25 -1.16 0.00 0.00 179.01 180.15 1f04 h LEU 70 N 0.32 -0.04 -0.71 1.33 7.12 0.16 -0.96 115.31 122.53 1f04 h LEU 70 Ca -0.17 0.02 0.15 0.00 0.13 0.00 0.00 57.88 58.02 1f04 h LEU 70 Cb 1.83 0.04 -0.11 0.00 -0.53 0.00 0.00 40.66 41.88 1f04 h LEU 70 CO 0.23 -0.01 0.08 0.28 -0.13 0.00 0.00 178.44 178.89 1f04 h SER 71 N 0.03 -0.17 -0.93 1.25 0.02 -0.76 0.17 113.55 113.15 1f04 h SER 71 Ca 0.04 0.16 0.16 0.00 -0.84 0.00 0.00 61.79 61.31 1f04 h SER 71 Cb 0.05 0.26 -0.10 0.00 0.14 0.00 0.00 62.40 62.75 1f04 h SER 71 CO -0.08 -0.10 0.53 0.11 -1.14 0.00 0.00 176.83 176.15 1f04 h LYS 72 N 0.18 0.72 -0.02 3.45 1.79 -1.15 0.49 116.57 122.04 1f04 h LYS 72 Ca 0.39 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.82 1f04 h LYS 72 Cb 0.66 -0.16 -0.00 0.00 -1.58 0.00 0.00 32.23 31.15 1f04 h LYS 72 CO -0.56 0.48 0.02 1.15 -1.08 0.00 0.00 179.45 179.45 1f04 h THR 73 N 0.74 0.67 -0.09 -0.16 2.02 -0.09 -0.40 112.91 115.60 1f04 h THR 73 Ca 0.51 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.69 1f04 h THR 73 Cb 0.70 0.99 0.00 0.00 -1.74 0.00 0.00 68.15 68.10 1f04 h THR 73 CO -0.35 0.00 0.00 0.49 0.37 0.00 0.00 175.52 176.03 1f04 n PHE 74 N -4.06 0.09 -1.86 3.16 3.01 0.15 -4.98 117.46 112.97 1f04 n PHE 74 Ca -0.03 -0.04 -0.42 0.00 1.01 0.00 0.00 57.45 57.97 1f04 n PHE 74 Cb 0.10 0.00 -0.02 0.00 -0.01 0.00 0.00 39.48 39.55 1f04 n PHE 74 CO 0.00 0.00 0.00 -1.50 1.01 0.00 0.00 176.76 176.27 1f04 s ILE 75 N -1.91 2.33 -0.31 4.37 2.07 0.11 -3.47 121.20 124.39 1f04 s ILE 75 Ca 0.32 0.26 0.15 0.00 -1.41 0.00 0.00 60.65 59.98 1f04 s ILE 75 Cb 0.20 -3.17 -0.21 0.00 0.13 0.00 0.00 42.46 39.42 1f04 s ILE 75 CO 0.31 0.03 0.46 2.30 -1.91 0.00 0.00 174.94 176.13 1f04 n ILE 76 N 2.98 0.00 0.00 2.00 -5.35 -0.65 -4.94 119.36 113.41 1f04 n ILE 76 Ca 0.11 -0.27 0.00 0.00 -0.27 0.00 0.00 62.75 62.32 1f04 n ILE 76 Cb 0.38 0.50 0.00 0.00 -1.74 0.00 0.00 39.64 38.78 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 1.51 -0.70 3.24 3.28 0.00 -1.25 -4.82 105.19 106.45 1f04 n GLY 77 Ca -0.00 -0.32 -0.13 0.00 0.00 0.00 0.00 46.02 45.56 1f04 n GLY 77 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1f04 s GLU 78 N -1.19 1.26 0.15 1.61 2.12 -0.96 -3.68 118.70 118.02 1f04 s GLU 78 Ca 0.00 -1.67 -0.30 0.00 0.36 0.00 0.00 54.97 53.36 1f04 s GLU 78 Cb 0.00 0.08 -0.07 0.00 0.26 0.00 0.00 34.13 34.40 1f04 s GLU 78 CO 0.00 -0.35 0.97 -1.17 -0.54 0.00 0.00 175.26 174.17 1f04 s LEU 79 N -3.21 4.54 0.28 2.70 2.96 0.18 -0.77 118.68 125.36 1f04 s LEU 79 Ca 0.38 1.87 -0.28 0.00 -0.22 0.00 0.00 54.13 55.88 1f04 s LEU 79 Cb 0.07 -3.60 -0.14 0.00 0.50 0.00 0.00 46.19 43.02 1f04 s LEU 79 CO 0.12 -0.03 1.01 1.57 -1.32 0.00 0.00 176.35 177.70 1f04 n HIS 80 N 2.39 1.23 0.31 5.38 -0.00 0.07 -4.70 115.22 119.90 1f04 n HIS 80 Ca 0.01 0.71 0.19 0.00 -0.00 0.00 0.00 57.72 58.63 1f04 n HIS 80 Cb 0.48 -2.25 0.98 0.00 -0.00 0.00 0.00 29.99 29.21 1f04 n HIS 80 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 1f04 h PRO 81 N 2.07 0.00 0.00 1.57 0.13 -1.95 -2.29 132.00 131.54 1f04 h PRO 81 Ca -0.39 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.68 1f04 h PRO 81 Cb 1.34 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.46 1f04 h PRO 81 CO 0.61 0.02 -0.28 0.22 -0.23 0.00 0.00 178.00 178.34 1f04 h ASP 82 N 0.00 0.00 1.11 1.44 3.58 -1.97 -2.93 116.42 117.64 1f04 h ASP 82 Ca -0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1f04 h ASP 82 Cb 0.20 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.25 1f04 h ASP 82 CO 0.00 0.28 -0.12 -0.67 -2.88 0.00 0.00 179.24 175.85 1f04 n ASP 83 N -3.48 0.43 0.00 2.28 2.03 -0.86 -5.11 116.55 111.84 1f04 n ASP 83 Ca -0.00 0.40 0.05 0.00 0.52 0.00 0.00 54.79 55.76 1f04 n ASP 83 Cb 0.45 -0.45 0.30 0.00 -0.72 0.00 0.00 41.12 40.69 1f04 n ASP 83 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82