#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f22 s ASP 2 N 0.00 -0.03 -0.22 0.00 -4.77 -1.26 -4.53 116.67 105.86 1f22 s ASP 2 Ca 0.00 -0.20 -0.36 0.00 -3.30 0.00 0.00 52.55 48.69 1f22 s ASP 2 Cb 0.00 0.18 -0.13 0.00 -1.09 0.00 0.00 42.92 41.88 1f22 s ASP 2 CO 0.00 -0.34 1.92 0.55 0.70 0.00 0.00 175.17 178.00 1f22 n VAL 3 N -0.68 0.39 -3.99 2.11 3.14 -1.26 -4.39 118.33 113.65 1f22 n VAL 3 Ca -0.03 -0.13 -0.24 0.00 -2.96 0.00 0.00 64.34 60.98 1f22 n VAL 3 Cb 0.61 -1.62 -0.03 0.00 -1.06 0.00 0.00 33.84 31.74 1f22 n VAL 3 CO 0.00 0.00 0.00 -0.69 -6.46 0.00 0.00 176.83 169.68 1f22 s VAL 4 N 4.82 5.12 -0.03 1.55 1.01 -1.01 -4.93 120.40 126.93 1f22 s VAL 4 Ca 0.99 -0.92 0.06 0.00 0.00 0.00 0.00 61.98 62.11 1f22 s VAL 4 Cb -0.85 -3.70 -0.01 0.00 0.00 0.00 0.00 36.38 31.81 1f22 s VAL 4 CO 0.56 -0.21 -0.21 0.28 0.00 0.00 0.00 175.10 175.52 1f22 s THR 5 N -1.87 1.68 -0.66 3.92 -1.32 -1.26 -1.06 115.64 115.06 1f22 s THR 5 Ca 0.34 -0.89 -0.27 0.00 -1.21 0.00 0.00 61.69 59.65 1f22 s THR 5 Cb -0.10 -1.41 0.03 0.00 -1.51 0.00 0.00 72.50 69.51 1f22 s THR 5 CO 0.28 0.47 1.23 -0.31 -2.21 0.00 0.00 174.62 174.08 1f22 s TYR 6 N -0.33 2.45 -1.02 9.09 2.02 0.31 -4.92 117.35 124.94 1f22 s TYR 6 Ca 0.04 0.16 -0.17 0.00 -0.37 0.00 0.00 57.07 56.72 1f22 s TYR 6 Cb -0.10 -4.56 -0.09 0.00 -0.40 0.00 0.00 41.96 36.82 1f22 s TYR 6 CO 0.01 -1.83 2.09 -0.85 -1.57 0.00 0.00 175.55 173.39 1f22 n GLU 7 N 8.88 2.06 -1.73 -0.62 0.28 -1.26 -0.66 120.64 127.58 1f22 n GLU 7 Ca 0.05 -2.03 -0.30 0.00 -0.16 0.00 0.00 57.16 54.72 1f22 n GLU 7 Cb 0.49 -2.96 0.05 0.00 1.43 0.00 0.00 31.44 30.45 1f22 n GLU 7 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 1f22 s ASN 8 N 4.16 5.29 0.14 -1.84 2.20 -1.26 -4.84 114.94 118.79 1f22 s ASN 8 Ca 0.53 1.31 0.09 0.00 -0.94 0.00 0.00 52.86 53.85 1f22 s ASN 8 Cb 0.14 -2.15 -0.16 0.00 -2.00 0.00 0.00 41.25 37.08 1f22 s ASN 8 CO 0.03 -1.46 1.27 0.50 -2.94 0.00 0.00 177.10 174.50 1f22 h LYS 9 N -0.73 0.00 0.02 3.55 3.11 -2.01 -2.43 116.57 118.07 1f22 h LYS 9 Ca -0.45 0.00 0.02 0.00 -2.81 0.00 0.00 60.65 57.41 1f22 h LYS 9 Cb 1.24 0.00 -0.05 0.00 -1.00 0.00 0.00 32.23 32.42 1f22 h LYS 9 CO 0.61 0.87 -0.50 0.87 -2.81 0.00 0.00 179.45 178.49 1f22 h LYS 10 N 0.00 -0.62 0.00 1.90 1.79 -1.98 -3.44 116.57 114.22 1f22 h LYS 10 Ca -0.03 0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.49 1f22 h LYS 10 Cb 1.71 0.14 0.00 0.00 -1.58 0.00 0.00 32.23 32.50 1f22 h LYS 10 CO 0.11 -0.41 0.00 0.41 -1.08 0.00 0.00 179.45 178.48 1f22 n GLY 11 N -1.43 -1.80 0.99 3.86 0.00 -1.21 -4.94 105.19 100.66 1f22 n GLY 11 Ca -0.07 0.75 0.00 0.00 0.00 0.00 0.00 46.02 46.70 1f22 n GLY 11 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1f22 n ASN 12 N 0.00 -2.44 -4.66 1.61 5.03 -0.92 0.15 115.26 114.04 1f22 n ASN 12 Ca 0.00 0.30 -0.43 0.00 0.87 0.00 0.00 54.58 55.33 1f22 n ASN 12 Cb 0.00 -0.49 -0.02 0.00 -1.02 0.00 0.00 39.78 38.25 1f22 n ASN 12 CO 0.00 0.00 0.00 -0.69 -1.83 0.00 0.00 177.26 174.74 1f22 s VAL 13 N -0.00 4.18 -0.15 2.41 1.01 0.16 -3.72 120.40 124.29 1f22 s VAL 13 Ca 0.00 1.42 -0.15 0.00 0.00 0.00 0.00 61.98 63.25 1f22 s VAL 13 Cb 0.00 -3.96 -0.04 0.00 0.00 0.00 0.00 36.38 32.38 1f22 s VAL 13 CO 0.00 -0.17 0.36 -0.89 0.00 0.00 0.00 175.10 174.40 1f22 s THR 14 N 3.70 5.26 -0.22 3.92 2.01 -0.94 -0.53 115.64 128.84 1f22 s THR 14 Ca 0.57 0.68 0.00 0.00 0.31 0.00 0.00 61.69 63.26 1f22 s THR 14 Cb -0.22 -3.70 0.06 0.00 0.01 0.00 0.00 72.50 68.65 1f22 s THR 14 CO 0.17 0.36 -0.05 0.72 -0.69 0.00 0.00 174.62 175.13 1f22 s PHE 15 N 0.58 2.23 -1.16 4.92 -0.71 -0.23 -4.86 117.98 118.75 1f22 s PHE 15 Ca 0.20 -1.62 -0.22 0.00 -1.04 0.00 0.00 56.93 54.25 1f22 s PHE 15 Cb -0.14 -1.52 -0.03 0.00 -1.21 0.00 0.00 43.02 40.13 1f22 s PHE 15 CO 0.06 -0.75 1.85 0.34 -1.34 0.00 0.00 175.22 175.38 1f22 s ASP 16 N 1.45 5.62 0.02 1.98 -1.08 -1.26 -2.40 116.67 121.01 1f22 s ASP 16 Ca -0.05 -1.70 -0.05 0.00 -0.52 0.00 0.00 52.55 50.24 1f22 s ASP 16 Cb -0.18 -2.58 -0.01 0.00 -1.46 0.00 0.00 42.92 38.69 1f22 s ASP 16 CO -0.07 -2.42 1.08 -0.74 0.52 0.00 0.00 175.17 173.55 1f22 h HIS 17 N 9.42 -0.29 -0.57 -5.34 -0.00 -1.89 0.40 115.15 116.88 1f22 h HIS 17 Ca 0.26 0.02 -0.02 0.00 -0.00 0.00 0.00 60.37 60.63 1f22 h HIS 17 Cb 0.94 0.15 -0.03 0.00 -0.00 0.00 0.00 27.41 28.47 1f22 h HIS 17 CO 1.27 -0.06 0.29 1.57 -0.00 0.00 0.00 177.93 181.00 1f22 h LYS 18 N -0.00 0.81 -0.10 5.26 -0.00 -1.81 0.18 116.57 120.91 1f22 h LYS 18 Ca 0.02 -0.11 0.04 0.00 -0.00 0.00 0.00 60.65 60.61 1f22 h LYS 18 Cb 0.06 -0.15 -0.06 0.00 -0.00 0.00 0.00 32.23 32.08 1f22 h LYS 18 CO -0.14 0.64 -0.32 0.00 -0.00 0.00 0.00 179.45 179.63 1f22 h ALA 19 N 1.12 -0.40 -0.98 0.07 0.00 -1.89 0.19 119.26 117.38 1f22 h ALA 19 Ca 0.20 0.01 0.13 0.00 0.00 0.00 0.00 54.91 55.24 1f22 h ALA 19 Cb 0.09 0.60 -0.08 0.00 0.00 0.00 0.00 17.79 18.40 1f22 h ALA 19 CO -0.03 -0.81 0.62 0.45 0.00 0.00 0.00 179.25 179.48 1f22 h HIS 20 N -0.41 1.07 0.61 0.00 3.86 -0.52 0.11 115.15 119.87 1f22 h HIS 20 Ca 0.09 0.03 -0.03 0.00 -1.16 0.00 0.00 60.37 59.30 1f22 h HIS 20 Cb 0.55 -0.34 0.00 0.00 1.06 0.00 0.00 27.41 28.68 1f22 h HIS 20 CO -0.39 0.42 -0.31 0.00 0.86 0.00 0.00 177.93 178.51 1f22 h ALA 21 N 1.56 -0.85 -0.21 2.45 0.00 0.10 0.26 119.26 122.58 1f22 h ALA 21 Ca 0.49 -0.18 -0.11 0.00 0.00 0.00 0.00 54.91 55.10 1f22 h ALA 21 Cb 0.54 0.35 -0.00 0.00 0.00 0.00 0.00 17.79 18.68 1f22 h ALA 21 CO -0.25 -0.98 -0.32 1.05 0.00 0.00 0.00 179.25 178.75 1f22 h GLU 22 N -0.85 0.58 -0.14 0.00 4.11 -0.19 0.63 114.58 118.72 1f22 h GLU 22 Ca -0.08 -0.35 0.03 0.00 0.07 0.00 0.00 59.36 59.03 1f22 h GLU 22 Cb 0.66 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.91 1f22 h GLU 22 CO 0.13 0.96 -0.03 0.87 0.07 0.00 0.00 179.01 181.00 1f22 h LYS 23 N 0.26 0.00 0.00 1.06 1.79 -0.85 -3.38 116.57 115.45 1f22 h LYS 23 Ca 0.02 -0.00 -0.29 0.00 -2.18 0.00 0.00 60.65 58.20 1f22 h LYS 23 Cb 0.90 -0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 31.51 1f22 h LYS 23 CO 0.07 0.00 -1.88 1.28 -1.08 0.00 0.00 179.45 177.85 1f22 n LEU 24 N -5.16 1.94 0.00 2.94 4.77 0.08 -5.08 117.00 116.49 1f22 n LEU 24 Ca -0.04 0.36 0.00 0.00 -0.03 0.00 0.00 56.01 56.30 1f22 n LEU 24 Cb 0.10 -0.81 0.00 0.00 -2.33 0.00 0.00 43.42 40.37 1f22 n LEU 24 CO 0.27 0.25 0.00 0.61 -1.33 0.00 0.00 177.39 177.19 1f22 n GLY 25 N 1.35 -0.33 0.00 -0.72 0.00 0.22 -4.89 105.19 100.81 1f22 n GLY 25 Ca -0.38 0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.79 1f22 n GLY 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1f22 n ASP 27 N 0.00 -0.02 -0.18 0.00 5.75 -0.78 -0.44 116.55 120.88 1f22 n ASP 27 Ca 0.00 0.88 0.08 0.00 -0.01 0.00 0.00 54.79 55.74 1f22 n ASP 27 Cb 0.00 -0.34 0.15 0.00 -1.03 0.00 0.00 41.12 39.90 1f22 n ASP 27 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1f22 n ALA 28 N -3.27 0.26 0.00 2.12 0.00 -1.26 -3.30 120.51 115.06 1f22 n ALA 28 Ca 0.13 0.55 0.00 0.00 0.00 0.00 0.00 53.44 54.12 1f22 n ALA 28 Cb 0.44 -0.40 0.00 0.00 0.00 0.00 0.00 19.45 19.49 1f22 n ALA 28 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1f22 s HIS 30 N -1.56 1.17 -0.07 0.00 3.76 0.41 -5.02 115.29 113.98 1f22 s HIS 30 Ca 0.00 -0.53 -0.03 0.00 -0.15 0.00 0.00 55.06 54.35 1f22 s HIS 30 Cb 0.00 -1.07 -0.27 0.00 1.11 0.00 0.00 32.58 32.36 1f22 s HIS 30 CO 0.00 -0.45 0.57 0.93 -0.85 0.00 0.00 174.74 174.94 1f22 h GLU 31 N 8.24 0.24 -2.53 1.40 5.08 -1.81 -2.07 114.58 123.12 1f22 h GLU 31 Ca -0.25 -0.41 -0.01 0.00 -1.00 0.00 0.00 59.36 57.69 1f22 h GLU 31 Cb 1.13 0.15 -0.15 0.00 0.50 0.00 0.00 28.75 30.38 1f22 h GLU 31 CO 0.35 1.08 0.27 0.20 -1.00 0.00 0.00 179.01 179.91 1f22 s GLY 32 N -5.29 -0.56 -0.78 -3.84 0.00 -1.26 -4.87 107.32 90.71 1f22 s GLY 32 Ca -0.15 0.89 -0.03 0.00 0.00 0.00 0.00 44.72 45.43 1f22 s GLY 32 CO 0.81 0.46 0.63 2.41 0.00 0.00 0.00 173.10 177.41 1f22 n THR 33 N 0.06 -4.90 0.04 0.90 -1.04 -1.26 -4.88 114.28 103.21 1f22 n THR 33 Ca -0.16 -0.04 -0.11 0.00 -2.04 0.00 0.00 64.05 61.71 1f22 n THR 33 Cb 0.62 -3.86 -0.04 0.00 -1.82 0.00 0.00 70.33 65.23 1f22 n THR 33 CO 0.00 0.00 0.00 1.55 -0.64 0.00 0.00 175.07 175.98 1f22 h PRO 34 N 0.06 -0.29 0.00 -2.82 0.13 -1.96 -3.44 132.00 123.68 1f22 h PRO 34 Ca -0.49 0.02 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1f22 h PRO 34 Cb 1.31 0.07 0.00 0.00 0.13 0.00 0.00 31.00 32.51 1f22 h PRO 34 CO 0.34 -0.19 0.00 0.00 -0.23 0.00 0.00 178.00 177.92 1f22 n ALA 35 N -2.59 0.00 0.00 -0.56 0.00 -1.26 -4.52 120.51 111.58 1f22 n ALA 35 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.40 1f22 n ALA 35 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.70 1f22 n ALA 35 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1f22 n LYS 36 N 0.00 0.00 -0.04 0.00 2.85 -1.26 -5.11 118.16 114.60 1f22 n LYS 36 Ca 0.00 0.00 -0.06 0.00 -1.05 0.00 0.00 58.31 57.20 1f22 n LYS 36 Cb 0.00 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.34 1f22 n LYS 36 CO 0.00 0.00 0.00 -0.89 -0.05 0.00 0.00 177.40 176.46 1f22 n ILE 37 N -1.73 0.49 -2.82 0.58 5.41 -1.26 -5.07 119.36 114.96 1f22 n ILE 37 Ca 0.00 -0.19 -0.00 0.00 1.00 0.00 0.00 62.75 63.56 1f22 n ILE 37 Cb 0.00 -0.80 0.00 0.00 -0.71 0.00 0.00 39.64 38.13 1f22 n ILE 37 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1f22 n ALA 38 N -2.73 -2.34 -2.61 -1.39 0.00 -1.26 -4.91 120.51 105.28 1f22 n ALA 38 Ca -0.15 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 52.86 1f22 n ALA 38 Cb 0.66 -1.34 -0.00 0.00 0.00 0.00 0.00 19.45 18.77 1f22 n ALA 38 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1f22 s ILE 39 N -3.01 4.16 0.72 0.00 -1.09 -1.26 -4.87 121.20 115.85 1f22 s ILE 39 Ca 0.01 -1.82 -0.08 0.00 -2.23 0.00 0.00 60.65 56.52 1f22 s ILE 39 Cb -0.00 -5.16 0.06 0.00 -1.58 0.00 0.00 42.46 35.78 1f22 s ILE 39 CO 0.63 -1.99 1.05 -1.81 -1.23 0.00 0.00 174.94 171.60 1f22 s ASP 40 N 4.22 4.86 0.15 3.58 1.11 -1.26 -4.64 116.67 124.69 1f22 s ASP 40 Ca 0.52 0.60 -0.07 0.00 0.18 0.00 0.00 52.55 53.78 1f22 s ASP 40 Cb 0.03 -1.26 0.21 0.00 1.07 0.00 0.00 42.92 42.97 1f22 s ASP 40 CO 0.05 -1.60 0.90 2.29 1.18 0.00 0.00 175.17 177.99 1f22 n LYS 41 N -2.99 -0.09 -0.33 8.23 2.85 -1.26 -0.12 118.16 124.45 1f22 n LYS 41 Ca 0.08 0.90 0.21 0.00 -1.05 0.00 0.00 58.31 58.45 1f22 n LYS 41 Cb 0.60 -1.34 0.47 0.00 -0.65 0.00 0.00 35.03 34.11 1f22 n LYS 41 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 177.40 178.22 1f22 h LYS 42 N 0.00 0.44 0.00 -1.58 1.79 -1.95 -0.61 116.57 114.67 1f22 h LYS 42 Ca 0.24 -0.03 -0.31 0.00 -2.18 0.00 0.00 60.65 58.38 1f22 h LYS 42 Cb 0.39 -0.10 -0.05 0.00 -1.58 0.00 0.00 32.23 30.89 1f22 h LYS 42 CO -0.59 0.29 -2.02 0.43 -1.08 0.00 0.00 179.45 176.49 1f22 n SER 43 N -4.71 1.32 -0.27 0.86 7.64 0.39 -4.39 113.62 114.46 1f22 n SER 43 Ca 0.26 0.21 -0.02 0.00 1.01 0.00 0.00 58.87 60.34 1f22 n SER 43 Cb 0.84 -0.53 0.04 0.00 -1.01 0.00 0.00 64.21 63.55 1f22 n SER 43 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1f22 h ALA 44 N -0.64 0.19 -0.43 -0.43 0.00 -0.50 0.24 119.26 117.70 1f22 h ALA 44 Ca -0.46 0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.69 1f22 h ALA 44 Cb 1.41 0.78 0.00 0.00 0.00 0.00 0.00 17.79 19.98 1f22 h ALA 44 CO -0.27 -0.57 0.00 0.72 0.00 0.00 0.00 179.25 179.12 1f22 n HIS 45 N -5.47 1.29 0.00 0.00 -0.00 -0.24 -2.90 115.22 107.90 1f22 n HIS 45 Ca 0.08 -0.47 0.00 0.00 -0.00 0.00 0.00 57.72 57.33 1f22 n HIS 45 Cb 0.38 -0.30 0.00 0.00 -0.00 0.00 0.00 29.99 30.07 1f22 n HIS 45 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.34 177.51 1f22 n LYS 46 N 0.57 0.00 0.00 -0.41 0.00 0.06 -5.02 118.16 113.37 1f22 n LYS 46 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.50 1f22 n LYS 46 Cb 0.81 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.84 1f22 n LYS 46 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.40 177.00 1f22 n ASP 47 N -2.37 2.19 0.00 3.14 5.68 0.62 -4.73 116.55 121.08 1f22 n ASP 47 Ca 0.00 -0.06 0.00 0.00 -0.50 0.00 0.00 54.79 54.23 1f22 n ASP 47 Cb 0.00 0.55 0.00 0.00 -1.14 0.00 0.00 41.12 40.53 1f22 n ASP 47 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1f22 n ALA 48 N -0.77 0.00 0.10 2.12 0.00 -0.06 -4.27 120.51 117.64 1f22 n ALA 48 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.32 1f22 n ALA 48 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.39 1f22 n ALA 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1f22 h LYS 50 N -0.35 0.00 0.80 0.00 1.57 -1.84 -0.69 116.57 116.07 1f22 h LYS 50 Ca 0.03 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.77 1f22 h LYS 50 Cb 0.37 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.69 1f22 h LYS 50 CO -0.10 0.11 -0.39 1.15 -0.57 0.00 0.00 179.45 179.65 1f22 h THR 51 N 0.00 0.00 -0.20 -0.16 2.02 -1.55 0.11 112.91 113.13 1f22 h THR 51 Ca -0.00 -0.18 0.06 0.00 0.77 0.00 0.00 66.41 67.06 1f22 h THR 51 Cb 0.23 0.00 -0.07 0.00 -1.74 0.00 0.00 68.15 66.57 1f22 h THR 51 CO 0.01 0.00 -0.25 0.00 0.37 0.00 0.00 175.52 175.65 1f22 h HIS 53 N -0.28 0.00 0.16 0.00 -0.00 -1.04 -0.51 115.15 113.48 1f22 h HIS 53 Ca 0.12 0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.48 1f22 h HIS 53 Cb 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.88 1f22 h HIS 53 CO -0.38 0.14 -0.08 0.87 -0.00 0.00 0.00 177.93 178.48 1f22 h LYS 54 N 0.00 -0.21 -2.02 2.45 1.57 -0.42 -3.25 116.57 114.70 1f22 h LYS 54 Ca -0.00 0.01 -0.08 0.00 -1.87 0.00 0.00 60.65 58.72 1f22 h LYS 54 Cb 0.29 0.05 -0.03 0.00 0.08 0.00 0.00 32.23 32.62 1f22 h LYS 54 CO 0.02 0.04 -0.15 -1.13 -0.57 0.00 0.00 179.45 177.66 1f22 n SER 55 N -5.08 5.03 -3.75 0.86 3.41 -0.21 -4.75 113.62 109.13 1f22 n SER 55 Ca -0.09 -2.38 -0.09 0.00 -0.26 0.00 0.00 58.87 56.05 1f22 n SER 55 Cb 0.19 -1.19 -0.03 0.00 -0.26 0.00 0.00 64.21 62.92 1f22 n SER 55 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1f22 s ASN 56 N 2.02 -0.30 -1.10 4.04 0.01 -1.15 -4.98 114.94 113.48 1f22 s ASN 56 Ca 0.27 -0.48 -0.15 0.00 -0.71 0.00 0.00 52.86 51.80 1f22 s ASN 56 Cb 0.13 0.64 -0.07 0.00 0.41 0.00 0.00 41.25 42.36 1f22 s ASN 56 CO 0.00 -1.15 2.18 0.59 -1.51 0.00 0.00 177.10 177.21 1f22 n ASN 57 N -0.39 4.25 -3.88 -1.22 4.13 -1.26 -4.86 115.26 112.02 1f22 n ASN 57 Ca -0.08 -2.62 -0.24 0.00 1.68 0.00 0.00 54.58 53.31 1f22 n ASN 57 Cb 0.62 -1.31 -0.06 0.00 -1.54 0.00 0.00 39.78 37.49 1f22 n ASN 57 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1f22 n GLY 58 N 4.12 3.57 3.68 7.41 0.00 -1.25 -5.10 105.19 117.62 1f22 n GLY 58 Ca 0.53 -2.24 -0.42 0.00 0.00 0.00 0.00 46.02 43.89 1f22 n GLY 58 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1f22 s PRO 59 N -3.40 4.18 -0.03 1.61 0.04 -1.26 -4.93 135.00 131.20 1f22 s PRO 59 Ca 0.07 2.36 -0.00 0.00 0.04 0.00 0.00 61.00 63.47 1f22 s PRO 59 Cb 0.00 -3.77 -0.00 0.00 0.04 0.00 0.00 34.50 30.77 1f22 s PRO 59 CO 0.05 -0.80 -0.00 1.79 0.04 0.00 0.00 177.00 178.07 1f22 h THR 60 N 5.10 0.00 0.00 1.26 1.35 -1.97 -3.43 112.91 115.22 1f22 h THR 60 Ca -0.43 -0.34 0.00 0.00 -0.55 0.00 0.00 66.41 65.09 1f22 h THR 60 Cb 1.20 0.00 0.00 0.00 -1.73 0.00 0.00 68.15 67.62 1f22 h THR 60 CO 0.94 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 176.50 1f22 n LYS 61 N -2.95 0.00 -0.66 4.72 5.02 -1.26 -5.03 118.16 118.01 1f22 n LYS 61 Ca -0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1f22 n LYS 61 Cb 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.02 1f22 n LYS 61 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1f22 n GLY 63 N 2.84 1.38 0.37 0.00 0.00 -1.26 -4.78 105.19 103.73 1f22 n GLY 63 Ca 0.00 -0.13 -0.08 0.00 0.00 0.00 0.00 46.02 45.82 1f22 n GLY 63 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f22 n GLY 64 N 0.00 -2.20 0.45 -0.02 0.00 -1.26 -4.14 105.19 98.02 1f22 n GLY 64 Ca 0.00 1.04 -0.12 0.00 0.00 0.00 0.00 46.02 46.95 1f22 n GLY 64 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1f22 s HIS 66 N -2.23 2.76 -0.93 0.00 4.02 -1.26 -2.21 115.29 115.45 1f22 s HIS 66 Ca -0.17 0.87 -0.24 0.00 1.02 0.00 0.00 55.06 56.54 1f22 s HIS 66 Cb 0.06 -3.59 0.03 0.00 -1.02 0.00 0.00 32.58 28.05 1f22 s HIS 66 CO 0.23 -2.16 1.51 0.42 1.02 0.00 0.00 174.74 175.77 1f22 s ILE 67 N 3.12 3.79 0.00 0.60 1.01 0.12 -4.48 121.20 125.36 1f22 s ILE 67 Ca 0.60 -0.43 0.00 0.00 0.00 0.00 0.00 60.65 60.82 1f22 s ILE 67 Cb -0.26 -4.83 0.00 0.00 0.01 0.00 0.00 42.46 37.38 1f22 s ILE 67 CO 0.21 -1.73 0.00 1.17 0.00 0.00 0.00 174.94 174.59