#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 0.93 -3.30 0.00 3.14 -1.26 -4.96 118.33 112.88 1f04 n VAL 4 Ca 0.00 -0.23 -0.09 0.00 -2.96 0.00 0.00 64.34 61.06 1f04 n VAL 4 Cb 0.00 -1.24 -0.05 0.00 -1.06 0.00 0.00 33.84 31.49 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 -0.40 0.55 0.89 1.45 2.20 -1.26 -5.15 119.74 118.02 1f04 s LYS 5 Ca 0.70 -0.20 -0.12 0.00 -0.36 0.00 0.00 55.97 55.99 1f04 s LYS 5 Cb -0.72 -0.33 0.09 0.00 -1.51 0.00 0.00 37.83 35.35 1f04 s LYS 5 CO 0.51 -1.11 0.90 0.66 -0.36 0.00 0.00 175.35 175.95 1f04 n TYR 6 N 4.90 0.16 -5.21 4.03 4.02 -1.26 -4.70 117.16 119.11 1f04 n TYR 6 Ca 0.05 0.35 -0.31 0.00 -0.01 0.00 0.00 57.90 57.99 1f04 n TYR 6 Cb 0.50 -1.96 -0.16 0.00 -0.02 0.00 0.00 39.34 37.70 1f04 n TYR 6 CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 176.86 176.56 1f04 s TYR 7 N -2.40 2.30 0.71 -0.72 2.02 -0.65 -4.73 117.35 113.89 1f04 s TYR 7 Ca 0.65 -0.64 -0.11 0.00 -0.37 0.00 0.00 57.07 56.60 1f04 s TYR 7 Cb -0.25 -1.51 0.02 0.00 -0.40 0.00 0.00 41.96 39.82 1f04 s TYR 7 CO 0.59 -0.18 1.07 0.95 -1.57 0.00 0.00 175.55 176.41 1f04 s THR 8 N -0.21 3.72 0.29 -0.71 -4.23 -1.26 -0.73 115.64 112.50 1f04 s THR 8 Ca -0.01 0.59 0.03 0.00 -1.18 0.00 0.00 61.69 61.11 1f04 s THR 8 Cb -0.13 -3.21 0.28 0.00 1.34 0.00 0.00 72.50 70.78 1f04 s THR 8 CO 0.03 -0.70 1.79 0.25 -0.54 0.00 0.00 174.62 175.45 1f04 h LEU 9 N -0.73 0.78 0.71 4.79 6.46 -1.99 -0.06 115.31 125.27 1f04 h LEU 9 Ca -0.44 0.08 -0.03 0.00 -0.12 0.00 0.00 57.88 57.36 1f04 h LEU 9 Cb 1.22 -0.07 0.01 0.00 -0.73 0.00 0.00 40.66 41.09 1f04 h LEU 9 CO 0.55 0.34 -0.34 -0.08 -0.62 0.00 0.00 178.44 178.29 1f04 h GLU 10 N 0.82 -0.92 -0.73 1.25 4.57 -1.98 0.25 114.58 117.84 1f04 h GLU 10 Ca 0.52 0.06 0.12 0.00 -1.18 0.00 0.00 59.36 58.89 1f04 h GLU 10 Cb 0.69 0.21 -0.09 0.00 -0.16 0.00 0.00 28.75 29.40 1f04 h GLU 10 CO -0.33 -0.61 0.30 0.93 -1.18 0.00 0.00 179.01 178.12 1f04 h GLU 11 N -0.98 0.46 -0.14 1.92 3.07 -1.77 0.14 114.58 117.29 1f04 h GLU 11 Ca -0.10 -0.03 -0.02 0.00 -0.50 0.00 0.00 59.36 58.72 1f04 h GLU 11 Cb 0.74 -0.10 -0.01 0.00 -0.84 0.00 0.00 28.75 28.54 1f04 h GLU 11 CO 0.16 0.31 0.02 0.82 -1.40 0.00 0.00 179.01 178.92 1f04 h ILE 12 N 0.48 1.23 -0.79 3.13 2.04 -0.89 -3.00 117.51 119.70 1f04 h ILE 12 Ca 0.39 -0.72 0.15 0.00 1.00 0.00 0.00 64.86 65.68 1f04 h ILE 12 Cb 0.53 1.44 -0.10 0.00 -0.74 0.00 0.00 36.82 37.95 1f04 h ILE 12 CO -0.36 0.21 0.34 1.56 0.00 0.00 0.00 178.15 179.90 1f04 h GLN 13 N 0.00 0.45 -0.60 2.37 1.08 0.58 0.68 115.11 119.67 1f04 h GLN 13 Ca 0.04 -0.03 0.17 0.00 -1.45 0.00 0.00 58.65 57.39 1f04 h GLN 13 Cb 0.31 -0.10 -0.02 0.00 -0.05 0.00 0.00 27.48 27.61 1f04 h GLN 13 CO 0.00 0.30 0.56 0.87 -0.95 0.00 0.00 178.83 179.62 1f04 h LYS 14 N 0.47 0.00 -3.01 1.46 1.79 -0.61 -2.95 116.57 113.71 1f04 h LYS 14 Ca 0.45 0.00 -0.80 0.00 -2.18 0.00 0.00 60.65 58.11 1f04 h LYS 14 Cb 0.70 0.00 -0.26 0.00 -1.58 0.00 0.00 32.23 31.08 1f04 h LYS 14 CO -0.42 0.00 0.95 0.72 -1.08 0.00 0.00 179.45 179.62 1f04 n HIS 15 N -3.85 2.41 -2.31 -1.35 8.25 0.23 -4.77 115.22 113.84 1f04 n HIS 15 Ca 0.12 -2.63 -0.18 0.00 -0.26 0.00 0.00 57.72 54.76 1f04 n HIS 15 Cb 0.79 -1.36 0.02 0.00 1.12 0.00 0.00 29.99 30.57 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 1.70 3.97 -3.54 0.41 0.23 -1.11 -2.71 115.26 114.21 1f04 n ASN 16 Ca 0.28 -3.32 -0.09 0.00 -0.53 0.00 0.00 54.58 50.92 1f04 n ASN 16 Cb 0.34 -0.40 -0.02 0.00 -2.08 0.00 0.00 39.78 37.61 1f04 n ASN 16 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 1f04 s ASN 17 N -3.61 0.07 -0.48 0.53 2.47 -1.26 -4.91 114.94 107.76 1f04 s ASN 17 Ca 0.44 -1.01 -0.28 0.00 0.42 0.00 0.00 52.86 52.43 1f04 s ASN 17 Cb 0.39 0.71 -0.29 0.00 -1.45 0.00 0.00 41.25 40.61 1f04 s ASN 17 CO -0.01 -1.37 1.80 -1.54 -3.72 0.00 0.00 177.10 172.25 1f04 n SER 18 N -0.86 1.51 0.00 -4.21 3.41 -1.26 -2.40 113.62 109.80 1f04 n SER 18 Ca -0.04 -2.55 0.00 0.00 -0.26 0.00 0.00 58.87 56.03 1f04 n SER 18 Cb 0.61 -0.99 0.00 0.00 -0.26 0.00 0.00 64.21 63.56 1f04 n SER 18 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1f04 n LYS 19 N 7.88 0.00 -2.97 4.33 5.02 -1.26 -5.05 118.16 126.11 1f04 n LYS 19 Ca 0.46 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.62 1f04 n LYS 19 Cb 0.43 0.00 -0.02 0.00 -0.02 0.00 0.00 35.03 35.42 1f04 n LYS 19 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1f04 n SER 20 N -1.85 -2.25 -4.56 4.39 2.88 -1.01 -4.94 113.62 106.27 1f04 n SER 20 Ca 0.00 -2.80 -0.26 0.00 -1.33 0.00 0.00 58.87 54.49 1f04 n SER 20 Cb 0.00 0.92 -0.05 0.00 -0.75 0.00 0.00 64.21 64.32 1f04 n SER 20 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 1f04 s THR 21 N 0.45 3.42 0.61 2.46 2.01 -1.25 -4.18 115.64 119.16 1f04 s THR 21 Ca 0.32 -0.41 0.03 0.00 0.31 0.00 0.00 61.69 61.94 1f04 s THR 21 Cb 0.06 -4.00 0.08 0.00 0.01 0.00 0.00 72.50 68.64 1f04 s THR 21 CO -0.13 -0.87 0.84 0.26 -0.69 0.00 0.00 174.62 174.03 1f04 s TRP 22 N 10.63 2.09 0.00 4.92 0.52 -1.22 -1.75 118.94 134.13 1f04 s TRP 22 Ca 0.72 -0.29 0.00 0.00 0.02 0.00 0.00 56.10 56.55 1f04 s TRP 22 Cb -0.06 -2.71 0.00 0.00 -1.15 0.00 0.00 33.47 29.55 1f04 s TRP 22 CO 0.02 -1.20 0.00 1.47 0.02 0.00 0.00 176.95 177.25 1f04 n LEU 23 N -2.46 0.00 -4.18 2.99 -0.00 -1.24 -0.09 117.00 112.01 1f04 n LEU 23 Ca 0.12 0.00 -0.34 0.00 -0.00 0.00 0.00 56.01 55.79 1f04 n LEU 23 Cb 0.60 0.00 -0.15 0.00 -0.00 0.00 0.00 43.42 43.88 1f04 n LEU 23 CO 0.42 0.00 -0.42 -0.63 -0.00 0.00 0.00 177.39 176.76 1f04 s ILE 24 N -2.00 2.75 -0.32 1.47 1.01 0.08 -3.11 121.20 121.08 1f04 s ILE 24 Ca 0.00 -1.04 0.02 0.00 0.00 0.00 0.00 60.65 59.62 1f04 s ILE 24 Cb 0.00 -2.38 0.08 0.00 0.01 0.00 0.00 42.46 40.17 1f04 s ILE 24 CO 0.00 0.23 0.02 -0.76 0.00 0.00 0.00 174.94 174.43 1f04 s LEU 25 N 1.31 4.30 -1.16 2.97 1.02 -0.22 -1.55 118.68 125.35 1f04 s LEU 25 Ca 0.00 -1.75 -0.02 0.00 0.02 0.00 0.00 54.13 52.38 1f04 s LEU 25 Cb -0.16 -1.65 0.00 0.00 0.02 0.00 0.00 46.19 44.39 1f04 s LEU 25 CO -0.05 -0.33 0.98 1.41 0.02 0.00 0.00 176.35 178.38 1f04 n HIS 26 N 4.43 -2.22 -1.18 0.29 8.25 -1.26 -2.26 115.22 121.27 1f04 n HIS 26 Ca -0.05 0.90 -0.06 0.00 -0.26 0.00 0.00 57.72 58.24 1f04 n HIS 26 Cb 0.42 -4.87 -0.03 0.00 1.12 0.00 0.00 29.99 26.63 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 -4.17 0.00 -4.78 4.41 4.01 -1.26 -5.01 117.16 110.36 1f04 n TYR 27 Ca -0.20 0.00 -0.25 0.00 -0.16 0.00 0.00 57.90 57.29 1f04 n TYR 27 Cb 0.63 -1.59 -0.16 0.00 -0.31 0.00 0.00 39.34 37.92 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 -2.10 1.58 -0.07 -0.72 1.02 -0.96 -1.06 119.74 117.43 1f04 s LYS 28 Ca 0.00 -0.57 -0.14 0.00 0.02 0.00 0.00 55.97 55.28 1f04 s LYS 28 Cb 0.00 -1.42 -0.05 0.00 -0.52 0.00 0.00 37.83 35.84 1f04 s LYS 28 CO 0.00 0.26 0.36 0.08 -0.92 0.00 0.00 175.35 175.13 1f04 s VAL 29 N -0.06 5.17 -0.13 3.17 1.01 -1.21 -1.05 120.40 127.30 1f04 s VAL 29 Ca -0.01 0.71 -0.01 0.00 0.00 0.00 0.00 61.98 62.68 1f04 s VAL 29 Cb -0.10 -3.67 0.03 0.00 0.00 0.00 0.00 36.38 32.64 1f04 s VAL 29 CO 0.01 0.50 -0.05 -0.31 0.00 0.00 0.00 175.10 175.25 1f04 s TYR 30 N -0.44 1.41 -0.27 5.22 2.02 -1.18 -2.03 117.35 122.08 1f04 s TYR 30 Ca 0.21 -0.77 -0.27 0.00 -0.37 0.00 0.00 57.07 55.87 1f04 s TYR 30 Cb -0.15 -1.19 0.01 0.00 -0.40 0.00 0.00 41.96 40.23 1f04 s TYR 30 CO 0.10 -0.53 0.97 0.34 -1.57 0.00 0.00 175.55 174.86 1f04 s ASP 31 N 1.73 6.93 -0.16 2.29 -1.08 -1.19 -3.70 116.67 121.49 1f04 s ASP 31 Ca 0.03 1.10 0.14 0.00 -0.52 0.00 0.00 52.55 53.31 1f04 s ASP 31 Cb -0.14 -2.50 0.36 0.00 -1.46 0.00 0.00 42.92 39.18 1f04 s ASP 31 CO -0.08 -0.69 1.18 0.18 0.52 0.00 0.00 175.17 176.29 1f04 n LEU 32 N 6.40 2.35 0.01 -1.34 4.77 -0.72 -4.84 117.00 123.64 1f04 n LEU 32 Ca 0.09 -3.38 -0.03 0.00 -0.03 0.00 0.00 56.01 52.66 1f04 n LEU 32 Cb 0.47 -0.44 0.21 0.00 -2.33 0.00 0.00 43.42 41.33 1f04 n LEU 32 CO 0.53 1.06 0.74 0.00 -1.33 0.00 0.00 177.39 178.39 1f04 h THR 33 N 1.34 1.26 -0.43 -5.08 1.03 -1.89 0.18 112.91 109.31 1f04 h THR 33 Ca -0.02 -1.24 -0.13 0.00 -0.01 0.00 0.00 66.41 65.01 1f04 h THR 33 Cb 1.08 1.33 -0.08 0.00 -1.07 0.00 0.00 68.15 69.41 1f04 h THR 33 CO 0.01 0.40 0.17 1.17 -0.01 0.00 0.00 175.52 177.25 1f04 n LYS 34 N -4.13 2.50 -0.07 0.00 3.00 -1.26 -3.72 118.16 114.48 1f04 n LYS 34 Ca -0.00 -1.72 0.00 0.00 -0.00 0.00 0.00 58.31 56.59 1f04 n LYS 34 Cb 0.40 -1.80 0.00 0.00 0.00 0.00 0.00 35.03 33.63 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 -0.01 0.00 0.25 5.64 7.35 0.58 -4.84 117.46 126.43 1f04 n PHE 35 Ca 0.24 -0.10 -0.15 0.00 -0.76 0.00 0.00 57.45 56.68 1f04 n PHE 35 Cb 0.96 -0.02 -0.08 0.00 0.35 0.00 0.00 39.48 40.69 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 0.00 -0.53 -0.41 -2.13 3.38 -1.54 0.28 115.31 114.36 1f04 h LEU 36 Ca 0.00 -0.07 -0.18 0.00 0.09 0.00 0.00 57.88 57.71 1f04 h LEU 36 Cb 0.98 0.14 -0.00 0.00 0.09 0.00 0.00 40.66 41.87 1f04 h LEU 36 CO 0.00 -0.22 -0.70 -0.08 0.09 0.00 0.00 178.44 177.52 1f04 h GLU 37 N -0.85 0.46 -0.32 1.13 4.81 -1.91 -3.26 114.58 114.64 1f04 h GLU 37 Ca -0.06 -0.36 -0.05 0.00 -0.13 0.00 0.00 59.36 58.76 1f04 h GLU 37 Cb 0.57 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.01 1f04 h GLU 37 CO 0.11 0.99 0.03 0.93 -0.73 0.00 0.00 179.01 180.33 1f04 h GLU 38 N 0.32 0.55 -6.40 1.92 4.39 -1.87 -3.44 114.58 110.05 1f04 h GLU 38 Ca -0.03 -0.16 -0.58 0.00 0.34 0.00 0.00 59.36 58.93 1f04 h GLU 38 Cb 1.28 -0.06 0.03 0.00 -0.10 0.00 0.00 28.75 29.90 1f04 h GLU 38 CO 0.12 0.66 1.04 1.58 -1.16 0.00 0.00 179.01 181.26 1f04 n HIS 39 N -4.57 2.41 -2.05 4.33 -0.00 0.97 -4.83 115.22 111.47 1f04 n HIS 39 Ca -0.02 -0.01 -0.27 0.00 0.46 0.00 0.00 57.72 57.88 1f04 n HIS 39 Cb 0.24 -2.66 -0.06 0.00 -0.12 0.00 0.00 29.99 27.39 1f04 n HIS 39 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 1f04 s PRO 40 N 2.98 2.52 0.00 1.57 0.04 -1.26 -3.28 135.00 137.56 1f04 s PRO 40 Ca 0.86 -0.65 0.00 0.00 0.04 0.00 0.00 61.00 61.25 1f04 s PRO 40 Cb -0.61 -5.14 0.00 0.00 0.04 0.00 0.00 34.50 28.79 1f04 s PRO 40 CO 0.44 -3.64 0.00 0.41 0.04 0.00 0.00 177.00 174.24 1f04 n GLY 41 N 6.41 0.09 0.00 0.56 0.00 -1.26 -5.15 105.19 105.84 1f04 n GLY 41 Ca 0.42 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 46.36 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 -1.14 2.29 3.57 -0.02 0.00 -1.21 -4.94 105.19 103.75 1f04 n GLY 42 Ca 0.00 -1.27 -0.40 0.00 0.00 0.00 0.00 46.02 44.35 1f04 n GLY 42 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1f04 n GLU 43 N 1.97 1.42 0.00 1.61 -0.00 -1.24 -3.50 120.64 120.90 1f04 n GLU 43 Ca 0.00 0.24 0.00 0.00 -0.00 0.00 0.00 57.16 57.40 1f04 n GLU 43 Cb 0.00 -3.27 0.00 0.00 -0.00 0.00 0.00 31.44 28.17 1f04 n GLU 43 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1f04 n ALA 44 N 13.70 0.00 0.00 -1.84 0.00 -1.26 -4.92 120.51 126.20 1f04 n ALA 44 Ca 0.35 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.67 1f04 n ALA 44 Cb 0.48 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.86 1f04 n ALA 44 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.50 177.26 1f04 h VAL 45 N 0.00 1.14 0.00 0.00 3.04 -1.92 0.20 116.25 118.71 1f04 h VAL 45 Ca 0.00 -0.42 -0.02 0.00 -1.01 0.00 0.00 66.70 65.25 1f04 h VAL 45 Cb 0.00 1.35 -0.00 0.00 -2.01 0.00 0.00 31.29 30.62 1f04 h VAL 45 CO 0.00 0.12 -0.12 -0.07 -1.01 0.00 0.00 177.57 176.49 1f04 h LEU 46 N -0.10 0.00 0.02 3.16 4.07 -1.92 -2.75 115.31 117.79 1f04 h LEU 46 Ca 0.01 0.00 -0.06 0.00 0.08 0.00 0.00 57.88 57.91 1f04 h LEU 46 Cb 0.17 0.00 0.01 0.00 1.08 0.00 0.00 40.66 41.92 1f04 h LEU 46 CO -0.00 0.12 -0.26 -0.09 -1.08 0.00 0.00 178.44 177.13 1f04 h ARG 47 N 0.00 0.13 -0.39 1.13 9.65 -1.81 -2.80 114.38 120.28 1f04 h ARG 47 Ca -0.00 -0.18 0.00 0.00 -1.10 0.00 0.00 59.98 58.71 1f04 h ARG 47 Cb 0.23 0.06 -0.02 0.00 -1.39 0.00 0.00 29.97 28.85 1f04 h ARG 47 CO 0.02 0.99 0.25 0.00 2.80 0.00 0.00 179.97 184.03 1f04 h ALA 48 N 0.15 0.50 0.00 2.80 0.00 -0.42 -0.53 119.26 121.75 1f04 h ALA 48 Ca -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1f04 h ALA 48 Cb 1.10 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1f04 h ALA 48 CO 0.05 -0.04 0.00 1.04 0.00 0.00 0.00 179.25 180.30 1f04 n GLN 49 N -4.80 0.23 -1.32 0.00 3.00 -1.05 -4.87 117.38 108.56 1f04 n GLN 49 Ca 0.00 0.03 -0.35 0.00 -0.01 0.00 0.00 57.00 56.68 1f04 n GLN 49 Cb 0.03 -1.50 0.11 0.00 0.00 0.00 0.00 30.24 28.88 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 -1.37 0.28 -3.69 -1.58 0.00 -0.21 -3.45 120.51 110.48 1f04 n ALA 50 Ca 0.10 -0.22 -0.29 0.00 0.00 0.00 0.00 53.44 53.04 1f04 n ALA 50 Cb 0.26 -2.25 0.04 0.00 0.00 0.00 0.00 19.45 17.49 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 0.73 -0.82 2.73 0.00 0.00 0.87 -4.71 105.19 103.99 1f04 n GLY 51 Ca 0.14 0.39 0.03 0.00 0.00 0.00 0.00 46.02 46.58 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 -1.68 0.20 3.77 -0.02 0.00 -1.22 -4.16 105.19 102.07 1f04 n GLY 52 Ca -0.14 -0.95 -0.39 0.00 0.00 0.00 0.00 46.02 44.54 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 -3.01 6.92 0.00 1.61 -4.77 -1.26 -0.74 116.67 115.42 1f04 s ASP 53 Ca 0.22 2.31 0.18 0.00 -3.30 0.00 0.00 52.55 51.96 1f04 s ASP 53 Cb -0.00 -2.62 0.30 0.00 -1.09 0.00 0.00 42.92 39.51 1f04 s ASP 53 CO -0.02 -0.40 1.11 0.00 0.70 0.00 0.00 175.17 176.57 1f04 n ALA 54 N 0.63 2.33 0.14 2.11 0.00 -0.59 -4.83 120.51 120.30 1f04 n ALA 54 Ca 0.01 -1.90 -0.13 0.00 0.00 0.00 0.00 53.44 51.42 1f04 n ALA 54 Cb 0.46 -0.65 -0.08 0.00 0.00 0.00 0.00 19.45 19.17 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 6.88 0.79 -0.90 0.00 2.02 -1.88 0.21 112.91 120.04 1f04 h THR 55 Ca -0.18 -0.54 0.03 0.00 0.77 0.00 0.00 66.41 66.48 1f04 h THR 55 Cb 1.74 1.09 -0.05 0.00 -1.74 0.00 0.00 68.15 69.19 1f04 h THR 55 CO 0.06 0.11 0.59 0.00 0.37 0.00 0.00 175.52 176.65 1f04 h ALA 56 N -0.00 1.41 0.12 6.16 0.00 -1.92 -0.26 119.26 124.76 1f04 h ALA 56 Ca -0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.82 1f04 h ALA 56 Cb 0.46 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1f04 h ALA 56 CO 0.06 0.52 -0.06 -0.97 0.00 0.00 0.00 179.25 178.80 1f04 h ASN 57 N 1.16 -0.14 0.02 0.00 -0.73 -1.87 0.94 115.58 114.96 1f04 h ASN 57 Ca 0.35 -0.17 0.03 0.00 1.87 0.00 0.00 56.30 58.37 1f04 h ASN 57 Cb -0.04 0.04 -0.04 0.00 0.27 0.00 0.00 38.32 38.55 1f04 h ASN 57 CO -0.09 0.09 -0.22 0.15 -0.37 0.00 0.00 177.43 176.99 1f04 h PHE 58 N -0.36 -0.58 -0.18 0.67 3.04 -0.29 -2.40 116.94 116.83 1f04 h PHE 58 Ca -0.02 0.02 -0.15 0.00 3.98 0.00 0.00 57.97 61.80 1f04 h PHE 58 Cb 0.30 0.25 -0.01 0.00 2.56 0.00 0.00 35.95 39.05 1f04 h PHE 58 CO -0.01 -0.31 -0.52 1.05 -2.02 0.00 0.00 178.31 176.51 1f04 h GLU 59 N -0.36 0.52 -0.37 1.11 -0.00 -1.04 0.18 114.58 114.62 1f04 h GLU 59 Ca 0.05 -0.32 0.07 0.00 -0.00 0.00 0.00 59.36 59.17 1f04 h GLU 59 Cb 0.43 0.03 -0.07 0.00 -0.00 0.00 0.00 28.75 29.14 1f04 h GLU 59 CO -0.18 0.92 -0.05 0.00 -0.00 0.00 0.00 179.01 179.69 1f04 h ALA 60 N 1.02 0.29 -0.04 1.06 0.00 -0.67 -1.55 119.26 119.37 1f04 h ALA 60 Ca 0.01 0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1f04 h ALA 60 Cb 1.05 0.24 -0.00 0.00 0.00 0.00 0.00 17.79 19.08 1f04 h ALA 60 CO 0.10 -0.43 0.00 0.28 0.00 0.00 0.00 179.25 179.20 1f04 h VAL 61 N 0.04 1.23 0.00 0.00 2.07 -1.34 -3.50 116.25 114.75 1f04 h VAL 61 Ca 0.18 -0.71 0.00 0.00 0.82 0.00 0.00 66.70 66.99 1f04 h VAL 61 Cb 0.27 1.63 0.00 0.00 -1.52 0.00 0.00 31.29 31.67 1f04 h VAL 61 CO -0.35 0.19 0.00 0.61 0.02 0.00 0.00 177.57 178.04 1f04 n GLY 62 N -0.32 -0.20 3.55 2.17 0.00 0.04 -5.12 105.19 105.32 1f04 n GLY 62 Ca -0.07 -1.65 -0.16 0.00 0.00 0.00 0.00 46.02 44.13 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 -3.00 -0.65 0.68 1.61 3.76 -1.26 -4.94 115.29 111.49 1f04 s HIS 63 Ca 0.00 1.25 0.01 0.00 -0.15 0.00 0.00 55.06 56.16 1f04 s HIS 63 Cb 0.00 0.38 0.11 0.00 1.11 0.00 0.00 32.58 34.18 1f04 s HIS 63 CO 0.00 -0.51 0.94 0.45 -0.85 0.00 0.00 174.74 174.76 1f04 s SER 64 N -0.79 4.57 0.22 1.40 0.15 -1.26 -4.87 113.70 113.13 1f04 s SER 64 Ca -0.07 -0.36 -0.10 0.00 0.70 0.00 0.00 55.95 56.12 1f04 s SER 64 Cb -0.01 -0.12 0.33 0.00 -1.71 0.00 0.00 66.02 64.50 1f04 s SER 64 CO 0.06 -1.69 1.65 0.71 1.20 0.00 0.00 173.24 175.18 1f04 h THR 65 N -0.36 0.45 -0.51 6.45 1.35 -2.03 0.90 112.91 119.16 1f04 h THR 65 Ca -0.37 -0.04 0.10 0.00 -0.55 0.00 0.00 66.41 65.56 1f04 h THR 65 Cb 1.27 0.33 -0.10 0.00 -1.73 0.00 0.00 68.15 67.92 1f04 h THR 65 CO 0.42 0.02 -0.17 -0.78 -0.25 0.00 0.00 175.52 174.76 1f04 h ASP 66 N 0.11 -0.60 -0.24 5.36 1.82 -1.99 0.27 116.42 121.16 1f04 h ASP 66 Ca 0.34 0.17 -0.00 0.00 -0.39 0.00 0.00 57.03 57.15 1f04 h ASP 66 Cb 0.57 0.37 -0.01 0.00 0.68 0.00 0.00 39.33 40.93 1f04 h ASP 66 CO -0.57 -0.21 0.13 0.00 -1.61 0.00 0.00 179.24 176.98 1f04 h ALA 67 N 1.40 0.30 -0.96 -0.78 0.00 -1.52 0.23 119.26 117.93 1f04 h ALA 67 Ca 0.24 -0.06 0.14 0.00 0.00 0.00 0.00 54.91 55.23 1f04 h ALA 67 Cb 0.42 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 18.04 1f04 h ALA 67 CO -0.55 -0.17 0.61 0.00 0.00 0.00 0.00 179.25 179.14 1f04 h ARG 68 N 0.27 0.82 0.05 0.00 2.47 0.12 0.16 114.38 118.27 1f04 h ARG 68 Ca 0.08 -0.05 -0.08 0.00 -1.26 0.00 0.00 59.98 58.67 1f04 h ARG 68 Cb 0.07 -0.18 0.01 0.00 -1.65 0.00 0.00 29.97 28.21 1f04 h ARG 68 CO -0.01 0.54 -0.36 0.93 0.56 0.00 0.00 179.97 181.63 1f04 h GLU 69 N 0.84 0.11 0.05 0.04 4.39 -0.27 -3.19 114.58 116.56 1f04 h GLU 69 Ca 0.49 -0.20 0.02 0.00 0.34 0.00 0.00 59.36 60.02 1f04 h GLU 69 Cb 0.65 0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 29.34 1f04 h GLU 69 CO -0.26 1.09 -0.19 1.25 -1.16 0.00 0.00 179.01 179.74 1f04 h LEU 70 N -0.76 -0.54 -0.84 1.33 5.85 -0.28 -1.81 115.31 118.25 1f04 h LEU 70 Ca -0.07 0.07 0.10 0.00 0.84 0.00 0.00 57.88 58.83 1f04 h LEU 70 Cb 1.26 0.22 -0.12 0.00 0.37 0.00 0.00 40.66 42.39 1f04 h LEU 70 CO 0.05 -0.26 -0.41 -0.24 -0.34 0.00 0.00 178.44 177.24 1f04 n SER 71 N -5.32 -0.72 -0.24 1.25 2.88 0.55 0.32 113.62 112.34 1f04 n SER 71 Ca -0.06 1.49 0.04 0.00 -1.33 0.00 0.00 58.87 59.01 1f04 n SER 71 Cb 0.23 -0.27 0.17 0.00 -0.75 0.00 0.00 64.21 63.59 1f04 n SER 71 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 1f04 h LYS 72 N 0.00 0.34 -0.03 -1.46 1.79 -1.33 0.28 116.57 116.17 1f04 h LYS 72 Ca 0.21 -0.02 0.01 0.00 -2.18 0.00 0.00 60.65 58.67 1f04 h LYS 72 Cb 0.43 -0.08 -0.00 0.00 -1.58 0.00 0.00 32.23 31.00 1f04 h LYS 72 CO -0.82 0.23 0.03 1.15 -1.08 0.00 0.00 179.45 178.96 1f04 h THR 73 N 0.35 0.73 -0.07 -0.16 2.02 0.29 -0.42 112.91 115.65 1f04 h THR 73 Ca 0.39 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.57 1f04 h THR 73 Cb 0.61 0.98 0.00 0.00 -1.74 0.00 0.00 68.15 68.00 1f04 h THR 73 CO -0.43 0.00 0.00 0.49 0.37 0.00 0.00 175.52 175.95 1f04 n PHE 74 N -4.16 0.07 -1.85 3.16 3.72 0.82 -4.94 117.46 114.28 1f04 n PHE 74 Ca -0.02 -0.03 -0.42 0.00 -0.05 0.00 0.00 57.45 56.92 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 -1.93 2.47 -0.94 4.37 2.07 -0.17 -3.15 121.20 123.91 1f04 s ILE 75 Ca 0.35 0.28 0.13 0.00 -1.41 0.00 0.00 60.65 59.99 1f04 s ILE 75 Cb 0.20 -3.18 -0.06 0.00 0.13 0.00 0.00 42.46 39.56 1f04 s ILE 75 CO 0.31 0.02 0.65 2.30 -1.91 0.00 0.00 174.94 176.32 1f04 n ILE 76 N 4.13 0.00 0.00 2.00 -5.35 -0.86 -4.95 119.36 114.33 1f04 n ILE 76 Ca 0.15 -0.30 0.00 0.00 -0.27 0.00 0.00 62.75 62.33 1f04 n ILE 76 Cb 0.38 1.09 0.00 0.00 -1.74 0.00 0.00 39.64 39.37 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 1.14 -0.30 3.22 3.28 0.00 -1.25 -4.84 105.19 106.45 1f04 n GLY 77 Ca 0.04 -0.77 -0.13 0.00 0.00 0.00 0.00 46.02 45.17 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 1.22 0.24 1.61 2.02 -1.26 -3.34 118.70 117.18 1f04 s GLU 78 Ca 0.00 -1.64 -0.30 0.00 0.02 0.00 0.00 54.97 53.05 1f04 s GLU 78 Cb 0.00 0.11 -0.10 0.00 0.10 0.00 0.00 34.13 34.25 1f04 s GLU 78 CO 0.00 -0.34 1.36 -1.17 0.02 0.00 0.00 175.26 175.13 1f04 s LEU 79 N -3.19 4.41 0.37 1.80 2.96 -0.23 -1.64 118.68 123.17 1f04 s LEU 79 Ca 0.36 2.56 -0.26 0.00 -0.22 0.00 0.00 54.13 56.56 1f04 s LEU 79 Cb 0.07 -3.62 -0.12 0.00 0.50 0.00 0.00 46.19 43.02 1f04 s LEU 79 CO 0.11 -0.59 1.15 1.57 -1.32 0.00 0.00 176.35 177.27 1f04 n HIS 80 N 2.19 1.75 0.72 5.38 -0.00 0.09 -4.72 115.22 120.63 1f04 n HIS 80 Ca 0.05 0.57 0.08 0.00 -0.00 0.00 0.00 57.72 58.42 1f04 n HIS 80 Cb 0.42 -2.32 0.38 0.00 -0.00 0.00 0.00 29.99 28.47 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 0.38 0.22 0.10 1.57 -0.04 -1.26 -2.00 135.00 133.96 1f04 n PRO 81 Ca 0.07 0.14 -0.02 0.00 -0.04 0.00 0.00 63.50 63.65 1f04 n PRO 81 Cb 0.37 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.28 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 0.02 3.54 3.58 -1.97 -3.36 116.42 118.23 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 0.14 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.20 1f04 h ASP 82 CO 0.00 0.73 -0.01 -0.78 -2.88 0.00 0.00 179.24 176.30 1f04 h ASP 83 N 0.00 -0.02 0.00 2.28 1.82 -1.77 -3.52 116.42 115.21 1f04 h ASP 83 Ca -0.02 -0.73 0.00 0.00 -0.39 0.00 0.00 57.03 55.89 1f04 h ASP 83 Cb 1.57 0.01 0.00 0.00 0.68 0.00 0.00 39.33 41.59 1f04 h ASP 83 CO 0.09 0.76 0.00 -2.11 -1.61 0.00 0.00 179.24 176.37