#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f6u n GLN 2 N 0.00 0.00 -0.24 0.03 7.27 -1.26 -4.96 117.38 118.22 1f6u n GLN 2 Ca 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 57.00 57.02 1f6u n GLN 2 Cb 0.00 0.00 0.05 0.00 2.41 0.00 0.00 30.24 32.70 1f6u n GLN 2 CO 0.00 0.00 0.00 1.57 0.07 0.00 0.00 177.06 178.70 1f6u h LYS 3 N 0.00 0.88 -0.00 3.69 2.10 -2.08 0.10 116.57 121.26 1f6u h LYS 3 Ca 0.00 -0.05 0.00 0.00 -2.00 0.00 0.00 60.65 58.60 1f6u h LYS 3 Cb 0.00 -0.20 -0.00 0.00 -0.90 0.00 0.00 32.23 31.13 1f6u h LYS 3 CO 0.00 0.58 0.07 0.78 -2.00 0.00 0.00 179.45 178.89 1f6u h GLY 4 N 0.91 0.00 1.28 0.07 0.00 -2.03 0.08 103.07 103.38 1f6u h GLY 4 Ca 0.25 0.00 -0.04 0.00 0.00 0.00 0.00 47.33 47.55 1f6u h GLY 4 CO -0.06 0.00 0.25 -0.57 0.00 0.00 0.00 176.54 176.16 1f6u h ASN 5 N 0.00 0.84 0.02 0.19 -0.73 -1.35 -0.51 115.58 114.04 1f6u h ASN 5 Ca 0.00 -0.11 0.00 0.00 1.87 0.00 0.00 56.30 58.06 1f6u h ASN 5 Cb 0.15 -0.22 0.00 0.00 0.27 0.00 0.00 38.32 38.52 1f6u h ASN 5 CO -0.00 0.76 0.00 0.33 -0.37 0.00 0.00 177.43 178.15 1f6u n PHE 6 N -4.31 0.66 0.18 0.67 7.35 0.01 -1.42 117.46 120.60 1f6u n PHE 6 Ca 0.05 0.34 0.12 0.00 -0.76 0.00 0.00 57.45 57.20 1f6u n PHE 6 Cb 0.17 -1.05 0.62 0.00 0.35 0.00 0.00 39.48 39.57 1f6u n PHE 6 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1f6u h ARG 7 N 0.00 0.00 0.00 -4.13 2.47 -1.21 -0.18 114.38 111.32 1f6u h ARG 7 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 1f6u h ARG 7 Cb 0.01 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.33 1f6u h ARG 7 CO 0.00 0.00 0.02 -0.97 0.56 0.00 0.00 179.97 179.58 1f6u h ASN 8 N 0.00 0.00 -0.31 7.04 -1.24 -1.44 -0.63 115.58 118.99 1f6u h ASN 8 Ca 0.00 0.00 0.09 0.00 0.71 0.00 0.00 56.30 57.10 1f6u h ASN 8 Cb 0.05 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.09 1f6u h ASN 8 CO 0.00 0.00 0.24 -0.61 -1.29 0.00 0.00 177.43 175.77 1f6u h GLN 9 N 0.00 0.00 -0.19 6.67 4.15 -1.23 0.18 115.11 124.69 1f6u h GLN 9 Ca 0.00 0.00 0.05 0.00 0.77 0.00 0.00 58.65 59.47 1f6u h GLN 9 Cb 0.04 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.72 1f6u h GLN 9 CO 0.00 0.00 0.22 -0.09 -1.93 0.00 0.00 178.83 177.03 1f6u h ARG 10 N 0.00 0.00 -0.61 1.69 1.12 -1.36 -0.59 114.38 114.63 1f6u h ARG 10 Ca 0.15 0.00 -0.42 0.00 -1.11 0.00 0.00 59.98 58.60 1f6u h ARG 10 Cb 0.62 0.00 -0.42 0.00 -0.01 0.00 0.00 29.97 30.16 1f6u h ARG 10 CO -0.00 0.00 -0.94 1.17 -3.11 0.00 0.00 179.97 177.09 1f6u n LYS 11 N -3.72 2.84 -0.55 0.20 3.00 0.60 -5.05 118.16 115.47 1f6u n LYS 11 Ca 0.02 -3.89 0.00 0.00 -0.00 0.00 0.00 58.31 54.44 1f6u n LYS 11 Cb 0.35 -2.00 0.00 0.00 0.00 0.00 0.00 35.03 33.38 1f6u n LYS 11 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.40 179.81 1f6u n THR 12 N -0.66 -2.89 -2.55 3.15 -1.04 -0.23 -5.06 114.28 105.00 1f6u n THR 12 Ca 0.29 0.40 -0.12 0.00 -2.04 0.00 0.00 64.05 62.57 1f6u n THR 12 Cb 0.90 -2.10 0.06 0.00 -1.82 0.00 0.00 70.33 67.37 1f6u n THR 12 CO 0.00 0.00 0.00 0.55 -0.64 0.00 0.00 175.07 174.98 1f6u n VAL 13 N 0.05 0.00 -3.75 12.58 3.14 -1.26 -4.40 118.33 124.69 1f6u n VAL 13 Ca 0.00 -0.90 -0.22 0.00 -2.96 0.00 0.00 64.34 60.26 1f6u n VAL 13 Cb 0.00 -1.05 -0.18 0.00 -1.06 0.00 0.00 33.84 31.56 1f6u n VAL 13 CO 0.00 0.00 0.00 -0.75 -6.46 0.00 0.00 176.83 169.62 1f6u s LYS 14 N -3.80 0.42 -0.41 1.45 2.20 -1.25 -0.18 119.74 118.18 1f6u s LYS 14 Ca 0.36 0.18 -0.29 0.00 -0.36 0.00 0.00 55.97 55.86 1f6u s LYS 14 Cb -0.02 -0.84 0.02 0.00 -1.51 0.00 0.00 37.83 35.48 1f6u s LYS 14 CO 0.24 -0.30 1.22 0.00 -0.36 0.00 0.00 175.35 176.15 1f6u n PHE 16 N 7.91 0.15 -0.09 0.00 -1.74 -1.26 0.26 117.46 122.68 1f6u n PHE 16 Ca 0.14 -0.07 -0.14 0.00 -0.56 0.00 0.00 57.45 56.81 1f6u n PHE 16 Cb 0.48 0.00 -0.05 0.00 1.52 0.00 0.00 39.48 41.43 1f6u n PHE 16 CO 0.00 0.00 0.00 -1.71 -0.56 0.00 0.00 176.76 174.49 1f6u n ASN 17 N -0.19 1.78 -0.03 5.98 5.15 -1.26 -4.70 115.26 121.98 1f6u n ASN 17 Ca 0.08 0.30 -0.12 0.00 -0.60 0.00 0.00 54.58 54.24 1f6u n ASN 17 Cb 0.13 -0.69 -0.14 0.00 -0.53 0.00 0.00 39.78 38.54 1f6u n ASN 17 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1f6u n GLY 19 N 1.71 2.71 3.12 0.00 0.00 0.14 -5.07 105.19 107.79 1f6u n GLY 19 Ca -0.24 -0.73 -0.32 0.00 0.00 0.00 0.00 46.02 44.73 1f6u n GLY 19 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1f6u n LYS 20 N 0.00 -1.00 -4.43 1.61 3.00 -1.25 -4.15 118.16 111.94 1f6u n LYS 20 Ca 0.00 -0.28 -0.22 0.00 -0.00 0.00 0.00 58.31 57.80 1f6u n LYS 20 Cb 0.00 -1.37 -0.10 0.00 0.00 0.00 0.00 35.03 33.56 1f6u n LYS 20 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.40 175.57 1f6u s GLU 21 N -2.82 1.56 0.00 1.64 1.03 -1.26 0.06 118.70 118.92 1f6u s GLU 21 Ca 0.44 -1.72 0.00 0.00 0.03 0.00 0.00 54.97 53.72 1f6u s GLU 21 Cb -0.02 -1.50 0.00 0.00 -0.80 0.00 0.00 34.13 31.81 1f6u s GLU 21 CO 0.60 0.25 0.00 0.41 -1.33 0.00 0.00 175.26 175.19 1f6u n GLY 22 N -0.55 1.56 3.26 -3.83 0.00 0.75 -4.89 105.19 101.50 1f6u n GLY 22 Ca -0.06 -0.13 -0.15 0.00 0.00 0.00 0.00 46.02 45.68 1f6u n GLY 22 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1f6u s HIS 23 N -1.56 1.39 0.31 1.61 -3.43 -1.26 -4.15 115.29 108.20 1f6u s HIS 23 Ca 0.00 -1.48 0.10 0.00 -0.80 0.00 0.00 55.06 52.88 1f6u s HIS 23 Cb 0.00 -0.58 -0.05 0.00 -1.43 0.00 0.00 32.58 30.51 1f6u s HIS 23 CO 0.00 -0.77 -0.08 0.96 -2.00 0.00 0.00 174.74 172.85 1f6u s ILE 24 N -3.80 2.63 0.34 -5.38 -4.36 -1.26 -1.18 121.20 108.19 1f6u s ILE 24 Ca 0.39 -2.14 0.07 0.00 -0.26 0.00 0.00 60.65 58.71 1f6u s ILE 24 Cb 0.04 -2.62 0.31 0.00 1.25 0.00 0.00 42.46 41.45 1f6u s ILE 24 CO 0.19 -0.29 1.86 0.00 0.24 0.00 0.00 174.94 176.94 1f6u h ALA 25 N 2.01 1.77 -1.70 2.27 0.00 -1.90 0.14 119.26 121.84 1f6u h ALA 25 Ca -0.42 0.02 0.49 0.00 0.00 0.00 0.00 54.91 55.00 1f6u h ALA 25 Cb 1.25 -0.14 -0.07 0.00 0.00 0.00 0.00 17.79 18.84 1f6u h ALA 25 CO 0.64 -0.02 1.34 -0.22 0.00 0.00 0.00 179.25 181.00 1f6u h LYS 26 N 0.75 0.00 -0.81 0.00 3.64 -1.99 -0.58 116.57 117.57 1f6u h LYS 26 Ca 0.46 0.00 -0.33 0.00 -1.27 0.00 0.00 60.65 59.51 1f6u h LYS 26 Cb 0.69 0.00 -0.27 0.00 -0.41 0.00 0.00 32.23 32.24 1f6u h LYS 26 CO -0.22 0.00 -0.78 0.27 -2.27 0.00 0.00 179.45 176.45 1f6u n ASN 27 N -3.77 -0.75 -4.72 4.20 2.04 0.42 -5.11 115.26 107.55 1f6u n ASN 27 Ca 0.38 -3.18 -0.42 0.00 -0.44 0.00 0.00 54.58 50.92 1f6u n ASN 27 Cb 1.86 0.65 -0.03 0.00 -2.53 0.00 0.00 39.78 39.72 1f6u n ASN 27 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 1f6u h ARG 29 N 6.24 0.48 -4.77 0.00 2.43 -1.92 -3.43 114.38 113.41 1f6u h ARG 29 Ca -0.43 -0.14 -0.47 0.00 -0.81 0.00 0.00 59.98 58.13 1f6u h ARG 29 Cb 1.21 -0.05 -0.09 0.00 -0.42 0.00 0.00 29.97 30.63 1f6u h ARG 29 CO 0.80 0.61 1.69 0.00 -1.51 0.00 0.00 179.97 181.55 1f6u n ALA 30 N -2.48 0.30 -0.71 2.80 0.00 -1.26 -4.67 120.51 114.49 1f6u n ALA 30 Ca 0.00 -0.28 -0.08 0.00 0.00 0.00 0.00 53.44 53.08 1f6u n ALA 30 Cb 0.33 -2.17 -0.11 0.00 0.00 0.00 0.00 19.45 17.49 1f6u n ALA 30 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1f6u n PRO 31 N 8.02 1.42 -2.40 0.00 -0.04 -1.26 -4.87 135.00 135.87 1f6u n PRO 31 Ca 0.63 -0.67 -0.43 0.00 -0.04 0.00 0.00 63.50 62.99 1f6u n PRO 31 Cb 0.03 -1.80 -0.02 0.00 -0.04 0.00 0.00 33.50 31.67 1f6u n PRO 31 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1f6u s ARG 32 N 1.41 4.09 0.01 0.54 0.52 -1.26 -4.92 118.95 119.35 1f6u s ARG 32 Ca 0.45 1.52 -0.25 0.00 -0.52 0.00 0.00 55.73 56.93 1f6u s ARG 32 Cb 0.22 -3.82 -0.17 0.00 0.52 0.00 0.00 34.95 31.69 1f6u s ARG 32 CO 0.00 -0.89 1.28 1.57 0.02 0.00 0.00 175.30 177.29 1f6u h LYS 33 N 8.75 -0.34 -0.53 3.54 2.10 -2.02 -3.45 116.57 124.61 1f6u h LYS 33 Ca -0.27 0.02 0.22 0.00 -2.00 0.00 0.00 60.65 58.62 1f6u h LYS 33 Cb 1.10 0.08 -0.23 0.00 -0.90 0.00 0.00 32.23 32.28 1f6u h LYS 33 CO 0.99 -0.03 0.25 0.15 -2.00 0.00 0.00 179.45 178.81 1f6u s LYS 34 N -4.77 0.20 -0.03 0.07 1.02 -1.26 -5.13 119.74 109.84 1f6u s LYS 34 Ca -0.14 0.43 -0.30 0.00 0.02 0.00 0.00 55.97 55.98 1f6u s LYS 34 Cb 0.02 0.25 0.07 0.00 -0.52 0.00 0.00 37.83 37.66 1f6u s LYS 34 CO 0.57 -0.13 0.69 0.20 -0.92 0.00 0.00 175.35 175.76 1f6u s GLY 35 N 2.59 -0.56 -0.51 -3.33 0.00 -1.10 -1.50 107.32 102.90 1f6u s GLY 35 Ca -0.01 1.26 -0.28 0.00 0.00 0.00 0.00 44.72 45.69 1f6u s GLY 35 CO -0.14 0.86 1.33 0.00 0.00 0.00 0.00 173.10 175.15 1f6u n TRP 37 N 8.93 0.69 -0.11 0.00 2.14 -1.26 -0.59 117.44 127.23 1f6u n TRP 37 Ca 0.13 -0.28 -0.14 0.00 2.07 0.00 0.00 57.50 59.28 1f6u n TRP 37 Cb 0.49 -0.13 -0.12 0.00 -0.81 0.00 0.00 31.31 30.74 1f6u n TRP 37 CO 0.00 0.00 0.00 1.17 2.07 0.00 0.00 177.69 180.93 1f6u n LYS 38 N 0.42 0.72 -0.07 -2.67 4.81 -1.26 -4.71 118.16 115.41 1f6u n LYS 38 Ca 0.12 0.09 -0.11 0.00 -0.87 0.00 0.00 58.31 57.54 1f6u n LYS 38 Cb 0.47 -1.47 -0.06 0.00 0.02 0.00 0.00 35.03 33.99 1f6u n LYS 38 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1f6u n GLY 40 N 2.65 1.93 3.16 0.00 0.00 0.24 -5.11 105.19 108.06 1f6u n GLY 40 Ca -0.26 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.42 1f6u n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1f6u s LYS 41 N -0.36 2.85 0.63 1.61 1.02 -1.03 -4.94 119.74 119.50 1f6u s LYS 41 Ca 0.00 -0.95 -0.15 0.00 0.02 0.00 0.00 55.97 54.90 1f6u s LYS 41 Cb 0.00 -2.81 -0.02 0.00 -0.52 0.00 0.00 37.83 34.48 1f6u s LYS 41 CO 0.00 -0.33 1.06 -1.83 -0.92 0.00 0.00 175.35 173.33 1f6u s GLU 42 N 1.29 3.15 0.00 1.68 -1.05 -1.26 -0.42 118.70 122.09 1f6u s GLU 42 Ca 0.01 1.18 0.00 0.00 -0.15 0.00 0.00 54.97 56.01 1f6u s GLU 42 Cb -0.16 -2.01 0.00 0.00 -0.44 0.00 0.00 34.13 31.52 1f6u s GLU 42 CO -0.08 -0.94 0.00 0.41 0.95 0.00 0.00 175.26 175.60 1f6u n GLY 43 N -1.12 1.71 2.22 -3.83 0.00 -0.56 -4.81 105.19 98.79 1f6u n GLY 43 Ca 0.09 -0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.94 1f6u n GLY 43 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 1f6u n HIS 44 N 0.00 0.05 -4.35 1.61 1.44 -1.25 -4.84 115.22 107.88 1f6u n HIS 44 Ca 0.00 -1.75 -0.18 0.00 -2.01 0.00 0.00 57.72 53.79 1f6u n HIS 44 Cb 0.00 0.01 -0.10 0.00 0.12 0.00 0.00 29.99 30.01 1f6u n HIS 44 CO 0.00 0.00 0.00 1.14 -2.81 0.00 0.00 176.34 174.67 1f6u s GLN 45 N -3.03 1.44 0.15 -1.40 -2.07 -1.26 0.20 119.66 113.70 1f6u s GLN 45 Ca 0.14 -1.78 -0.20 0.00 -1.82 0.00 0.00 55.36 51.71 1f6u s GLN 45 Cb 0.01 -0.46 0.03 0.00 -1.09 0.00 0.00 33.01 31.50 1f6u s GLN 45 CO 0.10 -0.23 1.67 1.98 -1.32 0.00 0.00 175.29 177.48 1f6u h MET 46 N 2.35 -0.10 0.00 9.60 1.85 -1.91 0.55 114.93 127.27 1f6u h MET 46 Ca -0.39 0.01 0.00 0.00 -0.61 0.00 0.00 59.70 58.71 1f6u h MET 46 Cb 1.24 0.02 0.00 0.00 0.43 0.00 0.00 31.60 33.29 1f6u h MET 46 CO 0.64 -0.07 0.20 -0.22 -0.40 0.00 0.00 176.91 177.06 1f6u h LYS 47 N -0.10 0.00 -0.49 0.39 1.63 -1.99 0.39 116.57 116.39 1f6u h LYS 47 Ca 0.14 0.00 -0.35 0.00 -0.85 0.00 0.00 60.65 59.58 1f6u h LYS 47 Cb 0.31 0.00 -0.34 0.00 -0.60 0.00 0.00 32.23 31.60 1f6u h LYS 47 CO -0.32 0.00 -0.84 -3.47 -3.45 0.00 0.00 179.45 171.37 1f6u n ASP 48 N -2.65 3.34 -4.81 4.20 2.03 0.16 -5.06 116.55 113.75 1f6u n ASP 48 Ca -0.02 -3.29 -0.34 0.00 0.52 0.00 0.00 54.79 51.66 1f6u n ASP 48 Cb 0.25 -0.40 -0.07 0.00 -0.72 0.00 0.00 41.12 40.18 1f6u n ASP 48 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1f6u n THR 50 N -0.36 0.03 -3.19 0.00 5.66 -1.26 -4.90 114.28 110.26 1f6u n THR 50 Ca 0.06 -0.98 -0.19 0.00 -3.05 0.00 0.00 64.05 59.89 1f6u n THR 50 Cb 0.53 0.96 -0.03 0.00 -1.55 0.00 0.00 70.33 70.24 1f6u n THR 50 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 175.07 173.23 1f6u n GLU 51 N 0.46 0.99 -4.06 1.09 2.13 -1.26 -5.10 120.64 114.90 1f6u n GLU 51 Ca 0.06 -3.40 -0.10 0.00 0.66 0.00 0.00 57.16 54.38 1f6u n GLU 51 Cb 1.12 -1.68 -0.08 0.00 0.27 0.00 0.00 31.44 31.08 1f6u n GLU 51 CO 0.00 0.00 0.00 -0.98 -0.41 0.00 0.00 177.13 175.74 1f6u s ARG 52 N -2.35 1.26 -0.09 5.31 1.70 -1.26 -4.96 118.95 118.56 1f6u s ARG 52 Ca 0.40 -1.35 -0.17 0.00 -0.47 0.00 0.00 55.73 54.14 1f6u s ARG 52 Cb 0.33 0.36 -0.05 0.00 -0.57 0.00 0.00 34.95 35.03 1f6u s ARG 52 CO -0.08 -0.46 0.45 -0.65 -1.08 0.00 0.00 175.30 173.48 1f6u s GLN 53 N -4.04 4.24 -0.43 3.89 -0.21 -1.26 -5.03 119.66 116.81 1f6u s GLN 53 Ca 0.25 0.42 -0.26 0.00 0.02 0.00 0.00 55.36 55.80 1f6u s GLN 53 Cb 0.04 -3.38 0.02 0.00 1.00 0.00 0.00 33.01 30.69 1f6u s GLN 53 CO 0.06 0.30 0.93 0.00 -2.12 0.00 0.00 175.29 174.46 1f6u s ALA 54 N 0.18 3.29 0.00 6.09 0.00 -1.26 -5.26 121.76 124.80 1f6u s ALA 54 Ca 0.25 -0.67 0.00 0.00 0.00 0.00 0.00 51.96 51.54 1f6u s ALA 54 Cb -0.15 -3.61 0.00 0.00 0.00 0.00 0.00 23.12 19.36 1f6u s ALA 54 CO 0.11 -1.90 0.05 -1.71 0.00 0.00 0.00 175.76 172.31