#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kfr s GLN 2 N 0.00 2.39 -0.24 -0.52 0.74 -1.26 -5.11 119.66 115.66 3kfr s GLN 2 Ca 0.00 -1.25 -0.05 0.00 0.05 0.00 0.00 55.36 54.11 3kfr s GLN 2 Cb 0.00 -2.86 -0.01 0.00 1.10 0.00 0.00 33.01 31.24 3kfr s GLN 2 CO 0.00 -0.51 -0.00 0.42 -0.55 0.00 0.00 175.29 174.65 3kfr s ILE 3 N 1.15 3.63 0.87 -2.34 1.01 -1.26 -5.10 121.20 119.16 3kfr s ILE 3 Ca -0.06 -0.48 -0.13 0.00 0.00 0.00 0.00 60.65 59.98 3kfr s ILE 3 Cb -0.19 -2.71 0.12 0.00 0.01 0.00 0.00 42.46 39.69 3kfr s ILE 3 CO -0.06 0.34 1.22 0.42 0.00 0.00 0.00 174.94 176.86 3kfr s THR 4 N 1.50 1.99 -0.14 2.92 -4.23 -1.26 -5.02 115.64 111.41 3kfr s THR 4 Ca 0.05 0.00 0.16 0.00 -1.18 0.00 0.00 61.69 60.72 3kfr s THR 4 Cb -0.15 -2.97 0.31 0.00 1.34 0.00 0.00 72.50 71.02 3kfr s THR 4 CO -0.01 0.00 1.16 0.18 -0.54 0.00 0.00 174.62 175.41 3kfr n LEU 5 N -3.50 2.22 0.07 4.79 4.77 -1.26 -4.66 117.00 119.43 3kfr n LEU 5 Ca 0.10 -3.11 0.00 0.00 -0.03 0.00 0.00 56.01 52.97 3kfr n LEU 5 Cb 0.60 -0.41 0.31 0.00 -2.33 0.00 0.00 43.42 41.59 3kfr n LEU 5 CO 0.54 0.85 0.84 -0.50 -1.33 0.00 0.00 177.39 177.78 3kfr h TRP 6 N 0.29 0.37 -1.43 -1.77 4.06 -2.06 -3.43 115.95 111.99 3kfr h TRP 6 Ca -0.01 -0.06 -0.63 0.00 2.06 0.00 0.00 58.89 60.26 3kfr h TRP 6 Cb 1.06 -0.10 -0.13 0.00 -1.00 0.00 0.00 29.16 28.99 3kfr h TRP 6 CO 0.21 0.50 -0.58 -1.59 -3.56 0.00 0.00 178.44 173.43 3kfr s LYS 7 N -4.65 2.00 0.33 0.49 -2.85 -1.26 -5.11 119.74 108.69 3kfr s LYS 7 Ca -0.06 -2.17 -0.29 0.00 -1.00 0.00 0.00 55.97 52.45 3kfr s LYS 7 Cb 0.15 -1.54 -0.11 0.00 -2.06 0.00 0.00 37.83 34.27 3kfr s LYS 7 CO 0.76 -0.15 1.48 1.03 0.10 0.00 0.00 175.35 178.57 3kfr s ARG 8 N -3.77 4.17 -1.44 1.78 0.52 -1.26 -4.86 118.95 114.10 3kfr s ARG 8 Ca 0.27 2.49 -0.13 0.00 -0.52 0.00 0.00 55.73 57.84 3kfr s ARG 8 Cb 0.08 -3.01 0.06 0.00 0.52 0.00 0.00 34.95 32.59 3kfr s ARG 8 CO 0.14 -0.49 2.18 -0.35 0.02 0.00 0.00 175.30 176.80 3kfr n PRO 9 N 1.17 2.95 -2.95 3.54 -0.04 -1.26 -4.93 135.00 133.49 3kfr n PRO 9 Ca 0.03 -2.72 -0.40 0.00 -0.04 0.00 0.00 63.50 60.37 3kfr n PRO 9 Cb 0.39 -3.24 -0.05 0.00 -0.04 0.00 0.00 33.50 30.56 3kfr n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kfr s LEU 10 N 1.89 4.51 0.14 1.53 1.43 -1.26 -1.07 118.68 125.86 3kfr s LEU 10 Ca 0.46 1.57 0.02 0.00 -1.03 0.00 0.00 54.13 55.16 3kfr s LEU 10 Cb 0.13 -3.31 -0.04 0.00 0.03 0.00 0.00 46.19 43.00 3kfr s LEU 10 CO -0.08 0.08 -0.04 0.68 0.23 0.00 0.00 176.35 177.22 3kfr s VAL 11 N -0.48 0.77 0.18 -1.59 -7.23 0.26 -4.92 120.40 107.40 3kfr s VAL 11 Ca 0.39 -1.98 -0.30 0.00 -1.81 0.00 0.00 61.98 58.28 3kfr s VAL 11 Cb -0.22 -1.93 -0.08 0.00 0.56 0.00 0.00 36.38 34.71 3kfr s VAL 11 CO 0.25 -0.65 1.16 -0.89 -0.31 0.00 0.00 175.10 174.66 3kfr s THR 12 N -3.59 3.68 0.20 5.32 2.01 -1.26 -0.99 115.64 121.01 3kfr s THR 12 Ca 0.19 1.42 0.07 0.00 0.31 0.00 0.00 61.69 63.68 3kfr s THR 12 Cb 0.05 -3.91 -0.05 0.00 0.01 0.00 0.00 72.50 68.61 3kfr s THR 12 CO 0.00 0.23 -0.14 0.27 -0.69 0.00 0.00 174.62 174.30 3kfr s ILE 13 N -0.09 1.66 -0.07 1.82 -4.36 -0.15 -1.60 121.20 118.42 3kfr s ILE 13 Ca 0.52 -2.19 0.01 0.00 -0.26 0.00 0.00 60.65 58.73 3kfr s ILE 13 Cb -0.31 -2.02 0.02 0.00 1.25 0.00 0.00 42.46 41.40 3kfr s ILE 13 CO 0.36 -0.61 -0.07 -0.75 0.24 0.00 0.00 174.94 174.10 3kfr s LYS 14 N -3.65 1.23 -0.05 0.37 2.20 0.12 -0.72 119.74 119.24 3kfr s LYS 14 Ca 0.22 -0.21 -0.02 0.00 -0.36 0.00 0.00 55.97 55.60 3kfr s LYS 14 Cb -0.00 -1.19 0.04 0.00 -1.51 0.00 0.00 37.83 35.16 3kfr s LYS 14 CO 0.06 -0.11 0.09 -1.50 -0.36 0.00 0.00 175.35 173.52 3kfr s ILE 15 N 1.12 -0.11 -1.49 5.43 2.07 -0.50 -1.20 121.20 126.52 3kfr s ILE 15 Ca -0.07 0.31 -0.06 0.00 -1.41 0.00 0.00 60.65 59.42 3kfr s ILE 15 Cb -0.14 -0.17 0.05 0.00 0.13 0.00 0.00 42.46 42.32 3kfr s ILE 15 CO -0.01 0.13 0.58 0.61 -1.91 0.00 0.00 174.94 174.34 3kfr n GLY 16 N 4.78 -0.31 2.37 1.50 0.00 -1.26 -1.15 105.19 111.12 3kfr n GLY 16 Ca -0.15 0.15 -0.07 0.00 0.00 0.00 0.00 46.02 45.95 3kfr n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kfr n GLY 17 N -1.79 0.89 3.18 -0.02 0.00 -1.26 -5.00 105.19 101.19 3kfr n GLY 17 Ca -0.18 -0.37 -0.33 0.00 0.00 0.00 0.00 46.02 45.15 3kfr n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kfr s GLN 18 N -2.28 3.05 0.02 1.61 -0.21 -0.30 -5.10 119.66 116.45 3kfr s GLN 18 Ca 0.00 -0.83 -0.28 0.00 0.02 0.00 0.00 55.36 54.26 3kfr s GLN 18 Cb 0.00 -2.48 -0.04 0.00 1.00 0.00 0.00 33.01 31.49 3kfr s GLN 18 CO 0.00 -0.03 0.91 -0.51 -2.12 0.00 0.00 175.29 173.54 3kfr s LEU 19 N 0.87 4.40 0.39 2.90 1.43 -1.26 -1.41 118.68 126.00 3kfr s LEU 19 Ca -0.05 1.60 0.05 0.00 -1.03 0.00 0.00 54.13 54.69 3kfr s LEU 19 Cb -0.15 -3.47 -0.02 0.00 0.03 0.00 0.00 46.19 42.58 3kfr s LEU 19 CO -0.03 -0.16 0.18 -0.54 0.23 0.00 0.00 176.35 176.03 3kfr s LYS 20 N 0.62 1.89 0.07 1.70 1.02 0.10 -4.99 119.74 120.15 3kfr s LYS 20 Ca 0.47 -2.14 0.06 0.00 0.02 0.00 0.00 55.97 54.38 3kfr s LYS 20 Cb -0.21 -0.27 -0.03 0.00 -0.52 0.00 0.00 37.83 36.80 3kfr s LYS 20 CO 0.26 -0.55 -0.16 -1.83 -0.92 0.00 0.00 175.35 172.15 3kfr s GLU 21 N -3.61 0.96 0.06 1.68 -1.05 -1.26 -0.97 118.70 114.50 3kfr s GLU 21 Ca 0.29 -0.98 -0.13 0.00 -0.15 0.00 0.00 54.97 54.01 3kfr s GLU 21 Cb 0.02 -1.04 0.02 0.00 -0.44 0.00 0.00 34.13 32.68 3kfr s GLU 21 CO 0.19 0.24 0.28 0.00 0.95 0.00 0.00 175.26 176.92 3kfr s ALA 22 N -1.14 -0.59 -0.19 -0.84 0.00 -0.16 -4.48 121.76 114.35 3kfr s ALA 22 Ca 0.02 -0.14 -0.17 0.00 0.00 0.00 0.00 51.96 51.66 3kfr s ALA 22 Cb -0.10 0.38 -0.04 0.00 0.00 0.00 0.00 23.12 23.37 3kfr s ALA 22 CO 0.03 -0.45 0.47 -1.17 0.00 0.00 0.00 175.76 174.64 3kfr s LEU 23 N -2.28 4.16 -0.45 0.00 2.96 0.67 -0.58 118.68 123.16 3kfr s LEU 23 Ca -0.02 0.62 -0.28 0.00 -0.22 0.00 0.00 54.13 54.22 3kfr s LEU 23 Cb 0.00 -2.63 0.01 0.00 0.50 0.00 0.00 46.19 44.08 3kfr s LEU 23 CO -0.06 -0.13 1.43 -0.76 -1.32 0.00 0.00 176.35 175.51 3kfr s LEU 24 N 1.44 3.53 -0.35 -0.68 1.43 -0.23 -0.41 118.68 123.41 3kfr s LEU 24 Ca 0.22 0.68 0.03 0.00 -1.03 0.00 0.00 54.13 54.03 3kfr s LEU 24 Cb -0.15 -3.40 0.10 0.00 0.03 0.00 0.00 46.19 42.77 3kfr s LEU 24 CO 0.09 -1.53 0.08 -0.62 0.23 0.00 0.00 176.35 174.60 3kfr s ASP 25 N 4.17 4.55 0.20 2.29 -1.08 -0.13 -4.79 116.67 121.88 3kfr s ASP 25 Ca 0.59 -2.10 0.23 0.00 -0.52 0.00 0.00 52.55 50.75 3kfr s ASP 25 Cb -0.13 -1.44 0.91 0.00 -1.46 0.00 0.00 42.92 40.80 3kfr s ASP 25 CO 0.31 -0.38 1.69 0.35 0.52 0.00 0.00 175.17 177.66 3kfr n THR 26 N 4.30 0.78 0.75 1.71 -2.24 -1.26 -2.15 114.28 116.17 3kfr n THR 26 Ca 0.03 0.14 0.09 0.00 -2.27 0.00 0.00 64.05 62.04 3kfr n THR 26 Cb 0.41 -1.01 0.27 0.00 -2.10 0.00 0.00 70.33 67.90 3kfr n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kfr n GLY 27 N 0.28 0.93 3.38 3.38 0.00 -1.26 -4.84 105.19 107.06 3kfr n GLY 27 Ca 0.03 -0.51 -0.34 0.00 0.00 0.00 0.00 46.02 45.20 3kfr n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfr s ALA 28 N -1.55 2.84 0.21 4.61 0.00 -0.91 -4.98 121.76 121.99 3kfr s ALA 28 Ca 0.32 -1.02 -0.05 0.00 0.00 0.00 0.00 51.96 51.22 3kfr s ALA 28 Cb 0.18 -1.59 0.18 0.00 0.00 0.00 0.00 23.12 21.89 3kfr s ALA 28 CO 0.24 -0.13 1.63 -0.44 0.00 0.00 0.00 175.76 177.07 3kfr h ASP 29 N 7.47 0.80 -2.32 0.00 3.32 -1.88 0.70 116.42 124.51 3kfr h ASP 29 Ca -0.35 -0.28 -0.57 0.00 0.02 0.00 0.00 57.03 55.84 3kfr h ASP 29 Cb 1.18 -0.22 -0.14 0.00 0.22 0.00 0.00 39.33 40.37 3kfr h ASP 29 CO 0.60 0.99 -0.69 -1.81 -1.72 0.00 0.00 179.24 176.61 3kfr s ASP 30 N -6.74 3.37 -0.21 6.45 1.01 -1.26 -2.71 116.67 116.58 3kfr s ASP 30 Ca -0.09 -1.17 -0.10 0.00 0.71 0.00 0.00 52.55 51.89 3kfr s ASP 30 Cb 0.13 -0.28 -0.05 0.00 1.01 0.00 0.00 42.92 43.73 3kfr s ASP 30 CO 0.84 -0.22 0.14 -0.89 0.21 0.00 0.00 175.17 175.24 3kfr s THR 31 N -2.74 5.39 -0.08 -1.27 2.01 -1.26 -3.30 115.64 114.39 3kfr s THR 31 Ca 0.31 0.19 0.00 0.00 0.31 0.00 0.00 61.69 62.50 3kfr s THR 31 Cb 0.02 -3.47 0.02 0.00 0.01 0.00 0.00 72.50 69.08 3kfr s THR 31 CO 0.15 0.42 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.74 3kfr s VAL 32 N 0.53 0.78 0.20 3.82 1.01 -0.33 -0.51 120.40 125.90 3kfr s VAL 32 Ca 0.08 -0.20 0.09 0.00 0.00 0.00 0.00 61.98 61.95 3kfr s VAL 32 Cb -0.12 -0.81 -0.04 0.00 0.00 0.00 0.00 36.38 35.41 3kfr s VAL 32 CO -0.00 0.31 -0.08 -0.76 0.00 0.00 0.00 175.10 174.56 3kfr s LEU 33 N 1.36 2.99 0.21 3.92 1.43 0.77 -0.35 118.68 129.01 3kfr s LEU 33 Ca -0.03 -0.61 0.06 0.00 -1.03 0.00 0.00 54.13 52.53 3kfr s LEU 33 Cb -0.14 -1.64 0.13 0.00 0.03 0.00 0.00 46.19 44.57 3kfr s LEU 33 CO -0.03 0.08 1.47 -0.33 0.23 0.00 0.00 176.35 177.78 3kfr h GLU 34 N 2.73 0.10 -2.72 1.70 5.08 -1.81 -1.28 114.58 118.37 3kfr h GLU 34 Ca -0.46 -0.09 0.04 0.00 -1.00 0.00 0.00 59.36 57.85 3kfr h GLU 34 Cb 1.21 0.02 -0.13 0.00 0.50 0.00 0.00 28.75 30.36 3kfr h GLU 34 CO 0.55 0.81 0.32 -1.83 -1.00 0.00 0.00 179.01 177.87 3kfr s GLU 35 N -3.36 1.15 0.00 2.33 4.04 -1.26 -4.55 118.70 117.05 3kfr s GLU 35 Ca -0.02 -0.45 0.00 0.00 0.04 0.00 0.00 54.97 54.54 3kfr s GLU 35 Cb 0.11 0.51 0.00 0.00 0.02 0.00 0.00 34.13 34.77 3kfr s GLU 35 CO 0.80 -0.51 0.00 -1.33 -1.84 0.00 0.00 175.26 172.38 3kfr n MET 36 N -0.34 0.00 -2.44 -4.83 2.81 -1.26 -5.04 117.12 106.03 3kfr n MET 36 Ca -0.13 0.00 -0.23 0.00 -1.81 0.00 0.00 57.70 55.54 3kfr n MET 36 Cb 0.63 0.00 0.01 0.00 -0.71 0.00 0.00 33.22 33.15 3kfr n MET 36 CO 0.00 0.00 0.00 0.09 1.51 0.00 0.00 175.97 177.57 3kfr n ASN 37 N -0.58 4.13 -4.68 7.83 3.02 -1.26 -5.10 115.26 118.63 3kfr n ASN 37 Ca 0.00 -3.50 -0.45 0.00 -0.03 0.00 0.00 54.58 50.60 3kfr n ASN 37 Cb 0.00 -0.45 -0.03 0.00 -0.61 0.00 0.00 39.78 38.69 3kfr n ASN 37 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 3kfr n LEU 38 N -0.47 3.29 -4.02 3.41 4.32 -1.26 -4.61 117.00 117.67 3kfr n LEU 38 Ca 0.34 1.12 -0.01 0.00 -0.02 0.00 0.00 56.01 57.45 3kfr n LEU 38 Cb 0.75 -1.45 -0.00 0.00 -1.62 0.00 0.00 43.42 41.09 3kfr n LEU 38 CO 0.32 -0.32 0.97 -2.65 -1.22 0.00 0.00 177.39 174.50 3kfr n PRO 39 N 2.57 0.00 0.00 3.23 -0.02 -1.26 -4.62 135.00 134.90 3kfr n PRO 39 Ca 0.13 -0.07 0.00 0.00 -2.02 0.00 0.00 63.50 61.54 3kfr n PRO 39 Cb 0.31 -1.11 0.00 0.00 -0.02 0.00 0.00 33.50 32.68 3kfr n PRO 39 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kfr n GLY 40 N 4.50 1.43 3.77 -1.23 0.00 -1.26 -4.90 105.19 107.51 3kfr n GLY 40 Ca 0.02 0.13 -0.36 0.00 0.00 0.00 0.00 46.02 45.81 3kfr n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kfr s ARG 41 N 0.00 3.55 0.10 1.61 0.52 -1.26 -5.07 118.95 118.41 3kfr s ARG 41 Ca 0.00 1.65 -0.02 0.00 -0.52 0.00 0.00 55.73 56.84 3kfr s ARG 41 Cb 0.00 -2.17 -0.03 0.00 0.52 0.00 0.00 34.95 33.27 3kfr s ARG 41 CO 0.00 -0.69 0.06 1.67 0.02 0.00 0.00 175.30 176.36 3kfr s TRP 42 N -1.70 0.65 -0.05 -0.53 1.48 -1.26 -4.85 118.94 112.68 3kfr s TRP 42 Ca 0.69 -1.08 0.05 0.00 -1.06 0.00 0.00 56.10 54.69 3kfr s TRP 42 Cb -0.25 -0.38 -0.02 0.00 -1.16 0.00 0.00 33.47 31.66 3kfr s TRP 42 CO 0.29 -0.50 -0.19 0.21 -4.06 0.00 0.00 176.95 172.70 3kfr s LYS 43 N -3.98 2.44 0.52 3.25 2.20 -0.68 -4.89 119.74 118.59 3kfr s LYS 43 Ca 0.16 -0.80 -0.19 0.00 -0.36 0.00 0.00 55.97 54.78 3kfr s LYS 43 Cb 0.07 -2.26 -0.07 0.00 -1.51 0.00 0.00 37.83 34.07 3kfr s LYS 43 CO -0.03 0.55 1.07 -1.25 -0.36 0.00 0.00 175.35 175.32 3kfr s PRO 44 N -0.55 3.57 -0.07 4.03 0.04 -1.26 -0.06 135.00 140.69 3kfr s PRO 44 Ca 0.08 1.42 -0.16 0.00 0.04 0.00 0.00 61.00 62.37 3kfr s PRO 44 Cb -0.11 -2.05 0.04 0.00 0.04 0.00 0.00 34.50 32.41 3kfr s PRO 44 CO 0.01 -0.64 0.39 0.21 0.04 0.00 0.00 177.00 177.02 3kfr s LYS 45 N -3.38 0.64 -0.11 4.56 2.20 -0.65 -4.84 119.74 118.16 3kfr s LYS 45 Ca 0.69 0.16 -0.08 0.00 -0.36 0.00 0.00 55.97 56.38 3kfr s LYS 45 Cb -0.19 0.30 -0.04 0.00 -1.51 0.00 0.00 37.83 36.39 3kfr s LYS 45 CO 0.25 -0.15 0.17 -1.64 -0.36 0.00 0.00 175.35 173.62 3kfr s MET 46 N -0.70 3.51 0.13 4.03 -1.94 -1.26 -0.44 119.30 122.62 3kfr s MET 46 Ca -0.08 -0.07 0.04 0.00 -1.71 0.00 0.00 55.69 53.87 3kfr s MET 46 Cb -0.04 -3.20 -0.04 0.00 2.01 0.00 0.00 34.83 33.56 3kfr s MET 46 CO 0.03 0.76 -0.10 0.96 -0.01 0.00 0.00 175.02 176.66 3kfr s ILE 47 N -1.00 1.09 0.19 2.53 -4.36 -0.47 -4.98 121.20 114.20 3kfr s ILE 47 Ca 0.16 -1.89 0.09 0.00 -0.26 0.00 0.00 60.65 58.76 3kfr s ILE 47 Cb -0.12 -1.65 -0.04 0.00 1.25 0.00 0.00 42.46 41.89 3kfr s ILE 47 CO 0.05 -0.66 -0.19 -0.83 0.24 0.00 0.00 174.94 173.55 3kfr s GLY 48 N -2.86 1.52 0.00 6.27 0.00 -1.26 -0.84 107.32 110.15 3kfr s GLY 48 Ca 0.12 -1.60 0.00 0.00 0.00 0.00 0.00 44.72 43.24 3kfr s GLY 48 CO 0.00 -1.66 0.00 0.61 0.00 0.00 0.00 173.10 172.05 3kfr n GLY 49 N 0.02 3.70 0.32 0.20 0.00 -0.21 -5.00 105.19 104.22 3kfr n GLY 49 Ca -0.11 -1.20 0.03 0.00 0.00 0.00 0.00 46.02 44.75 3kfr n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3kfr h ILE 50 N 0.40 1.12 0.00 -0.61 2.10 -2.03 -2.92 117.51 115.57 3kfr h ILE 50 Ca 0.00 -0.23 0.00 0.00 1.08 0.00 0.00 64.86 65.71 3kfr h ILE 50 Cb 0.00 0.39 0.00 0.00 -1.09 0.00 0.00 36.82 36.12 3kfr h ILE 50 CO 0.00 0.12 -0.53 0.61 -1.08 0.00 0.00 178.15 177.27 3kfr n GLY 51 N -1.46 -1.24 0.00 8.18 0.00 -1.26 -5.06 105.19 104.35 3kfr n GLY 51 Ca 0.05 -0.36 0.00 0.00 0.00 0.00 0.00 46.02 45.71 3kfr n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kfr n GLY 52 N 1.50 0.86 3.40 -0.02 0.00 -1.10 -5.13 105.19 104.70 3kfr n GLY 52 Ca 0.05 -1.76 -0.30 0.00 0.00 0.00 0.00 46.02 44.01 3kfr n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kfr s PHE 53 N -3.35 2.39 0.03 1.61 0.40 -1.26 -1.05 117.98 116.75 3kfr s PHE 53 Ca 0.00 -0.36 0.02 0.00 -0.60 0.00 0.00 56.93 56.00 3kfr s PHE 53 Cb 0.00 -1.35 -0.02 0.00 0.51 0.00 0.00 43.02 42.17 3kfr s PHE 53 CO 0.00 0.26 -0.08 0.96 0.70 0.00 0.00 175.22 177.06 3kfr s ILE 54 N -0.96 0.55 0.06 0.64 -4.36 -0.02 -4.99 121.20 112.11 3kfr s ILE 54 Ca 0.14 -0.84 -0.22 0.00 -0.26 0.00 0.00 60.65 59.46 3kfr s ILE 54 Cb -0.10 -0.57 -0.06 0.00 1.25 0.00 0.00 42.46 42.98 3kfr s ILE 54 CO 0.05 -0.22 0.67 -0.75 0.24 0.00 0.00 174.94 174.94 3kfr s LYS 55 N -1.15 4.39 0.29 0.37 2.20 -1.26 -1.37 119.74 123.21 3kfr s LYS 55 Ca -0.06 0.91 0.02 0.00 -0.36 0.00 0.00 55.97 56.48 3kfr s LYS 55 Cb -0.08 -3.31 -0.05 0.00 -1.51 0.00 0.00 37.83 32.88 3kfr s LYS 55 CO 0.00 0.44 0.09 0.14 -0.36 0.00 0.00 175.35 175.66 3kfr s VAL 56 N -0.52 0.77 -0.27 4.02 -7.23 0.41 -4.68 120.40 112.89 3kfr s VAL 56 Ca 0.34 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.44 3kfr s VAL 56 Cb -0.20 -2.67 -0.00 0.00 0.56 0.00 0.00 36.38 34.06 3kfr s VAL 56 CO 0.21 0.00 0.06 -0.13 -0.31 0.00 0.00 175.10 174.93 3kfr s ARG 57 N -3.96 3.28 -0.19 4.82 0.52 0.17 -1.64 118.95 121.95 3kfr s ARG 57 Ca 0.37 -0.73 -0.16 0.00 -0.52 0.00 0.00 55.73 54.69 3kfr s ARG 57 Cb 0.08 -3.32 -0.04 0.00 0.52 0.00 0.00 34.95 32.19 3kfr s ARG 57 CO 0.15 -0.35 0.39 -1.14 0.02 0.00 0.00 175.30 174.37 3kfr s GLN 58 N 1.53 4.20 -0.10 3.54 0.74 0.91 -0.38 119.66 130.10 3kfr s GLN 58 Ca 0.04 0.20 0.04 0.00 0.05 0.00 0.00 55.36 55.69 3kfr s GLN 58 Cb -0.16 -3.52 -0.00 0.00 1.10 0.00 0.00 33.01 30.43 3kfr s GLN 58 CO 0.02 0.01 -0.24 0.71 -0.55 0.00 0.00 175.29 175.25 3kfr s TYR 59 N 1.15 2.56 0.26 1.67 1.51 -0.20 -1.69 117.35 122.61 3kfr s TYR 59 Ca 0.19 -0.99 0.05 0.00 -1.01 0.00 0.00 57.07 55.31 3kfr s TYR 59 Cb -0.15 -1.71 -0.03 0.00 -0.11 0.00 0.00 41.96 39.97 3kfr s TYR 59 CO 0.08 -0.39 0.38 -0.51 -1.11 0.00 0.00 175.55 174.00 3kfr s ASP 60 N 0.29 6.23 -1.37 2.29 1.01 -1.26 -0.83 116.67 123.02 3kfr s ASP 60 Ca -0.17 0.01 -0.09 0.00 0.71 0.00 0.00 52.55 53.01 3kfr s ASP 60 Cb -0.17 -1.71 0.02 0.00 1.01 0.00 0.00 42.92 42.07 3kfr s ASP 60 CO 0.08 -0.15 1.12 0.00 0.21 0.00 0.00 175.17 176.43 3kfr n GLN 61 N -1.46 -7.36 -3.23 8.23 6.02 -1.18 -4.91 117.38 113.49 3kfr n GLN 61 Ca -0.07 0.79 -0.38 0.00 -0.01 0.00 0.00 57.00 57.32 3kfr n GLN 61 Cb 0.57 -5.80 -0.06 0.00 1.02 0.00 0.00 30.24 25.98 3kfr n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3kfr s ILE 62 N -3.33 5.12 -0.13 5.09 -1.09 0.01 -4.78 121.20 122.09 3kfr s ILE 62 Ca 0.53 1.12 -0.23 0.00 -2.23 0.00 0.00 60.65 59.83 3kfr s ILE 62 Cb -0.24 -3.89 -0.03 0.00 -1.58 0.00 0.00 42.46 36.72 3kfr s ILE 62 CO 0.75 0.32 0.72 -0.76 -1.23 0.00 0.00 174.94 174.74 3kfr s LEU 63 N 0.56 4.24 0.01 2.97 1.02 -1.26 -1.57 118.68 124.65 3kfr s LEU 63 Ca 0.30 1.10 0.01 0.00 0.02 0.00 0.00 54.13 55.55 3kfr s LEU 63 Cb -0.16 -3.08 -0.01 0.00 0.02 0.00 0.00 46.19 42.96 3kfr s LEU 63 CO 0.13 -0.23 -0.03 -0.51 0.02 0.00 0.00 176.35 175.73 3kfr s ILE 64 N 1.44 0.17 -0.13 -0.59 2.07 -0.51 -4.52 121.20 119.13 3kfr s ILE 64 Ca 0.36 -0.49 -0.00 0.00 -1.41 0.00 0.00 60.65 59.10 3kfr s ILE 64 Cb -0.17 -0.23 -0.02 0.00 0.13 0.00 0.00 42.46 42.18 3kfr s ILE 64 CO 0.15 -0.21 -0.12 -1.61 -1.91 0.00 0.00 174.94 171.23 3kfr s GLU 65 N -0.74 3.37 -0.27 3.50 2.02 -0.34 -0.36 118.70 125.88 3kfr s GLU 65 Ca -0.07 -0.67 0.03 0.00 0.02 0.00 0.00 54.97 54.28 3kfr s GLU 65 Cb -0.05 -2.64 0.07 0.00 0.10 0.00 0.00 34.13 31.61 3kfr s GLU 65 CO -0.00 0.23 -0.05 0.42 0.02 0.00 0.00 175.26 175.88 3kfr s ILE 66 N 0.30 2.00 -1.48 -1.63 1.01 0.27 -0.70 121.20 120.96 3kfr s ILE 66 Ca -0.10 -1.69 -0.12 0.00 0.00 0.00 0.00 60.65 58.75 3kfr s ILE 66 Cb -0.16 -2.24 0.07 0.00 0.01 0.00 0.00 42.46 40.15 3kfr s ILE 66 CO 0.05 -0.20 0.90 0.00 0.00 0.00 0.00 174.94 175.69 3kfr n GLY 68 N -1.64 1.84 3.63 0.00 0.00 -1.26 -5.00 105.19 102.77 3kfr n GLY 68 Ca 0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.62 3kfr n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kfr s HIS 69 N -3.46 3.29 0.18 1.61 4.02 -0.17 -5.03 115.29 115.73 3kfr s HIS 69 Ca 0.00 0.96 -0.30 0.00 1.02 0.00 0.00 55.06 56.75 3kfr s HIS 69 Cb 0.00 -2.95 -0.08 0.00 -1.02 0.00 0.00 32.58 28.54 3kfr s HIS 69 CO 0.00 -0.37 1.11 0.15 1.02 0.00 0.00 174.74 176.65 3kfr s LYS 70 N 2.67 4.58 0.06 1.40 1.02 -1.26 -0.57 119.74 127.65 3kfr s LYS 70 Ca 0.30 1.73 -0.01 0.00 0.02 0.00 0.00 55.97 58.01 3kfr s LYS 70 Cb -0.15 -3.28 -0.04 0.00 -0.52 0.00 0.00 37.83 33.84 3kfr s LYS 70 CO 0.08 0.06 -0.01 0.00 -0.92 0.00 0.00 175.35 174.55 3kfr s ALA 71 N -0.20 0.57 -0.02 5.17 0.00 0.52 -4.81 121.76 122.99 3kfr s ALA 71 Ca 0.50 -1.25 -0.00 0.00 0.00 0.00 0.00 51.96 51.20 3kfr s ALA 71 Cb -0.30 0.38 0.03 0.00 0.00 0.00 0.00 23.12 23.23 3kfr s ALA 71 CO 0.35 -0.39 0.03 0.42 0.00 0.00 0.00 175.76 176.17 3kfr s ILE 72 N -3.94 -0.06 0.00 0.00 1.01 -1.26 -1.43 121.20 115.52 3kfr s ILE 72 Ca 0.10 0.23 0.00 0.00 0.00 0.00 0.00 60.65 60.98 3kfr s ILE 72 Cb 0.08 -0.09 0.00 0.00 0.01 0.00 0.00 42.46 42.46 3kfr s ILE 72 CO -0.08 0.10 0.00 0.61 0.00 0.00 0.00 174.94 175.57 3kfr n GLY 73 N 4.26 0.63 3.73 6.18 0.00 -0.61 -4.88 105.19 114.50 3kfr n GLY 73 Ca -0.27 -0.79 -0.41 0.00 0.00 0.00 0.00 46.02 44.55 3kfr n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kfr s THR 74 N -2.12 4.07 -0.07 2.61 2.01 -1.26 -0.81 115.64 120.08 3kfr s THR 74 Ca 0.00 1.72 0.03 0.00 0.31 0.00 0.00 61.69 63.75 3kfr s THR 74 Cb 0.00 -4.10 0.01 0.00 0.01 0.00 0.00 72.50 68.42 3kfr s THR 74 CO 0.00 0.26 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.36 3kfr s VAL 75 N 0.01 1.30 -0.03 3.82 1.01 -0.01 -4.44 120.40 122.06 3kfr s VAL 75 Ca 0.50 -0.59 -0.03 0.00 0.00 0.00 0.00 61.98 61.87 3kfr s VAL 75 Cb -0.28 -1.16 -0.04 0.00 0.00 0.00 0.00 36.38 34.91 3kfr s VAL 75 CO 0.33 0.39 0.14 -0.76 0.00 0.00 0.00 175.10 175.20 3kfr s LEU 76 N 0.51 4.21 -0.19 3.92 1.43 0.33 -1.03 118.68 127.86 3kfr s LEU 76 Ca -0.13 0.31 -0.03 0.00 -1.03 0.00 0.00 54.13 53.24 3kfr s LEU 76 Cb -0.15 -2.39 -0.01 0.00 0.03 0.00 0.00 46.19 43.66 3kfr s LEU 76 CO 0.04 0.30 -0.05 -0.69 0.23 0.00 0.00 176.35 176.18 3kfr s VAL 77 N -1.22 3.45 0.32 -1.59 1.01 0.48 -0.16 120.40 122.69 3kfr s VAL 77 Ca 0.23 -0.48 -0.19 0.00 0.00 0.00 0.00 61.98 61.54 3kfr s VAL 77 Cb -0.12 -2.54 0.04 0.00 0.00 0.00 0.00 36.38 33.76 3kfr s VAL 77 CO 0.14 0.45 0.78 -0.83 0.00 0.00 0.00 175.10 175.64 3kfr s GLY 78 N 1.10 0.13 -1.11 4.51 0.00 -0.48 -0.65 107.32 110.81 3kfr s GLY 78 Ca 0.01 -0.50 -0.18 0.00 0.00 0.00 0.00 44.72 44.05 3kfr s GLY 78 CO -0.00 -0.06 2.04 -1.55 0.00 0.00 0.00 173.10 173.53 3kfr n PRO 79 N -0.51 2.16 -4.51 2.90 -0.04 -1.26 -4.21 135.00 129.54 3kfr n PRO 79 Ca -0.06 -2.27 -0.34 0.00 -0.04 0.00 0.00 63.50 60.79 3kfr n PRO 79 Cb 0.60 -3.15 -0.11 0.00 -0.04 0.00 0.00 33.50 30.80 3kfr n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3kfr s THR 80 N 4.52 3.90 -1.27 0.52 -1.32 -1.26 -5.01 115.64 115.72 3kfr s THR 80 Ca 0.53 -0.39 0.28 0.00 -1.21 0.00 0.00 61.69 60.90 3kfr s THR 80 Cb 0.13 -2.64 0.39 0.00 -1.51 0.00 0.00 72.50 68.88 3kfr s THR 80 CO 0.03 0.58 1.93 -0.81 -2.21 0.00 0.00 174.62 174.13 3kfr n PRO 81 N 2.52 0.25 -3.80 7.08 -0.04 -1.26 -4.59 135.00 135.17 3kfr n PRO 81 Ca -0.18 0.03 -0.13 0.00 -0.04 0.00 0.00 63.50 63.18 3kfr n PRO 81 Cb 0.53 -1.50 -0.14 0.00 -0.04 0.00 0.00 33.50 32.35 3kfr n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3kfr s VAL 82 N -2.73 -0.03 0.27 0.52 0.11 -1.26 -5.09 120.40 112.20 3kfr s VAL 82 Ca 0.22 0.10 -0.30 0.00 -2.93 0.00 0.00 61.98 59.07 3kfr s VAL 82 Cb 0.18 -0.17 -0.10 0.00 -1.53 0.00 0.00 36.38 34.76 3kfr s VAL 82 CO 0.45 0.04 1.47 0.20 -3.33 0.00 0.00 175.10 173.93 3kfr s ASN 83 N 0.61 6.58 -0.13 3.54 0.01 -1.26 -4.83 114.94 119.46 3kfr s ASN 83 Ca -0.05 2.76 0.01 0.00 -0.71 0.00 0.00 52.86 54.87 3kfr s ASN 83 Cb -0.06 -2.63 0.02 0.00 0.41 0.00 0.00 41.25 38.99 3kfr s ASN 83 CO -0.03 -0.75 -0.15 -0.63 -1.51 0.00 0.00 177.10 174.04 3kfr s ILE 84 N -0.14 1.55 -0.40 0.60 1.01 0.53 -0.24 121.20 124.12 3kfr s ILE 84 Ca 0.59 -0.64 -0.18 0.00 0.00 0.00 0.00 60.65 60.42 3kfr s ILE 84 Cb -0.43 -1.44 0.01 0.00 0.01 0.00 0.00 42.46 40.61 3kfr s ILE 84 CO 0.46 0.45 0.49 -0.63 0.00 0.00 0.00 174.94 175.72 3kfr s ILE 85 N 1.28 5.02 0.50 2.92 -1.09 0.46 -1.19 121.20 129.10 3kfr s ILE 85 Ca 0.00 -0.02 0.03 0.00 -2.23 0.00 0.00 60.65 58.43 3kfr s ILE 85 Cb -0.14 -4.03 0.09 0.00 -1.58 0.00 0.00 42.46 36.81 3kfr s ILE 85 CO -0.07 -0.36 0.69 0.61 -1.23 0.00 0.00 174.94 174.58 3kfr n GLY 86 N 4.99 1.20 0.26 6.18 0.00 -1.21 -0.96 105.19 115.65 3kfr n GLY 86 Ca -0.06 -2.09 0.10 0.00 0.00 0.00 0.00 46.02 43.98 3kfr n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kfr h ARG 87 N 0.00 0.00 -0.19 1.61 3.08 -0.85 -0.81 114.38 117.22 3kfr h ARG 87 Ca -0.23 0.00 0.04 0.00 0.07 0.00 0.00 59.98 59.86 3kfr h ARG 87 Cb 0.93 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.97 3kfr h ARG 87 CO 0.28 0.11 0.13 -2.95 -1.07 0.00 0.00 179.97 176.47 3kfr h ASN 88 N 0.00 0.09 0.00 7.04 -1.07 -1.77 -2.09 115.58 117.77 3kfr h ASN 88 Ca -0.00 -0.00 -0.35 0.00 0.07 0.00 0.00 56.30 56.01 3kfr h ASN 88 Cb 0.24 -0.02 -0.07 0.00 -2.07 0.00 0.00 38.32 36.40 3kfr h ASN 88 CO 0.01 0.06 -2.33 0.18 0.07 0.00 0.00 177.43 175.42 3kfr n LEU 89 N -4.50 0.18 -0.26 6.14 4.77 -0.58 -4.39 117.00 118.36 3kfr n LEU 89 Ca 0.01 -0.01 0.02 0.00 -0.03 0.00 0.00 56.01 56.00 3kfr n LEU 89 Cb 0.20 0.39 0.25 0.00 -2.33 0.00 0.00 43.42 41.93 3kfr n LEU 89 CO 0.35 0.50 1.25 -0.07 -1.33 0.00 0.00 177.39 178.09 3kfr h LEU 90 N 0.00 0.88 -1.41 2.23 3.38 -0.91 -1.30 115.31 118.18 3kfr h LEU 90 Ca -0.53 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 57.42 3kfr h LEU 90 Cb 2.17 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 42.70 3kfr h LEU 90 CO 0.02 0.61 0.18 0.71 0.09 0.00 0.00 178.44 180.05 3kfr h THR 91 N 1.02 1.15 0.00 0.22 1.35 -1.61 -1.71 112.91 113.34 3kfr h THR 91 Ca 0.33 -0.45 -0.06 0.00 -0.55 0.00 0.00 66.41 65.68 3kfr h THR 91 Cb 0.03 0.65 -0.01 0.00 -1.73 0.00 0.00 68.15 67.09 3kfr h THR 91 CO -0.10 0.18 -0.26 1.56 -0.25 0.00 0.00 175.52 176.65 3kfr h GLN 92 N 0.58 0.00 -0.46 4.72 4.20 -1.44 -2.23 115.11 120.48 3kfr h GLN 92 Ca 0.14 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.85 3kfr h GLN 92 Cb 0.09 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.87 3kfr h GLN 92 CO -0.02 0.26 0.00 0.44 -0.67 0.00 0.00 178.83 178.85 3kfr n ILE 93 N -3.45 0.60 -1.94 2.54 -5.35 -1.07 -4.94 119.36 105.75 3kfr n ILE 93 Ca -0.00 -0.74 -0.08 0.00 -0.27 0.00 0.00 62.75 61.66 3kfr n ILE 93 Cb 0.44 0.69 -0.01 0.00 -1.74 0.00 0.00 39.64 39.02 3kfr n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kfr n GLY 94 N 1.47 0.26 3.72 3.28 0.00 -0.84 -5.00 105.19 108.09 3kfr n GLY 94 Ca 0.20 -0.58 -0.42 0.00 0.00 0.00 0.00 46.02 45.22 3kfr n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kfr s THR 96 N 0.48 1.48 -0.15 0.00 -4.23 -1.26 -4.68 115.64 107.28 3kfr s THR 96 Ca 0.52 -2.13 -0.08 0.00 -1.18 0.00 0.00 61.69 58.82 3kfr s THR 96 Cb -0.26 -2.14 -0.04 0.00 1.34 0.00 0.00 72.50 71.40 3kfr s THR 96 CO 0.31 -0.52 0.13 -0.76 -0.54 0.00 0.00 174.62 173.24 3kfr s LEU 97 N -3.31 4.31 -0.02 4.79 1.43 -1.26 -5.09 118.68 119.53 3kfr s LEU 97 Ca 0.24 0.38 0.01 0.00 -1.03 0.00 0.00 54.13 53.72 3kfr s LEU 97 Cb 0.02 -2.07 0.01 0.00 0.03 0.00 0.00 46.19 44.18 3kfr s LEU 97 CO 0.07 0.33 -0.02 0.20 0.23 0.00 0.00 176.35 177.15 3kfr s ASN 98 N -0.53 0.44 0.00 2.29 -0.87 -1.26 -5.29 114.94 109.72 3kfr s ASN 98 Ca 0.12 -0.05 0.00 0.00 -1.57 0.00 0.00 52.86 51.36 3kfr s ASN 98 Cb -0.12 -0.14 0.00 0.00 -0.02 0.00 0.00 41.25 40.98 3kfr s ASN 98 CO 0.02 -0.02 0.00 2.22 -2.57 0.00 0.00 177.10 176.75