#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 3.34 -0.23 0.54 0.74 -1.26 -5.10 119.66 117.68 3kfr s GLN 2 Ca 0.00 -0.66 -0.02 0.00 0.05 0.00 0.00 55.36 54.73 3kfr s GLN 2 Cb 0.00 -2.86 0.01 0.00 1.10 0.00 0.00 33.01 31.26 3kfr s GLN 2 CO 0.00 -0.09 -0.07 0.42 -0.55 0.00 0.00 175.29 175.01 3kfr s ILE 3 N 1.15 2.98 0.83 -2.34 1.01 -1.26 -5.11 121.20 118.47 3kfr s ILE 3 Ca 0.01 -0.82 -0.12 0.00 0.00 0.00 0.00 60.65 59.72 3kfr s ILE 3 Cb -0.14 -2.43 0.09 0.00 0.01 0.00 0.00 42.46 39.99 3kfr s ILE 3 CO -0.02 0.31 1.18 0.42 0.00 0.00 0.00 174.94 176.83 3kfr s THR 4 N 1.38 2.00 -0.15 2.92 -4.23 -1.26 -5.02 115.64 111.28 3kfr s THR 4 Ca 0.03 0.00 0.15 0.00 -1.18 0.00 0.00 61.69 60.69 3kfr s THR 4 Cb -0.15 -2.96 0.33 0.00 1.34 0.00 0.00 72.50 71.06 3kfr s THR 4 CO -0.05 0.00 1.17 0.18 -0.54 0.00 0.00 174.62 175.38 3kfr n LEU 5 N -3.41 2.30 0.19 4.79 4.77 -1.26 -4.62 117.00 119.77 3kfr n LEU 5 Ca 0.08 -3.26 0.03 0.00 -0.03 0.00 0.00 56.01 52.83 3kfr n LEU 5 Cb 0.61 -0.43 0.39 0.00 -2.33 0.00 0.00 43.42 41.66 3kfr n LEU 5 CO 0.56 0.96 0.76 -0.50 -1.33 0.00 0.00 177.39 177.85 3kfr h TRP 6 N 0.46 0.00 -1.88 -1.77 4.06 -2.06 -3.44 115.95 111.32 3kfr h TRP 6 Ca -0.01 0.00 -0.59 0.00 2.06 0.00 0.00 58.89 60.35 3kfr h TRP 6 Cb 1.07 0.00 -0.13 0.00 -1.00 0.00 0.00 29.16 29.09 3kfr h TRP 6 CO 0.33 0.34 -0.54 -1.59 -3.56 0.00 0.00 178.44 173.41 3kfr s LYS 7 N -4.24 1.96 0.31 0.49 -2.85 -1.26 -5.12 119.74 109.03 3kfr s LYS 7 Ca -0.03 -2.18 -0.29 0.00 -1.00 0.00 0.00 55.97 52.47 3kfr s LYS 7 Cb 0.14 -1.06 -0.10 0.00 -2.06 0.00 0.00 37.83 34.75 3kfr s LYS 7 CO 0.71 -0.33 1.40 1.03 0.10 0.00 0.00 175.35 178.26 3kfr s ARG 8 N -3.80 4.27 -1.44 1.78 0.52 -1.26 -4.87 118.95 114.16 3kfr s ARG 8 Ca 0.22 2.32 -0.13 0.00 -0.52 0.00 0.00 55.73 57.62 3kfr s ARG 8 Cb 0.04 -3.07 0.06 0.00 0.52 0.00 0.00 34.95 32.50 3kfr s ARG 8 CO 0.12 -0.35 2.20 -0.35 0.02 0.00 0.00 175.30 176.94 3kfr n PRO 9 N 1.36 3.00 -2.98 3.54 -0.04 -1.26 -4.93 135.00 133.69 3kfr n PRO 9 Ca 0.03 -2.73 -0.40 0.00 -0.04 0.00 0.00 63.50 60.36 3kfr n PRO 9 Cb 0.41 -3.22 -0.05 0.00 -0.04 0.00 0.00 33.50 30.59 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 1.77 4.51 0.12 1.53 1.43 -1.26 -1.08 118.68 125.69 3kfr s LEU 10 Ca 0.47 1.53 0.00 0.00 -1.03 0.00 0.00 54.13 55.10 3kfr s LEU 10 Cb 0.13 -3.26 -0.04 0.00 0.03 0.00 0.00 46.19 43.05 3kfr s LEU 10 CO -0.07 0.09 0.00 0.68 0.23 0.00 0.00 176.35 177.28 3kfr s VAL 11 N -0.47 0.36 0.16 -1.59 -7.23 -0.08 -4.92 120.40 106.63 3kfr s VAL 11 Ca 0.38 -1.91 -0.30 0.00 -1.81 0.00 0.00 61.98 58.34 3kfr s VAL 11 Cb -0.22 -1.89 -0.07 0.00 0.56 0.00 0.00 36.38 34.76 3kfr s VAL 11 CO 0.24 -0.65 1.12 -0.89 -0.31 0.00 0.00 175.10 174.61 3kfr s THR 12 N -3.86 3.90 0.24 5.32 2.01 -1.26 -1.10 115.64 120.89 3kfr s THR 12 Ca 0.18 1.58 0.07 0.00 0.31 0.00 0.00 61.69 63.83 3kfr s THR 12 Cb 0.07 -4.01 -0.05 0.00 0.01 0.00 0.00 72.50 68.52 3kfr s THR 12 CO -0.01 0.24 -0.10 0.27 -0.69 0.00 0.00 174.62 174.33 3kfr s ILE 13 N 0.01 1.65 -0.09 1.82 -4.36 -0.28 -1.12 121.20 118.84 3kfr s ILE 13 Ca 0.51 -2.16 0.00 0.00 -0.26 0.00 0.00 60.65 58.74 3kfr s ILE 13 Cb -0.29 -2.25 0.02 0.00 1.25 0.00 0.00 42.46 41.19 3kfr s ILE 13 CO 0.34 -0.44 -0.07 -0.75 0.24 0.00 0.00 174.94 174.25 3kfr s LYS 14 N -3.70 1.36 -0.09 0.37 2.20 -0.05 -0.82 119.74 119.01 3kfr s LYS 14 Ca 0.26 -0.22 -0.07 0.00 -0.36 0.00 0.00 55.97 55.58 3kfr s LYS 14 Cb 0.02 -1.39 0.03 0.00 -1.51 0.00 0.00 37.83 34.98 3kfr s LYS 14 CO 0.09 -0.20 0.24 -1.50 -0.36 0.00 0.00 175.35 173.62 3kfr s ILE 15 N 1.47 -0.01 -1.90 5.43 2.07 -0.59 -0.80 121.20 126.87 3kfr s ILE 15 Ca -0.00 0.05 0.00 0.00 -1.41 0.00 0.00 60.65 59.28 3kfr s ILE 15 Cb -0.13 -0.34 0.00 0.00 0.13 0.00 0.00 42.46 42.11 3kfr s ILE 15 CO -0.05 0.02 0.00 0.61 -1.91 0.00 0.00 174.94 173.61 3kfr n GLY 16 N 3.35 0.11 2.34 1.50 0.00 -1.26 -1.30 105.19 109.93 3kfr n GLY 16 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.87 0.34 3.40 -0.02 0.00 -1.26 -5.02 105.19 101.76 3kfr n GLY 17 Ca -0.24 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.66 2.71 0.02 1.61 -0.21 -0.42 -5.10 119.66 117.61 3kfr s GLN 18 Ca 0.00 -0.75 -0.30 0.00 0.02 0.00 0.00 55.36 54.33 3kfr s GLN 18 Cb 0.00 -2.38 -0.03 0.00 1.00 0.00 0.00 33.01 31.60 3kfr s GLN 18 CO 0.00 0.47 0.97 -0.51 -2.12 0.00 0.00 175.29 174.10 3kfr s LEU 19 N -0.34 4.39 0.00 2.90 1.43 -1.26 -1.54 118.68 124.27 3kfr s LEU 19 Ca 0.03 1.67 0.06 0.00 -1.03 0.00 0.00 54.13 54.86 3kfr s LEU 19 Cb -0.13 -3.56 -0.02 0.00 0.03 0.00 0.00 46.19 42.51 3kfr s LEU 19 CO 0.02 -0.22 0.22 0.29 0.23 0.00 0.00 176.35 176.88 3kfr n LYS 20 N 3.71 0.47 -4.19 1.70 5.02 0.00 -4.99 118.16 119.88 3kfr n LYS 20 Ca 0.05 -3.23 -0.19 0.00 -2.02 0.00 0.00 58.31 52.92 3kfr n LYS 20 Cb 0.51 2.27 -0.12 0.00 -0.02 0.00 0.00 35.03 37.67 3kfr n LYS 20 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 3kfr s GLU 21 N -3.37 0.88 0.06 1.97 -1.05 -1.26 -1.12 118.70 114.80 3kfr s GLU 21 Ca 0.30 -1.00 -0.16 0.00 -0.15 0.00 0.00 54.97 53.97 3kfr s GLU 21 Cb 0.01 -0.93 0.03 0.00 -0.44 0.00 0.00 34.13 32.81 3kfr s GLU 21 CO 0.22 0.21 0.37 0.00 0.95 0.00 0.00 175.26 177.00 3kfr s ALA 22 N -1.27 -0.86 -0.22 -0.84 0.00 -0.26 -4.55 121.76 113.76 3kfr s ALA 22 Ca -0.00 0.10 -0.19 0.00 0.00 0.00 0.00 51.96 51.87 3kfr s ALA 22 Cb -0.10 0.42 -0.03 0.00 0.00 0.00 0.00 23.12 23.41 3kfr s ALA 22 CO 0.03 -0.49 0.55 -1.17 0.00 0.00 0.00 175.76 174.68 3kfr s LEU 23 N -2.23 4.12 -0.41 0.00 2.96 0.68 -0.90 118.68 122.91 3kfr s LEU 23 Ca -0.03 0.69 -0.29 0.00 -0.22 0.00 0.00 54.13 54.28 3kfr s LEU 23 Cb 0.00 -2.75 0.01 0.00 0.50 0.00 0.00 46.19 43.95 3kfr s LEU 23 CO -0.05 -0.24 1.41 -0.76 -1.32 0.00 0.00 176.35 175.39 3kfr s LEU 24 N 1.90 3.60 -0.38 -0.68 1.43 -0.24 -0.52 118.68 123.78 3kfr s LEU 24 Ca 0.25 0.85 0.03 0.00 -1.03 0.00 0.00 54.13 54.22 3kfr s LEU 24 Cb -0.16 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.63 3kfr s LEU 24 CO 0.10 -1.42 0.12 -0.62 0.23 0.00 0.00 176.35 174.76 3kfr s ASP 25 N 3.89 4.41 0.22 2.29 -1.08 -0.09 -4.78 116.67 121.53 3kfr s ASP 25 Ca 0.61 -2.29 0.23 0.00 -0.52 0.00 0.00 52.55 50.58 3kfr s ASP 25 Cb -0.14 -1.42 0.93 0.00 -1.46 0.00 0.00 42.92 40.84 3kfr s ASP 25 CO 0.32 -0.34 1.69 0.35 0.52 0.00 0.00 175.17 177.70 3kfr n THR 26 N 4.05 0.83 0.79 1.71 -2.24 -1.26 -1.91 114.28 116.26 3kfr n THR 26 Ca 0.04 0.21 0.07 0.00 -2.27 0.00 0.00 64.05 62.10 3kfr n THR 26 Cb 0.39 -1.11 0.22 0.00 -2.10 0.00 0.00 70.33 67.72 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 0.07 0.81 3.39 3.38 0.00 -1.26 -4.84 105.19 106.74 3kfr n GLY 27 Ca 0.02 -0.44 -0.34 0.00 0.00 0.00 0.00 46.02 45.26 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 -1.52 2.85 0.27 4.61 0.00 -0.80 -4.98 121.76 122.19 3kfr s ALA 28 Ca 0.28 -0.99 0.01 0.00 0.00 0.00 0.00 51.96 51.26 3kfr s ALA 28 Cb 0.15 -1.58 0.36 0.00 0.00 0.00 0.00 23.12 22.06 3kfr s ALA 28 CO 0.20 -0.08 1.71 -0.44 0.00 0.00 0.00 175.76 177.15 3kfr h ASP 29 N 7.37 0.56 -2.54 0.00 3.32 -1.88 0.13 116.42 123.37 3kfr h ASP 29 Ca -0.35 -0.19 -0.54 0.00 0.02 0.00 0.00 57.03 55.97 3kfr h ASP 29 Cb 1.18 -0.15 -0.14 0.00 0.22 0.00 0.00 39.33 40.44 3kfr h ASP 29 CO 0.60 0.79 -0.67 -1.81 -1.72 0.00 0.00 179.24 176.43 3kfr s ASP 30 N -6.79 3.13 -0.21 6.45 1.01 -1.26 -2.81 116.67 116.18 3kfr s ASP 30 Ca -0.08 -1.22 -0.09 0.00 0.71 0.00 0.00 52.55 51.88 3kfr s ASP 30 Cb 0.14 -0.24 -0.04 0.00 1.01 0.00 0.00 42.92 43.79 3kfr s ASP 30 CO 0.80 -0.33 0.10 -0.89 0.21 0.00 0.00 175.17 175.06 3kfr s THR 31 N -2.88 4.97 -0.10 -1.27 2.01 -1.26 -3.21 115.64 113.89 3kfr s THR 31 Ca 0.31 0.04 -0.01 0.00 0.31 0.00 0.00 61.69 62.35 3kfr s THR 31 Cb 0.04 -3.28 0.03 0.00 0.01 0.00 0.00 72.50 69.30 3kfr s THR 31 CO 0.14 0.41 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.73 3kfr s VAL 32 N 0.74 0.81 0.27 3.82 1.01 -0.34 -0.88 120.40 125.84 3kfr s VAL 32 Ca 0.05 -0.16 0.12 0.00 0.00 0.00 0.00 61.98 61.99 3kfr s VAL 32 Cb -0.13 -0.87 -0.05 0.00 0.00 0.00 0.00 36.38 35.33 3kfr s VAL 32 CO 0.02 0.33 -0.20 -0.76 0.00 0.00 0.00 175.10 174.49 3kfr s LEU 33 N 1.74 2.58 0.96 3.92 1.43 0.53 -0.37 118.68 129.46 3kfr s LEU 33 Ca 0.04 -1.02 -0.12 0.00 -1.03 0.00 0.00 54.13 52.01 3kfr s LEU 33 Cb -0.13 -1.10 0.12 0.00 0.03 0.00 0.00 46.19 45.11 3kfr s LEU 33 CO -0.07 0.04 0.83 -1.84 0.23 0.00 0.00 176.35 175.54 3kfr n GLU 34 N -0.55 -0.63 -1.64 1.70 0.28 -1.26 -1.11 120.64 117.44 3kfr n GLU 34 Ca -0.06 -0.13 -0.55 0.00 -0.16 0.00 0.00 57.16 56.27 3kfr n GLU 34 Cb 0.60 -2.15 -0.07 0.00 1.43 0.00 0.00 31.44 31.25 3kfr n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 3kfr n GLU 35 N -3.33 1.10 -3.45 3.44 -0.58 -1.25 -4.49 120.64 112.09 3kfr n GLU 35 Ca 0.09 0.40 -0.11 0.00 -0.42 0.00 0.00 57.16 57.12 3kfr n GLU 35 Cb 0.53 -2.05 -0.02 0.00 -0.57 0.00 0.00 31.44 29.33 3kfr n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kfr s MET 36 N 1.68 1.13 0.08 3.49 0.23 -1.26 -5.04 119.30 119.61 3kfr s MET 36 Ca 0.90 -0.39 -0.19 0.00 -1.03 0.00 0.00 55.69 54.98 3kfr s MET 36 Cb -1.02 0.52 -0.07 0.00 -1.53 0.00 0.00 34.83 32.74 3kfr s MET 36 CO 0.55 -0.49 0.58 1.21 -2.03 0.00 0.00 175.02 174.84 3kfr s ASN 37 N -2.60 7.07 0.15 -1.18 2.47 -1.26 -5.05 114.94 114.55 3kfr s ASN 37 Ca 0.02 1.28 0.05 0.00 0.42 0.00 0.00 52.86 54.62 3kfr s ASN 37 Cb -0.01 -2.36 -0.04 0.00 -1.45 0.00 0.00 41.25 37.38 3kfr s ASN 37 CO -0.11 0.27 -0.11 -0.76 -3.72 0.00 0.00 177.10 172.67 3kfr s LEU 38 N -1.14 2.52 0.65 3.21 1.43 -1.26 -4.93 118.68 119.15 3kfr s LEU 38 Ca 0.30 -0.98 -0.14 0.00 -1.03 0.00 0.00 54.13 52.28 3kfr s LEU 38 Cb -0.20 -0.39 -0.01 0.00 0.03 0.00 0.00 46.19 45.62 3kfr s LEU 38 CO 0.19 -0.29 1.07 -2.16 0.23 0.00 0.00 176.35 175.39 3kfr s PRO 39 N -3.58 3.00 0.26 1.29 0.04 -1.26 -4.90 135.00 129.85 3kfr s PRO 39 Ca 0.16 1.17 0.00 0.00 0.04 0.00 0.00 61.00 62.37 3kfr s PRO 39 Cb 0.01 -1.99 0.00 0.00 0.04 0.00 0.00 34.50 32.56 3kfr s PRO 39 CO 0.01 -1.07 0.00 0.41 0.04 0.00 0.00 177.00 176.40 3kfr n GLY 40 N -1.17 -2.61 3.84 0.56 0.00 -1.26 -4.89 105.19 99.66 3kfr n GLY 40 Ca 0.09 -1.76 -0.37 0.00 0.00 0.00 0.00 46.02 43.98 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 -0.53 3.69 0.29 1.61 0.52 -1.26 -5.09 118.95 118.17 3kfr s ARG 41 Ca 0.00 0.00 0.06 0.00 -0.52 0.00 0.00 55.73 55.28 3kfr s ARG 41 Cb 0.00 -3.24 -0.02 0.00 0.52 0.00 0.00 34.95 32.21 3kfr s ARG 41 CO 0.00 0.67 0.34 1.67 0.02 0.00 0.00 175.30 178.00 3kfr s TRP 42 N -0.79 3.17 0.07 -0.53 1.48 -1.26 -4.61 118.94 116.47 3kfr s TRP 42 Ca 0.16 -0.15 0.06 0.00 -1.06 0.00 0.00 56.10 55.11 3kfr s TRP 42 Cb -0.13 -1.70 -0.03 0.00 -1.16 0.00 0.00 33.47 30.45 3kfr s TRP 42 CO 0.06 0.28 -0.15 -1.59 -4.06 0.00 0.00 176.95 171.48 3kfr s LYS 43 N -4.01 0.90 0.33 3.25 -2.85 -0.36 -4.90 119.74 112.09 3kfr s LYS 43 Ca 0.38 -0.93 -0.28 0.00 -1.00 0.00 0.00 55.97 54.14 3kfr s LYS 43 Cb -0.08 -0.94 -0.09 0.00 -2.06 0.00 0.00 37.83 34.65 3kfr s LYS 43 CO 0.28 0.22 1.13 -1.25 0.10 0.00 0.00 175.35 175.83 3kfr s PRO 44 N -1.60 4.42 0.02 1.78 0.04 -1.26 -0.22 135.00 138.17 3kfr s PRO 44 Ca 0.00 1.81 -0.03 0.00 0.04 0.00 0.00 61.00 62.83 3kfr s PRO 44 Cb -0.09 -2.97 -0.02 0.00 0.04 0.00 0.00 34.50 31.46 3kfr s PRO 44 CO 0.02 0.01 0.03 0.21 0.04 0.00 0.00 177.00 177.31 3kfr s LYS 45 N -1.82 0.42 -0.11 4.56 2.20 -0.64 -4.86 119.74 119.49 3kfr s LYS 45 Ca 0.50 -0.63 -0.03 0.00 -0.36 0.00 0.00 55.97 55.44 3kfr s LYS 45 Cb -0.31 0.16 -0.03 0.00 -1.51 0.00 0.00 37.83 36.13 3kfr s LYS 45 CO 0.40 -0.09 0.02 -1.64 -0.36 0.00 0.00 175.35 173.68 3kfr s MET 46 N -1.81 3.27 0.00 4.03 -1.94 -1.26 -0.84 119.30 120.75 3kfr s MET 46 Ca -0.12 -0.38 0.04 0.00 -1.71 0.00 0.00 55.69 53.52 3kfr s MET 46 Cb -0.07 -2.91 -0.01 0.00 2.01 0.00 0.00 34.83 33.85 3kfr s MET 46 CO -0.02 0.58 -0.14 0.96 -0.01 0.00 0.00 175.02 176.40 3kfr s ILE 47 N -0.54 1.09 0.11 2.53 -4.36 -0.51 -4.97 121.20 114.54 3kfr s ILE 47 Ca 0.10 -0.71 0.05 0.00 -0.26 0.00 0.00 60.65 59.83 3kfr s ILE 47 Cb -0.12 -0.93 -0.04 0.00 1.25 0.00 0.00 42.46 42.62 3kfr s ILE 47 CO 0.02 0.22 0.04 -0.83 0.24 0.00 0.00 174.94 174.63 3kfr s GLY 48 N -0.56 1.90 0.00 6.27 0.00 -1.26 -0.70 107.32 112.97 3kfr s GLY 48 Ca 0.04 -1.13 0.00 0.00 0.00 0.00 0.00 44.72 43.64 3kfr s GLY 48 CO 0.00 -1.11 0.00 0.61 0.00 0.00 0.00 173.10 172.60 3kfr n GLY 49 N 0.35 3.26 3.71 0.20 0.00 0.60 -4.98 105.19 108.34 3kfr n GLY 49 Ca -0.10 -1.03 -0.42 0.00 0.00 0.00 0.00 46.02 44.48 3kfr n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3kfr n ILE 50 N 0.00 0.10 0.00 -0.61 -0.00 -1.26 -2.16 119.36 115.43 3kfr n ILE 50 Ca 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 62.75 62.73 3kfr n ILE 50 Cb 0.00 -2.04 0.00 0.00 -0.00 0.00 0.00 39.64 37.60 3kfr n ILE 50 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 3kfr n GLY 51 N 4.06 2.45 0.00 7.39 0.00 -1.26 -4.95 105.19 112.88 3kfr n GLY 51 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 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 -2.00 0.65 3.63 -0.02 0.00 -0.92 -5.09 105.19 101.43 3kfr n GLY 52 Ca 0.00 -1.90 -0.28 0.00 0.00 0.00 0.00 46.02 43.83 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 -2.06 2.81 0.15 1.61 0.40 -1.26 -0.29 117.98 119.34 3kfr s PHE 53 Ca 0.00 -0.13 0.05 0.00 -0.60 0.00 0.00 56.93 56.25 3kfr s PHE 53 Cb 0.00 -1.41 -0.04 0.00 0.51 0.00 0.00 43.02 42.07 3kfr s PHE 53 CO 0.00 0.48 -0.12 0.96 0.70 0.00 0.00 175.22 177.24 3kfr s ILE 54 N -1.47 1.30 -0.13 0.64 -4.36 0.12 -4.97 121.20 112.34 3kfr s ILE 54 Ca 0.25 -2.00 -0.16 0.00 -0.26 0.00 0.00 60.65 58.48 3kfr s ILE 54 Cb -0.10 -1.80 -0.04 0.00 1.25 0.00 0.00 42.46 41.77 3kfr s ILE 54 CO 0.16 -0.64 0.38 -0.54 0.24 0.00 0.00 174.94 174.54 3kfr s LYS 55 N -3.47 4.27 0.21 0.37 1.02 -1.26 -1.43 119.74 119.45 3kfr s LYS 55 Ca 0.16 0.28 0.03 0.00 0.02 0.00 0.00 55.97 56.45 3kfr s LYS 55 Cb 0.00 -3.42 -0.05 0.00 -0.52 0.00 0.00 37.83 33.85 3kfr s LYS 55 CO 0.02 0.23 0.00 0.14 -0.92 0.00 0.00 175.35 174.83 3kfr s VAL 56 N 0.43 0.86 -0.21 3.17 -7.23 -0.02 -4.46 120.40 112.95 3kfr s VAL 56 Ca 0.21 -2.01 -0.08 0.00 -1.81 0.00 0.00 61.98 58.29 3kfr s VAL 56 Cb -0.14 -2.27 -0.04 0.00 0.56 0.00 0.00 36.38 34.49 3kfr s VAL 56 CO 0.07 -0.37 0.09 -0.13 -0.31 0.00 0.00 175.10 174.46 3kfr s ARG 57 N -3.89 3.98 -0.26 4.82 0.52 0.23 -1.62 118.95 122.73 3kfr s ARG 57 Ca 0.27 -0.33 -0.15 0.00 -0.52 0.00 0.00 55.73 55.00 3kfr s ARG 57 Cb 0.06 -3.33 -0.04 0.00 0.52 0.00 0.00 34.95 32.16 3kfr s ARG 57 CO 0.07 0.16 0.39 -1.14 0.02 0.00 0.00 175.30 174.80 3kfr s GLN 58 N 0.71 4.05 -0.14 3.54 0.74 0.69 -0.48 119.66 128.77 3kfr s GLN 58 Ca 0.05 0.10 -0.01 0.00 0.05 0.00 0.00 55.36 55.55 3kfr s GLN 58 Cb -0.13 -3.64 -0.01 0.00 1.10 0.00 0.00 33.01 30.33 3kfr s GLN 58 CO 0.02 -0.25 -0.12 0.71 -0.55 0.00 0.00 175.29 175.10 3kfr s TYR 59 N 1.98 2.83 0.17 1.67 1.51 -0.20 -1.23 117.35 124.08 3kfr s TYR 59 Ca 0.16 -0.66 0.01 0.00 -1.01 0.00 0.00 57.07 55.57 3kfr s TYR 59 Cb -0.16 -1.87 -0.04 0.00 -0.11 0.00 0.00 41.96 39.79 3kfr s TYR 59 CO 0.09 -0.23 0.33 -0.51 -1.11 0.00 0.00 175.55 174.12 3kfr s ASP 60 N 0.44 6.36 -1.29 2.29 1.01 -1.26 -0.71 116.67 123.50 3kfr s ASP 60 Ca -0.09 0.28 -0.04 0.00 0.71 0.00 0.00 52.55 53.41 3kfr s ASP 60 Cb -0.16 -1.96 0.01 0.00 1.01 0.00 0.00 42.92 41.83 3kfr s ASP 60 CO 0.05 0.02 0.99 0.00 0.21 0.00 0.00 175.17 176.44 3kfr n GLN 61 N -0.55 -6.58 -3.58 8.23 1.13 -1.12 -4.90 117.38 110.02 3kfr n GLN 61 Ca -0.06 0.78 -0.37 0.00 -1.94 0.00 0.00 57.00 55.41 3kfr n GLN 61 Cb 0.54 -5.72 -0.06 0.00 0.11 0.00 0.00 30.24 25.11 3kfr n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 3kfr s ILE 62 N -3.40 5.26 0.05 5.09 -1.09 0.19 -4.73 121.20 122.57 3kfr s ILE 62 Ca 0.21 0.58 -0.29 0.00 -2.23 0.00 0.00 60.65 58.92 3kfr s ILE 62 Cb -0.10 -3.62 -0.04 0.00 -1.58 0.00 0.00 42.46 37.12 3kfr s ILE 62 CO 0.75 0.49 0.94 -0.22 -1.23 0.00 0.00 174.94 175.68 3kfr s LEU 63 N -0.27 4.43 -0.00 2.97 2.96 -1.26 -1.29 118.68 126.22 3kfr s LEU 63 Ca 0.19 1.69 -0.02 0.00 -0.22 0.00 0.00 54.13 55.77 3kfr s LEU 63 Cb -0.14 -3.53 -0.00 0.00 0.50 0.00 0.00 46.19 43.01 3kfr s LEU 63 CO 0.07 -0.14 0.03 -0.51 -1.32 0.00 0.00 176.35 174.48 3kfr s ILE 64 N 0.46 0.04 -0.10 6.68 2.07 -0.36 -4.49 121.20 125.50 3kfr s ILE 64 Ca 0.48 -0.36 -0.01 0.00 -1.41 0.00 0.00 60.65 59.35 3kfr s ILE 64 Cb -0.22 -0.17 -0.03 0.00 0.13 0.00 0.00 42.46 42.17 3kfr s ILE 64 CO 0.28 -0.20 -0.05 -1.61 -1.91 0.00 0.00 174.94 171.45 3kfr s GLU 65 N -0.60 3.11 -0.27 3.50 2.02 0.01 -0.57 118.70 125.90 3kfr s GLU 65 Ca -0.07 -0.53 0.02 0.00 0.02 0.00 0.00 54.97 54.42 3kfr s GLU 65 Cb -0.04 -2.72 0.07 0.00 0.10 0.00 0.00 34.13 31.54 3kfr s GLU 65 CO -0.00 0.51 -0.06 0.42 0.02 0.00 0.00 175.26 176.15 3kfr s ILE 66 N -0.38 1.98 -1.58 -1.63 1.01 0.51 -0.87 121.20 120.24 3kfr s ILE 66 Ca 0.06 -1.64 -0.15 0.00 0.00 0.00 0.00 60.65 58.92 3kfr s ILE 66 Cb -0.12 -2.20 0.11 0.00 0.01 0.00 0.00 42.46 40.25 3kfr s ILE 66 CO 0.02 -0.16 0.91 0.00 0.00 0.00 0.00 174.94 175.72 3kfr n GLY 68 N -1.61 2.08 3.65 0.00 0.00 -1.26 -5.01 105.19 103.04 3kfr n GLY 68 Ca 0.04 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.67 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 -3.20 3.34 0.19 1.61 4.02 -0.01 -5.01 115.29 116.23 3kfr s HIS 69 Ca 0.00 0.71 -0.30 0.00 1.02 0.00 0.00 55.06 56.49 3kfr s HIS 69 Cb 0.00 -2.66 -0.08 0.00 -1.02 0.00 0.00 32.58 28.83 3kfr s HIS 69 CO 0.00 -0.13 0.97 0.15 1.02 0.00 0.00 174.74 176.74 3kfr s LYS 70 N 1.75 4.77 0.04 1.40 1.02 -1.26 -0.36 119.74 127.10 3kfr s LYS 70 Ca 0.22 1.51 0.00 0.00 0.02 0.00 0.00 55.97 57.73 3kfr s LYS 70 Cb -0.15 -3.31 -0.03 0.00 -0.52 0.00 0.00 37.83 33.82 3kfr s LYS 70 CO 0.09 0.36 -0.04 0.00 -0.92 0.00 0.00 175.35 174.83 3kfr s ALA 71 N -0.66 0.38 -0.07 5.17 0.00 0.26 -4.71 121.76 122.13 3kfr s ALA 71 Ca 0.44 -0.83 0.02 0.00 0.00 0.00 0.00 51.96 51.59 3kfr s ALA 71 Cb -0.26 0.15 0.02 0.00 0.00 0.00 0.00 23.12 23.03 3kfr s ALA 71 CO 0.32 -0.18 -0.10 0.42 0.00 0.00 0.00 175.76 176.22 3kfr s ILE 72 N -2.13 1.01 0.00 0.00 1.01 -1.26 -1.22 121.20 118.61 3kfr s ILE 72 Ca -0.07 -0.38 0.00 0.00 0.00 0.00 0.00 60.65 60.19 3kfr s ILE 72 Cb -0.05 -0.96 0.00 0.00 0.01 0.00 0.00 42.46 41.46 3kfr s ILE 72 CO -0.03 0.33 0.00 0.61 0.00 0.00 0.00 174.94 175.86 3kfr n GLY 73 N 4.05 0.57 3.72 6.18 0.00 -0.41 -4.85 105.19 114.44 3kfr n GLY 73 Ca -0.21 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 44.69 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 -2.02 4.70 -0.11 2.61 2.01 -1.26 -0.64 115.64 120.94 3kfr s THR 74 Ca 0.00 2.03 0.02 0.00 0.31 0.00 0.00 61.69 64.05 3kfr s THR 74 Cb 0.00 -4.31 0.01 0.00 0.01 0.00 0.00 72.50 68.22 3kfr s THR 74 CO 0.00 0.24 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.31 3kfr s VAL 75 N 0.51 1.65 -0.07 3.82 1.01 0.11 -4.49 120.40 122.93 3kfr s VAL 75 Ca 0.49 -0.74 -0.11 0.00 0.00 0.00 0.00 61.98 61.61 3kfr s VAL 75 Cb -0.22 -1.48 -0.05 0.00 0.00 0.00 0.00 36.38 34.64 3kfr s VAL 75 CO 0.28 0.47 0.28 -0.76 0.00 0.00 0.00 175.10 175.37 3kfr s LEU 76 N 0.81 4.41 -0.07 3.92 1.43 -0.05 -1.04 118.68 128.09 3kfr s LEU 76 Ca -0.10 0.69 0.04 0.00 -1.03 0.00 0.00 54.13 53.74 3kfr s LEU 76 Cb -0.16 -2.34 0.00 0.00 0.03 0.00 0.00 46.19 43.73 3kfr s LEU 76 CO 0.01 0.33 -0.18 -0.69 0.23 0.00 0.00 176.35 176.05 3kfr s VAL 77 N -0.86 1.56 -0.84 -1.59 1.01 0.37 -0.35 120.40 119.70 3kfr s VAL 77 Ca 0.19 -0.76 0.00 0.00 0.00 0.00 0.00 61.98 61.41 3kfr s VAL 77 Cb -0.14 -1.36 0.00 0.00 0.00 0.00 0.00 36.38 34.88 3kfr s VAL 77 CO 0.08 0.45 0.00 0.61 0.00 0.00 0.00 175.10 176.24 3kfr n GLY 78 N 3.43 -1.25 2.07 4.51 0.00 -0.27 -0.60 105.19 113.08 3kfr n GLY 78 Ca -0.20 -0.87 -0.15 0.00 0.00 0.00 0.00 46.02 44.81 3kfr n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kfr n PRO 79 N 0.00 1.99 -2.42 1.61 -0.04 -1.26 -3.75 135.00 131.14 3kfr n PRO 79 Ca 0.00 -1.25 -0.38 0.00 -0.04 0.00 0.00 63.50 61.83 3kfr n PRO 79 Cb 0.00 -1.92 -0.03 0.00 -0.04 0.00 0.00 33.50 31.51 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 -0.00 3.42 -0.67 0.52 -1.32 -1.26 -4.95 115.64 111.37 3kfr s THR 80 Ca 0.57 1.18 0.25 0.00 -1.21 0.00 0.00 61.69 62.49 3kfr s THR 80 Cb 0.30 -3.65 0.27 0.00 -1.51 0.00 0.00 72.50 67.91 3kfr s THR 80 CO -0.05 0.09 1.76 -0.81 -2.21 0.00 0.00 174.62 173.40 3kfr n PRO 81 N 0.16 0.24 -3.81 7.08 -0.04 -1.26 -4.74 135.00 132.63 3kfr n PRO 81 Ca 0.04 0.27 -0.12 0.00 -0.04 0.00 0.00 63.50 63.64 3kfr n PRO 81 Cb 0.47 -1.81 -0.12 0.00 -0.04 0.00 0.00 33.50 32.00 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 -3.16 0.01 0.07 0.52 0.11 -1.26 -5.11 120.40 111.58 3kfr s VAL 82 Ca 0.09 -0.05 -0.31 0.00 -2.93 0.00 0.00 61.98 58.78 3kfr s VAL 82 Cb 0.12 -0.27 -0.07 0.00 -1.53 0.00 0.00 36.38 34.63 3kfr s VAL 82 CO 0.54 -0.03 1.36 0.20 -3.33 0.00 0.00 175.10 173.84 3kfr s ASN 83 N -0.02 6.88 -0.13 3.54 0.01 -1.26 -4.81 114.94 119.15 3kfr s ASN 83 Ca -0.01 2.20 0.01 0.00 -0.71 0.00 0.00 52.86 54.36 3kfr s ASN 83 Cb -0.02 -2.58 0.02 0.00 0.41 0.00 0.00 41.25 39.08 3kfr s ASN 83 CO 0.00 -0.64 -0.17 -0.63 -1.51 0.00 0.00 177.10 174.16 3kfr s ILE 84 N 1.49 1.69 -0.36 0.60 1.01 0.50 -0.23 121.20 125.91 3kfr s ILE 84 Ca 0.63 -0.74 -0.16 0.00 0.00 0.00 0.00 60.65 60.38 3kfr s ILE 84 Cb -0.34 -1.54 -0.00 0.00 0.01 0.00 0.00 42.46 40.59 3kfr s ILE 84 CO 0.29 0.48 0.38 -0.63 0.00 0.00 0.00 174.94 175.46 3kfr s ILE 85 N 1.10 5.15 0.50 2.92 -1.09 0.32 -1.20 121.20 128.90 3kfr s ILE 85 Ca -0.03 -0.03 0.05 0.00 -2.23 0.00 0.00 60.65 58.41 3kfr s ILE 85 Cb -0.14 -3.87 0.09 0.00 -1.58 0.00 0.00 42.46 36.95 3kfr s ILE 85 CO -0.05 -0.17 0.68 0.61 -1.23 0.00 0.00 174.94 174.79 3kfr n GLY 86 N 4.98 1.52 0.26 6.18 0.00 -1.20 -0.91 105.19 116.02 3kfr n GLY 86 Ca -0.09 -2.14 0.10 0.00 0.00 0.00 0.00 46.02 43.89 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 -0.26 1.61 3.08 -0.78 -0.97 114.38 117.06 3kfr h ARG 87 Ca -0.23 0.00 0.06 0.00 0.07 0.00 0.00 59.98 59.88 3kfr h ARG 87 Cb 0.97 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.01 3kfr h ARG 87 CO 0.30 0.09 0.18 -2.95 -1.07 0.00 0.00 179.97 176.52 3kfr h ASN 88 N 0.00 0.09 0.00 7.04 -1.07 -1.78 -1.71 115.58 118.16 3kfr h ASN 88 Ca -0.00 -0.00 -0.37 0.00 0.07 0.00 0.00 56.30 56.00 3kfr h ASN 88 Cb 0.19 -0.02 -0.07 0.00 -2.07 0.00 0.00 38.32 36.36 3kfr h ASN 88 CO 0.01 0.06 -2.39 0.18 0.07 0.00 0.00 177.43 175.36 3kfr n LEU 89 N -4.48 0.72 -0.25 6.14 4.77 -0.69 -4.35 117.00 118.86 3kfr n LEU 89 Ca 0.03 -0.03 0.05 0.00 -0.03 0.00 0.00 56.01 56.02 3kfr n LEU 89 Cb 0.27 0.16 0.29 0.00 -2.33 0.00 0.00 43.42 41.80 3kfr n LEU 89 CO 0.35 0.60 1.23 -0.07 -1.33 0.00 0.00 177.39 178.17 3kfr h LEU 90 N 0.00 0.80 -1.23 2.23 3.38 -0.96 -1.26 115.31 118.27 3kfr h LEU 90 Ca -0.55 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.37 3kfr h LEU 90 Cb 2.15 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 42.71 3kfr h LEU 90 CO 0.00 0.52 -0.07 0.71 0.09 0.00 0.00 178.44 179.69 3kfr h THR 91 N 0.92 1.20 0.00 0.22 1.35 -1.53 -1.97 112.91 113.09 3kfr h THR 91 Ca 0.35 -0.86 -0.04 0.00 -0.55 0.00 0.00 66.41 65.30 3kfr h THR 91 Cb 0.19 1.08 -0.01 0.00 -1.73 0.00 0.00 68.15 67.69 3kfr h THR 91 CO -0.12 0.28 -0.21 1.56 -0.25 0.00 0.00 175.52 176.78 3kfr h GLN 92 N 0.42 0.00 -0.38 4.72 1.08 -1.43 -2.37 115.11 117.15 3kfr h GLN 92 Ca 0.08 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.28 3kfr h GLN 92 Cb 0.39 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.82 3kfr h GLN 92 CO 0.02 0.21 0.00 0.44 -0.95 0.00 0.00 178.83 178.55 3kfr n ILE 93 N -3.76 0.53 -2.27 2.54 -5.35 -1.09 -4.89 119.36 105.06 3kfr n ILE 93 Ca -0.02 -0.76 -0.09 0.00 -0.27 0.00 0.00 62.75 61.61 3kfr n ILE 93 Cb 0.32 0.95 0.00 0.00 -1.74 0.00 0.00 39.64 39.17 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 1.39 0.03 3.73 3.28 0.00 -0.89 -4.99 105.19 107.73 3kfr n GLY 94 Ca 0.18 -0.47 -0.41 0.00 0.00 0.00 0.00 46.02 45.32 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 0.29 1.19 0.00 0.00 -4.23 -1.26 -4.73 115.64 106.90 3kfr s THR 96 Ca 0.55 -1.81 -0.17 0.00 -1.18 0.00 0.00 61.69 59.07 3kfr s THR 96 Cb -0.31 -1.59 -0.06 0.00 1.34 0.00 0.00 72.50 71.88 3kfr s THR 96 CO 0.34 -0.56 0.48 -0.76 -0.54 0.00 0.00 174.62 173.58 3kfr s LEU 97 N -2.69 4.45 -0.04 4.79 1.43 -1.26 -5.09 118.68 120.28 3kfr s LEU 97 Ca 0.11 1.04 0.00 0.00 -1.03 0.00 0.00 54.13 54.25 3kfr s LEU 97 Cb -0.02 -2.72 0.03 0.00 0.03 0.00 0.00 46.19 43.50 3kfr s LEU 97 CO 0.02 0.24 -0.00 0.20 0.23 0.00 0.00 176.35 177.03 3kfr s ASN 98 N -0.73 0.68 0.00 2.29 0.01 -1.26 -5.29 114.94 110.64 3kfr s ASN 98 Ca 0.26 -0.04 0.00 0.00 -0.71 0.00 0.00 52.86 52.37 3kfr s ASN 98 Cb -0.17 -0.27 0.00 0.00 0.41 0.00 0.00 41.25 41.22 3kfr s ASN 98 CO 0.15 -0.12 0.00 2.22 -1.51 0.00 0.00 177.10 177.84