#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kf1 s GLN 2 N 0.00 3.37 -0.21 0.54 0.74 -1.26 -5.09 119.66 117.75 3kf1 s GLN 2 Ca 0.00 -0.67 -0.01 0.00 0.05 0.00 0.00 55.36 54.73 3kf1 s GLN 2 Cb 0.00 -2.73 0.01 0.00 1.10 0.00 0.00 33.01 31.39 3kf1 s GLN 2 CO 0.00 0.10 -0.12 0.42 -0.55 0.00 0.00 175.29 175.14 3kf1 s ILE 3 N 0.67 2.66 0.82 -2.34 1.01 -1.26 -5.11 121.20 117.64 3kf1 s ILE 3 Ca -0.06 -0.82 -0.10 0.00 0.00 0.00 0.00 60.65 59.67 3kf1 s ILE 3 Cb -0.15 -2.21 0.12 0.00 0.01 0.00 0.00 42.46 40.23 3kf1 s ILE 3 CO 0.02 0.42 1.15 0.42 0.00 0.00 0.00 174.94 176.96 3kf1 s THR 4 N 1.36 2.10 -0.13 2.92 -4.23 -1.26 -5.03 115.64 111.36 3kf1 s THR 4 Ca 0.04 -0.16 0.17 0.00 -1.18 0.00 0.00 61.69 60.56 3kf1 s THR 4 Cb -0.14 -2.94 0.29 0.00 1.34 0.00 0.00 72.50 71.04 3kf1 s THR 4 CO -0.08 0.00 1.15 0.18 -0.54 0.00 0.00 174.62 175.33 3kf1 n LEU 5 N -3.28 2.25 0.22 4.79 4.77 -1.26 -4.59 117.00 119.90 3kf1 n LEU 5 Ca 0.11 -3.05 0.05 0.00 -0.03 0.00 0.00 56.01 53.09 3kf1 n LEU 5 Cb 0.60 -0.41 0.48 0.00 -2.33 0.00 0.00 43.42 41.76 3kf1 n LEU 5 CO 0.50 0.75 0.87 -0.50 -1.33 0.00 0.00 177.39 177.68 3kf1 h TRP 6 N 0.11 0.00 -1.79 -1.77 4.06 -2.06 -3.43 115.95 111.06 3kf1 h TRP 6 Ca -0.00 0.00 -0.61 0.00 2.06 0.00 0.00 58.89 60.34 3kf1 h TRP 6 Cb 1.03 0.00 -0.12 0.00 -1.00 0.00 0.00 29.16 29.06 3kf1 h TRP 6 CO 0.08 0.22 -0.62 0.15 -3.56 0.00 0.00 178.44 174.71 3kf1 s LYS 7 N -4.54 1.95 0.38 0.49 1.02 -1.26 -5.10 119.74 112.67 3kf1 s LYS 7 Ca -0.04 -1.97 -0.28 0.00 0.02 0.00 0.00 55.97 53.71 3kf1 s LYS 7 Cb 0.15 -1.74 -0.10 0.00 -0.52 0.00 0.00 37.83 35.62 3kf1 s LYS 7 CO 0.70 0.04 1.44 1.03 -0.92 0.00 0.00 175.35 177.64 3kf1 s ARG 8 N -3.69 4.11 -1.40 1.68 0.52 -1.26 -4.85 118.95 114.05 3kf1 s ARG 8 Ca 0.35 2.47 -0.14 0.00 -0.52 0.00 0.00 55.73 57.89 3kf1 s ARG 8 Cb 0.05 -2.95 0.06 0.00 0.52 0.00 0.00 34.95 32.63 3kf1 s ARG 8 CO 0.18 -0.50 2.07 -0.35 0.02 0.00 0.00 175.30 176.73 3kf1 n PRO 9 N 0.44 3.01 -3.26 3.54 -0.04 -1.26 -4.92 135.00 132.51 3kf1 n PRO 9 Ca 0.01 -2.86 -0.39 0.00 -0.04 0.00 0.00 63.50 60.23 3kf1 n PRO 9 Cb 0.40 -3.30 -0.06 0.00 -0.04 0.00 0.00 33.50 30.50 3kf1 n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kf1 s LEU 10 N 2.40 4.20 0.27 1.53 1.43 -1.26 -1.04 118.68 126.21 3kf1 s LEU 10 Ca 0.48 0.74 0.04 0.00 -1.03 0.00 0.00 54.13 54.36 3kf1 s LEU 10 Cb 0.11 -2.72 -0.06 0.00 0.03 0.00 0.00 46.19 43.55 3kf1 s LEU 10 CO -0.04 -0.12 0.02 0.68 0.23 0.00 0.00 176.35 177.12 3kf1 s VAL 11 N 1.27 1.12 -0.04 -1.59 -7.23 0.00 -4.94 120.40 109.00 3kf1 s VAL 11 Ca 0.25 -2.03 -0.17 0.00 -1.81 0.00 0.00 61.98 58.22 3kf1 s VAL 11 Cb -0.15 -2.55 -0.05 0.00 0.56 0.00 0.00 36.38 34.19 3kf1 s VAL 11 CO 0.10 -0.17 0.48 -0.89 -0.31 0.00 0.00 175.10 174.30 3kf1 s THR 12 N -3.36 5.03 0.35 5.32 2.01 -1.26 -1.15 115.64 122.58 3kf1 s THR 12 Ca 0.32 0.98 0.09 0.00 0.31 0.00 0.00 61.69 63.39 3kf1 s THR 12 Cb 0.07 -3.80 -0.07 0.00 0.01 0.00 0.00 72.50 68.71 3kf1 s THR 12 CO 0.12 0.46 -0.07 0.27 -0.69 0.00 0.00 174.62 174.71 3kf1 s ILE 13 N -0.33 2.10 -0.06 1.82 -4.36 0.17 -1.45 121.20 119.09 3kf1 s ILE 13 Ca 0.26 -2.16 0.01 0.00 -0.26 0.00 0.00 60.65 58.51 3kf1 s ILE 13 Cb -0.17 -2.69 0.02 0.00 1.25 0.00 0.00 42.46 40.88 3kf1 s ILE 13 CO 0.13 -0.17 -0.06 -0.75 0.24 0.00 0.00 174.94 174.32 3kf1 s LYS 14 N -3.65 1.10 -0.06 0.37 2.20 -0.09 -1.68 119.74 117.92 3kf1 s LYS 14 Ca 0.33 -0.19 -0.04 0.00 -0.36 0.00 0.00 55.97 55.71 3kf1 s LYS 14 Cb 0.04 -1.06 0.03 0.00 -1.51 0.00 0.00 37.83 35.34 3kf1 s LYS 14 CO 0.16 -0.08 0.15 -1.50 -0.36 0.00 0.00 175.35 173.73 3kf1 s ILE 15 N 0.97 -0.03 -1.42 5.43 2.07 -0.48 -1.33 121.20 126.41 3kf1 s ILE 15 Ca -0.10 0.11 -0.06 0.00 -1.41 0.00 0.00 60.65 59.19 3kf1 s ILE 15 Cb -0.14 -0.24 0.03 0.00 0.13 0.00 0.00 42.46 42.24 3kf1 s ILE 15 CO 0.00 0.05 0.53 0.61 -1.91 0.00 0.00 174.94 174.22 3kf1 n GLY 16 N 3.76 -0.51 2.97 1.50 0.00 -1.26 -1.39 105.19 110.26 3kf1 n GLY 16 Ca -0.21 0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.92 3kf1 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kf1 n GLY 17 N -1.34 0.60 3.49 -0.02 0.00 -1.26 -5.02 105.19 101.64 3kf1 n GLY 17 Ca -0.07 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.61 3kf1 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kf1 s GLN 18 N -0.38 2.96 0.22 1.61 -0.21 -0.49 -5.11 119.66 118.27 3kf1 s GLN 18 Ca 0.00 -0.62 -0.28 0.00 0.02 0.00 0.00 55.36 54.48 3kf1 s GLN 18 Cb 0.00 -2.58 -0.09 0.00 1.00 0.00 0.00 33.01 31.34 3kf1 s GLN 18 CO 0.00 0.49 0.89 -0.51 -2.12 0.00 0.00 175.29 174.04 3kf1 s LEU 19 N -0.35 4.61 0.11 2.90 1.43 -1.26 -1.38 118.68 124.74 3kf1 s LEU 19 Ca 0.04 1.85 -0.02 0.00 -1.03 0.00 0.00 54.13 54.97 3kf1 s LEU 19 Cb -0.12 -3.54 -0.04 0.00 0.03 0.00 0.00 46.19 42.52 3kf1 s LEU 19 CO 0.02 0.16 0.05 -0.54 0.23 0.00 0.00 176.35 176.27 3kf1 s LYS 20 N -1.23 0.85 -0.07 1.70 1.02 -0.68 -5.00 119.74 116.32 3kf1 s LYS 20 Ca 0.40 -1.35 -0.05 0.00 0.02 0.00 0.00 55.97 54.99 3kf1 s LYS 20 Cb -0.25 0.24 -0.04 0.00 -0.52 0.00 0.00 37.83 37.27 3kf1 s LYS 20 CO 0.30 -0.23 0.14 -2.00 -0.92 0.00 0.00 175.35 172.64 3kf1 s GLU 21 N -4.00 3.37 0.04 1.68 2.12 -1.26 -0.66 118.70 119.99 3kf1 s GLU 21 Ca 0.18 -0.24 -0.11 0.00 0.36 0.00 0.00 54.97 55.16 3kf1 s GLU 21 Cb 0.07 -3.10 0.01 0.00 0.26 0.00 0.00 34.13 31.37 3kf1 s GLU 21 CO -0.02 0.73 0.23 0.00 -0.54 0.00 0.00 175.26 175.66 3kf1 s ALA 22 N -1.12 -0.47 -0.20 6.30 0.00 -0.30 -4.47 121.76 121.51 3kf1 s ALA 22 Ca 0.19 -0.16 -0.17 0.00 0.00 0.00 0.00 51.96 51.82 3kf1 s ALA 22 Cb -0.12 0.27 -0.04 0.00 0.00 0.00 0.00 23.12 23.24 3kf1 s ALA 22 CO 0.09 -0.37 0.43 -1.17 0.00 0.00 0.00 175.76 174.75 3kf1 s LEU 23 N -2.01 4.16 -0.31 0.00 2.96 0.06 -0.82 118.68 122.72 3kf1 s LEU 23 Ca -0.06 0.57 -0.29 0.00 -0.22 0.00 0.00 54.13 54.14 3kf1 s LEU 23 Cb -0.01 -2.58 -0.01 0.00 0.50 0.00 0.00 46.19 44.09 3kf1 s LEU 23 CO -0.03 -0.10 1.52 -0.76 -1.32 0.00 0.00 176.35 175.66 3kf1 s LEU 24 N 1.37 3.74 -0.40 -0.68 1.43 -0.21 -0.86 118.68 123.08 3kf1 s LEU 24 Ca 0.21 1.27 0.03 0.00 -1.03 0.00 0.00 54.13 54.60 3kf1 s LEU 24 Cb -0.15 -3.53 0.11 0.00 0.03 0.00 0.00 46.19 42.65 3kf1 s LEU 24 CO 0.09 -1.34 0.14 -0.62 0.23 0.00 0.00 176.35 174.85 3kf1 s ASP 25 N 4.14 4.34 0.02 2.29 2.15 -0.22 -4.80 116.67 124.58 3kf1 s ASP 25 Ca 0.67 -2.37 0.19 0.00 0.43 0.00 0.00 52.55 51.47 3kf1 s ASP 25 Cb -0.20 -1.40 0.82 0.00 -0.30 0.00 0.00 42.92 41.84 3kf1 s ASP 25 CO 0.29 -0.33 1.62 0.35 -0.17 0.00 0.00 175.17 176.93 3kf1 n THR 26 N 3.94 0.69 1.62 1.71 -2.24 -1.26 -2.06 114.28 116.69 3kf1 n THR 26 Ca 0.04 0.17 0.13 0.00 -2.27 0.00 0.00 64.05 62.12 3kf1 n THR 26 Cb 0.38 -0.85 0.60 0.00 -2.10 0.00 0.00 70.33 68.36 3kf1 n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kf1 n GLY 27 N 0.46 -0.30 3.41 3.38 0.00 -1.26 -4.81 105.19 106.07 3kf1 n GLY 27 Ca 0.04 -0.34 -0.34 0.00 0.00 0.00 0.00 46.02 45.38 3kf1 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kf1 s ALA 28 N -1.96 2.88 0.31 4.61 0.00 -0.87 -4.99 121.76 121.74 3kf1 s ALA 28 Ca 0.38 -0.97 0.02 0.00 0.00 0.00 0.00 51.96 51.39 3kf1 s ALA 28 Cb 0.20 -1.58 0.51 0.00 0.00 0.00 0.00 23.12 22.24 3kf1 s ALA 28 CO 0.31 -0.05 1.84 -0.44 0.00 0.00 0.00 175.76 177.42 3kf1 h ASP 29 N 7.30 0.60 -2.48 0.00 3.32 -1.87 0.67 116.42 123.96 3kf1 h ASP 29 Ca -0.34 -0.12 -0.55 0.00 0.02 0.00 0.00 57.03 56.04 3kf1 h ASP 29 Cb 1.18 -0.16 -0.14 0.00 0.22 0.00 0.00 39.33 40.44 3kf1 h ASP 29 CO 0.60 0.66 -0.65 -1.81 -1.72 0.00 0.00 179.24 176.32 3kf1 s ASP 30 N -6.69 3.17 -0.17 6.45 1.01 -1.26 -2.29 116.67 116.88 3kf1 s ASP 30 Ca -0.08 -1.25 -0.11 0.00 0.71 0.00 0.00 52.55 51.81 3kf1 s ASP 30 Cb 0.15 -0.25 -0.05 0.00 1.01 0.00 0.00 42.92 43.79 3kf1 s ASP 30 CO 0.78 -0.37 0.18 -0.89 0.21 0.00 0.00 175.17 175.09 3kf1 s THR 31 N -2.89 5.38 -0.10 -1.27 2.01 -1.26 -3.17 115.64 114.34 3kf1 s THR 31 Ca 0.32 0.31 -0.01 0.00 0.31 0.00 0.00 61.69 62.62 3kf1 s THR 31 Cb 0.05 -3.51 0.03 0.00 0.01 0.00 0.00 72.50 69.08 3kf1 s THR 31 CO 0.15 0.46 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.81 3kf1 s VAL 32 N 0.13 0.73 0.16 3.82 1.01 -0.55 -0.71 120.40 125.00 3kf1 s VAL 32 Ca 0.12 -0.13 0.07 0.00 0.00 0.00 0.00 61.98 62.04 3kf1 s VAL 32 Cb -0.12 -0.83 -0.04 0.00 0.00 0.00 0.00 36.38 35.39 3kf1 s VAL 32 CO 0.01 0.29 -0.03 -0.76 0.00 0.00 0.00 175.10 174.61 3kf1 s LEU 33 N 1.82 3.23 0.86 3.92 1.43 0.84 -0.52 118.68 130.26 3kf1 s LEU 33 Ca 0.05 -0.41 -0.11 0.00 -1.03 0.00 0.00 54.13 52.63 3kf1 s LEU 33 Cb -0.13 -1.92 0.11 0.00 0.03 0.00 0.00 46.19 44.29 3kf1 s LEU 33 CO -0.07 0.11 1.14 -1.61 0.23 0.00 0.00 176.35 176.15 3kf1 s GLU 34 N -2.77 1.44 -0.13 1.70 2.02 -1.26 -1.97 118.70 117.73 3kf1 s GLU 34 Ca 0.26 1.48 -0.41 0.00 0.02 0.00 0.00 54.97 56.32 3kf1 s GLU 34 Cb -0.10 -1.78 -0.19 0.00 0.10 0.00 0.00 34.13 32.16 3kf1 s GLU 34 CO 0.17 -2.31 1.31 0.39 0.02 0.00 0.00 175.26 174.84 3kf1 n GLU 35 N -3.89 0.29 -3.70 1.61 -0.58 -1.24 -4.63 120.64 108.50 3kf1 n GLU 35 Ca 0.11 0.11 -0.06 0.00 -0.42 0.00 0.00 57.16 56.90 3kf1 n GLU 35 Cb 0.52 -1.65 -0.02 0.00 -0.57 0.00 0.00 31.44 29.73 3kf1 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kf1 s MET 36 N 1.13 1.24 -0.16 3.49 0.23 -1.26 -5.06 119.30 118.92 3kf1 s MET 36 Ca 0.94 -0.64 -0.10 0.00 -1.03 0.00 0.00 55.69 54.86 3kf1 s MET 36 Cb -1.26 0.45 -0.05 0.00 -1.53 0.00 0.00 34.83 32.45 3kf1 s MET 36 CO 0.62 -0.56 0.17 -0.80 -2.03 0.00 0.00 175.02 172.42 3kf1 s ASN 37 N -2.84 6.32 0.21 -1.18 -0.87 -1.26 -5.06 114.94 110.26 3kf1 s ASN 37 Ca 0.10 0.38 0.09 0.00 -1.57 0.00 0.00 52.86 51.85 3kf1 s ASN 37 Cb -0.02 -2.10 -0.05 0.00 -0.02 0.00 0.00 41.25 39.06 3kf1 s ASN 37 CO -0.00 0.24 -0.17 -0.76 -2.57 0.00 0.00 177.10 173.85 3kf1 s LEU 38 N -0.11 2.52 0.51 0.60 1.43 -1.26 -5.04 118.68 117.33 3kf1 s LEU 38 Ca 0.12 -0.97 -0.19 0.00 -1.03 0.00 0.00 54.13 52.06 3kf1 s LEU 38 Cb -0.12 -0.81 -0.07 0.00 0.03 0.00 0.00 46.19 45.22 3kf1 s LEU 38 CO 0.01 -0.08 1.04 -2.16 0.23 0.00 0.00 176.35 175.39 3kf1 s PRO 39 N -3.33 3.69 0.88 1.29 0.04 -1.26 -4.94 135.00 131.38 3kf1 s PRO 39 Ca 0.22 1.32 0.00 0.00 0.04 0.00 0.00 61.00 62.57 3kf1 s PRO 39 Cb -0.03 -2.08 0.00 0.00 0.04 0.00 0.00 34.50 32.43 3kf1 s PRO 39 CO 0.08 -0.52 0.00 0.41 0.04 0.00 0.00 177.00 177.01 3kf1 n GLY 40 N -0.44 -1.87 3.92 0.56 0.00 -1.26 -4.94 105.19 101.16 3kf1 n GLY 40 Ca 0.09 -1.60 -0.27 0.00 0.00 0.00 0.00 46.02 44.24 3kf1 n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kf1 s ARG 41 N 0.00 3.56 0.30 1.61 0.52 -1.26 -5.11 118.95 118.57 3kf1 s ARG 41 Ca 0.00 -0.07 0.08 0.00 -0.52 0.00 0.00 55.73 55.22 3kf1 s ARG 41 Cb 0.00 -2.59 -0.06 0.00 0.52 0.00 0.00 34.95 32.82 3kf1 s ARG 41 CO 0.00 0.10 -0.08 1.67 0.02 0.00 0.00 175.30 177.00 3kf1 s TRP 42 N -2.31 2.11 0.14 -0.53 1.48 -1.26 -4.66 118.94 113.90 3kf1 s TRP 42 Ca 0.43 -0.60 0.04 0.00 -1.06 0.00 0.00 56.10 54.91 3kf1 s TRP 42 Cb -0.10 -1.18 -0.04 0.00 -1.16 0.00 0.00 33.47 30.99 3kf1 s TRP 42 CO 0.35 0.41 -0.11 -1.59 -4.06 0.00 0.00 176.95 171.96 3kf1 s LYS 43 N -3.67 1.02 0.37 3.25 -2.85 -0.69 -4.92 119.74 112.25 3kf1 s LYS 43 Ca 0.30 -1.38 -0.25 0.00 -1.00 0.00 0.00 55.97 53.64 3kf1 s LYS 43 Cb 0.03 -0.64 -0.10 0.00 -2.06 0.00 0.00 37.83 35.06 3kf1 s LYS 43 CO 0.13 0.09 0.98 -1.25 0.10 0.00 0.00 175.35 175.40 3kf1 s PRO 44 N -3.48 4.38 -0.06 1.78 0.04 -1.26 0.02 135.00 136.42 3kf1 s PRO 44 Ca 0.14 1.36 -0.06 0.00 0.04 0.00 0.00 61.00 62.48 3kf1 s PRO 44 Cb 0.01 -2.61 0.02 0.00 0.04 0.00 0.00 34.50 31.95 3kf1 s PRO 44 CO 0.01 0.08 0.17 0.21 0.04 0.00 0.00 177.00 177.51 3kf1 s LYS 45 N -2.38 0.22 -0.15 4.56 2.20 -0.72 -4.82 119.74 118.65 3kf1 s LYS 45 Ca 0.55 0.18 -0.05 0.00 -0.36 0.00 0.00 55.97 56.29 3kf1 s LYS 45 Cb -0.18 0.11 -0.03 0.00 -1.51 0.00 0.00 37.83 36.21 3kf1 s LYS 45 CO 0.23 -0.03 -0.00 -1.64 -0.36 0.00 0.00 175.35 173.55 3kf1 s MET 46 N -0.03 3.68 0.16 4.03 -1.94 -1.26 -0.95 119.30 122.98 3kf1 s MET 46 Ca -0.01 -0.45 0.08 0.00 -1.71 0.00 0.00 55.69 53.60 3kf1 s MET 46 Cb -0.02 -2.99 -0.04 0.00 2.01 0.00 0.00 34.83 33.79 3kf1 s MET 46 CO 0.00 0.32 -0.17 0.96 -0.01 0.00 0.00 175.02 176.12 3kf1 s ILE 47 N 0.19 1.70 -0.06 2.53 -4.36 -0.58 -4.98 121.20 115.64 3kf1 s ILE 47 Ca 0.00 -1.88 0.04 0.00 -0.26 0.00 0.00 60.65 58.55 3kf1 s ILE 47 Cb -0.13 -1.78 -0.02 0.00 1.25 0.00 0.00 42.46 41.78 3kf1 s ILE 47 CO 0.02 -0.35 -0.15 -0.83 0.24 0.00 0.00 174.94 173.87 3kf1 s GLY 48 N -2.63 1.51 0.00 6.27 0.00 -1.26 -0.77 107.32 110.43 3kf1 s GLY 48 Ca 0.14 -0.98 0.00 0.00 0.00 0.00 0.00 44.72 43.88 3kf1 s GLY 48 CO 0.06 -0.72 0.00 0.61 0.00 0.00 0.00 173.10 173.05 3kf1 n GLY 49 N 2.44 5.30 0.36 0.20 0.00 -0.21 -5.00 105.19 108.28 3kf1 n GLY 49 Ca -0.17 -1.76 0.06 0.00 0.00 0.00 0.00 46.02 44.15 3kf1 n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3kf1 h ILE 50 N 0.44 1.02 -0.18 -0.61 6.09 -2.02 -2.85 117.51 119.41 3kf1 h ILE 50 Ca 0.00 -0.27 0.00 0.00 -1.37 0.00 0.00 64.86 63.22 3kf1 h ILE 50 Cb 0.00 0.15 0.00 0.00 0.47 0.00 0.00 36.82 37.44 3kf1 h ILE 50 CO 0.00 0.15 0.00 0.61 -3.07 0.00 0.00 178.15 175.84 3kf1 n GLY 51 N -1.44 1.04 0.00 8.18 0.00 -1.26 -5.07 105.19 106.64 3kf1 n GLY 51 Ca 0.11 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 45.49 3kf1 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kf1 n GLY 52 N 1.36 0.45 3.64 -0.02 0.00 -1.08 -5.10 105.19 104.43 3kf1 n GLY 52 Ca 0.17 -2.04 -0.32 0.00 0.00 0.00 0.00 46.02 43.83 3kf1 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kf1 s PHE 53 N -0.79 2.98 0.12 1.61 0.40 -1.26 -1.04 117.98 120.00 3kf1 s PHE 53 Ca 0.00 0.02 0.04 0.00 -0.60 0.00 0.00 56.93 56.38 3kf1 s PHE 53 Cb 0.00 -1.63 -0.04 0.00 0.51 0.00 0.00 43.02 41.86 3kf1 s PHE 53 CO 0.00 0.42 -0.10 0.96 0.70 0.00 0.00 175.22 177.20 3kf1 s ILE 54 N -1.05 1.01 -0.07 0.64 -4.36 0.05 -4.99 121.20 112.42 3kf1 s ILE 54 Ca 0.19 -1.87 -0.15 0.00 -0.26 0.00 0.00 60.65 58.56 3kf1 s ILE 54 Cb -0.11 -1.62 -0.05 0.00 1.25 0.00 0.00 42.46 41.92 3kf1 s ILE 54 CO 0.09 -0.69 0.38 -0.54 0.24 0.00 0.00 174.94 174.42 3kf1 s LYS 55 N -3.36 4.04 0.19 0.37 1.02 -1.26 -1.53 119.74 119.21 3kf1 s LYS 55 Ca 0.11 0.31 0.02 0.00 0.02 0.00 0.00 55.97 56.43 3kf1 s LYS 55 Cb 0.01 -3.31 -0.05 0.00 -0.52 0.00 0.00 37.83 33.96 3kf1 s LYS 55 CO -0.00 0.49 0.02 0.14 -0.92 0.00 0.00 175.35 175.08 3kf1 s VAL 56 N -0.39 0.65 -0.20 3.17 -7.23 -0.12 -4.69 120.40 111.58 3kf1 s VAL 56 Ca 0.22 -1.98 -0.16 0.00 -1.81 0.00 0.00 61.98 58.24 3kf1 s VAL 56 Cb -0.15 -2.22 -0.04 0.00 0.56 0.00 0.00 36.38 34.53 3kf1 s VAL 56 CO 0.10 -0.39 0.41 -0.13 -0.31 0.00 0.00 175.10 174.79 3kf1 s ARG 57 N -3.94 4.18 -0.25 4.82 0.52 -0.27 -1.76 118.95 122.25 3kf1 s ARG 57 Ca 0.27 0.23 -0.15 0.00 -0.52 0.00 0.00 55.73 55.56 3kf1 s ARG 57 Cb 0.06 -3.54 -0.04 0.00 0.52 0.00 0.00 34.95 31.96 3kf1 s ARG 57 CO 0.06 -0.04 0.36 -1.14 0.02 0.00 0.00 175.30 174.56 3kf1 s GLN 58 N 1.32 4.05 -0.15 3.54 0.74 0.10 -0.79 119.66 128.48 3kf1 s GLN 58 Ca 0.20 0.05 -0.03 0.00 0.05 0.00 0.00 55.36 55.63 3kf1 s GLN 58 Cb -0.15 -3.62 -0.02 0.00 1.10 0.00 0.00 33.01 30.31 3kf1 s GLN 58 CO 0.08 -0.21 -0.06 0.71 -0.55 0.00 0.00 175.29 175.26 3kf1 s TYR 59 N 1.85 2.97 0.22 1.67 1.51 -0.37 -1.70 117.35 123.51 3kf1 s TYR 59 Ca 0.15 -0.39 0.05 0.00 -1.01 0.00 0.00 57.07 55.88 3kf1 s TYR 59 Cb -0.15 -1.93 -0.03 0.00 -0.11 0.00 0.00 41.96 39.73 3kf1 s TYR 59 CO 0.09 -0.08 0.29 -0.51 -1.11 0.00 0.00 175.55 174.23 3kf1 s ASP 60 N 0.36 6.08 -1.33 2.29 1.01 -1.26 -0.88 116.67 122.95 3kf1 s ASP 60 Ca -0.06 0.00 -0.02 0.00 0.71 0.00 0.00 52.55 53.18 3kf1 s ASP 60 Cb -0.15 -1.73 0.01 0.00 1.01 0.00 0.00 42.92 42.06 3kf1 s ASP 60 CO 0.04 -0.03 0.80 1.67 0.21 0.00 0.00 175.17 177.85 3kf1 n GLN 61 N -1.12 -5.35 -3.64 8.23 7.27 -1.16 -4.91 117.38 116.70 3kf1 n GLN 61 Ca -0.08 0.65 -0.36 0.00 0.07 0.00 0.00 57.00 57.28 3kf1 n GLN 61 Cb 0.56 -5.34 -0.07 0.00 2.41 0.00 0.00 30.24 27.81 3kf1 n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3kf1 s ILE 62 N -3.56 5.33 -0.06 1.69 -1.09 -0.14 -4.72 121.20 118.65 3kf1 s ILE 62 Ca 0.12 0.44 -0.29 0.00 -2.23 0.00 0.00 60.65 58.69 3kf1 s ILE 62 Cb -0.06 -3.56 -0.02 0.00 -1.58 0.00 0.00 42.46 37.24 3kf1 s ILE 62 CO 0.80 0.47 0.96 -0.76 -1.23 0.00 0.00 174.94 175.18 3kf1 s LEU 63 N -0.05 4.30 -0.09 2.97 2.01 -1.26 -1.47 118.68 125.10 3kf1 s LEU 63 Ca 0.15 1.54 -0.06 0.00 0.01 0.00 0.00 54.13 55.77 3kf1 s LEU 63 Cb -0.13 -3.50 0.03 0.00 0.01 0.00 0.00 46.19 42.60 3kf1 s LEU 63 CO 0.04 -0.33 0.22 -0.51 1.01 0.00 0.00 176.35 176.77 3kf1 s ILE 64 N 1.48 -0.02 -0.12 -0.59 2.07 -0.53 -4.49 121.20 118.99 3kf1 s ILE 64 Ca 0.48 0.06 -0.03 0.00 -1.41 0.00 0.00 60.65 59.75 3kf1 s ILE 64 Cb -0.19 -0.32 -0.03 0.00 0.13 0.00 0.00 42.46 42.04 3kf1 s ILE 64 CO 0.22 0.02 -0.01 -0.70 -1.91 0.00 0.00 174.94 172.56 3kf1 s GLU 65 N 0.55 3.33 -0.18 3.50 2.12 -0.44 -0.66 118.70 126.92 3kf1 s GLU 65 Ca -0.04 -0.45 0.00 0.00 0.36 0.00 0.00 54.97 54.85 3kf1 s GLU 65 Cb -0.05 -2.87 0.04 0.00 0.26 0.00 0.00 34.13 31.51 3kf1 s GLU 65 CO -0.03 0.49 -0.08 0.42 -0.54 0.00 0.00 175.26 175.52 3kf1 s ILE 66 N -0.29 1.40 -1.65 -3.70 1.01 0.31 -0.92 121.20 117.36 3kf1 s ILE 66 Ca 0.06 -0.82 -0.17 0.00 0.00 0.00 0.00 60.65 59.72 3kf1 s ILE 66 Cb -0.12 -1.51 0.14 0.00 0.01 0.00 0.00 42.46 40.97 3kf1 s ILE 66 CO 0.02 0.17 0.83 0.00 0.00 0.00 0.00 174.94 175.96 3kf1 n GLY 68 N -1.49 1.66 3.76 0.00 0.00 -1.26 -5.04 105.19 102.82 3kf1 n GLY 68 Ca 0.06 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.71 3kf1 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kf1 s HIS 69 N -3.38 3.50 0.06 1.61 4.02 -0.09 -5.06 115.29 115.95 3kf1 s HIS 69 Ca 0.00 0.62 -0.20 0.00 1.02 0.00 0.00 55.06 56.49 3kf1 s HIS 69 Cb 0.00 -2.28 -0.06 0.00 -1.02 0.00 0.00 32.58 29.22 3kf1 s HIS 69 CO 0.00 0.35 0.60 0.15 1.02 0.00 0.00 174.74 176.86 3kf1 s LYS 70 N 0.11 4.28 0.09 1.40 1.02 -1.26 -0.53 119.74 124.85 3kf1 s LYS 70 Ca 0.17 0.79 0.03 0.00 0.02 0.00 0.00 55.97 56.98 3kf1 s LYS 70 Cb -0.13 -3.27 -0.04 0.00 -0.52 0.00 0.00 37.83 33.87 3kf1 s LYS 70 CO 0.05 0.54 -0.08 0.00 -0.92 0.00 0.00 175.35 174.93 3kf1 s ALA 71 N -0.82 1.02 -0.15 5.17 0.00 0.17 -4.82 121.76 122.34 3kf1 s ALA 71 Ca 0.31 -1.22 -0.04 0.00 0.00 0.00 0.00 51.96 51.00 3kf1 s ALA 71 Cb -0.20 0.08 0.06 0.00 0.00 0.00 0.00 23.12 23.06 3kf1 s ALA 71 CO 0.19 -0.11 0.10 0.42 0.00 0.00 0.00 175.76 176.36 3kf1 s ILE 72 N -2.83 -0.12 0.00 0.00 1.01 -1.26 -1.46 121.20 116.54 3kf1 s ILE 72 Ca 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 60.65 60.68 3kf1 s ILE 72 Cb -0.00 -0.50 0.00 0.00 0.01 0.00 0.00 42.46 41.97 3kf1 s ILE 72 CO -0.02 -0.18 0.00 0.61 0.00 0.00 0.00 174.94 175.35 3kf1 n GLY 73 N 5.29 1.17 3.74 6.18 0.00 -0.54 -4.78 105.19 116.25 3kf1 n GLY 73 Ca -0.06 -0.83 -0.41 0.00 0.00 0.00 0.00 46.02 44.72 3kf1 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kf1 s THR 74 N -2.40 4.03 -0.07 2.61 2.01 -1.26 -0.96 115.64 119.59 3kf1 s THR 74 Ca 0.00 1.77 0.02 0.00 0.31 0.00 0.00 61.69 63.78 3kf1 s THR 74 Cb 0.00 -4.13 0.02 0.00 0.01 0.00 0.00 72.50 68.40 3kf1 s THR 74 CO 0.00 0.31 -0.10 -0.69 -0.69 0.00 0.00 174.62 173.45 3kf1 s VAL 75 N -0.30 1.02 -0.02 3.82 1.01 -0.05 -4.51 120.40 121.37 3kf1 s VAL 75 Ca 0.48 -0.38 -0.09 0.00 0.00 0.00 0.00 61.98 61.99 3kf1 s VAL 75 Cb -0.28 -0.96 -0.05 0.00 0.00 0.00 0.00 36.38 35.09 3kf1 s VAL 75 CO 0.34 0.34 0.28 -0.76 0.00 0.00 0.00 175.10 175.29 3kf1 s LEU 76 N 0.91 4.40 -0.06 3.92 1.43 0.11 -1.24 118.68 128.16 3kf1 s LEU 76 Ca -0.10 0.65 0.05 0.00 -1.03 0.00 0.00 54.13 53.70 3kf1 s LEU 76 Cb -0.15 -2.53 -0.00 0.00 0.03 0.00 0.00 46.19 43.53 3kf1 s LEU 76 CO 0.01 0.30 -0.20 -0.69 0.23 0.00 0.00 176.35 175.99 3kf1 s VAL 77 N -1.19 1.70 -1.79 -1.59 1.01 0.03 -0.11 120.40 118.46 3kf1 s VAL 77 Ca 0.24 -0.86 0.00 0.00 0.00 0.00 0.00 61.98 61.36 3kf1 s VAL 77 Cb -0.14 -1.46 0.00 0.00 0.00 0.00 0.00 36.38 34.78 3kf1 s VAL 77 CO 0.13 0.48 0.00 0.61 0.00 0.00 0.00 175.10 176.32 3kf1 n GLY 78 N 3.17 -1.27 2.31 4.51 0.00 -0.83 -1.11 105.19 111.96 3kf1 n GLY 78 Ca -0.18 -0.95 -0.34 0.00 0.00 0.00 0.00 46.02 44.54 3kf1 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kf1 n PRO 79 N 0.00 3.56 -2.62 1.61 -0.04 -1.26 -3.63 135.00 132.63 3kf1 n PRO 79 Ca 0.00 -2.28 -0.36 0.00 -0.04 0.00 0.00 63.50 60.81 3kf1 n PRO 79 Cb 0.00 -2.60 -0.05 0.00 -0.04 0.00 0.00 33.50 30.81 3kf1 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3kf1 s THR 80 N 1.05 3.88 0.49 0.52 -1.32 -1.26 -4.96 115.64 114.05 3kf1 s THR 80 Ca 0.66 1.44 0.25 0.00 -1.21 0.00 0.00 61.69 62.83 3kf1 s THR 80 Cb 0.21 -3.74 0.30 0.00 -1.51 0.00 0.00 72.50 67.76 3kf1 s THR 80 CO -0.07 0.01 2.13 1.55 -2.21 0.00 0.00 174.62 176.03 3kf1 h PRO 81 N 2.58 0.00 -2.40 7.08 0.13 -1.97 -3.45 132.00 133.97 3kf1 h PRO 81 Ca -0.48 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.57 3kf1 h PRO 81 Cb 1.21 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.14 3kf1 h PRO 81 CO 0.63 0.08 0.01 0.54 -0.23 0.00 0.00 178.00 179.02 3kf1 s VAL 82 N -4.49 0.02 0.16 1.56 0.11 -1.26 -5.09 120.40 111.41 3kf1 s VAL 82 Ca -0.04 -0.18 -0.32 0.00 -2.93 0.00 0.00 61.98 58.52 3kf1 s VAL 82 Cb 0.15 -0.85 -0.10 0.00 -1.53 0.00 0.00 36.38 34.05 3kf1 s VAL 82 CO 0.59 -0.10 1.55 0.20 -3.33 0.00 0.00 175.10 174.02 3kf1 s ASN 83 N -1.19 6.61 -0.11 3.54 0.01 -1.26 -4.76 114.94 117.77 3kf1 s ASN 83 Ca -0.12 2.59 0.03 0.00 -0.71 0.00 0.00 52.86 54.65 3kf1 s ASN 83 Cb -0.02 -2.59 0.01 0.00 0.41 0.00 0.00 41.25 39.05 3kf1 s ASN 83 CO 0.08 -0.81 -0.20 -0.63 -1.51 0.00 0.00 177.10 174.03 3kf1 s ILE 84 N 1.12 1.80 -0.40 0.60 1.01 0.32 -0.76 121.20 124.89 3kf1 s ILE 84 Ca 0.69 -0.84 -0.18 0.00 0.00 0.00 0.00 60.65 60.33 3kf1 s ILE 84 Cb -0.43 -1.59 0.01 0.00 0.01 0.00 0.00 42.46 40.46 3kf1 s ILE 84 CO 0.31 0.50 0.48 -0.63 0.00 0.00 0.00 174.94 175.60 3kf1 s ILE 85 N 0.71 5.04 0.41 2.92 -1.09 -0.04 -1.48 121.20 127.66 3kf1 s ILE 85 Ca -0.11 -0.08 0.00 0.00 -2.23 0.00 0.00 60.65 58.23 3kf1 s ILE 85 Cb -0.16 -4.03 0.08 0.00 -1.58 0.00 0.00 42.46 36.77 3kf1 s ILE 85 CO 0.02 -0.37 0.56 0.61 -1.23 0.00 0.00 174.94 174.53 3kf1 n GLY 86 N 5.01 0.78 0.25 6.18 0.00 -1.19 -1.06 105.19 115.16 3kf1 n GLY 86 Ca -0.06 -2.01 0.08 0.00 0.00 0.00 0.00 46.02 44.03 3kf1 n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kf1 h ARG 87 N 0.00 0.00 -0.27 1.61 3.08 -0.83 -0.42 114.38 117.55 3kf1 h ARG 87 Ca -0.18 0.00 0.03 0.00 0.07 0.00 0.00 59.98 59.89 3kf1 h ARG 87 Cb 0.69 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.73 3kf1 h ARG 87 CO 0.20 0.11 0.18 -2.95 -1.07 0.00 0.00 179.97 176.44 3kf1 h ASN 88 N 0.00 0.21 0.00 7.04 -1.07 -1.72 -1.57 115.58 118.47 3kf1 h ASN 88 Ca -0.00 -0.00 -0.26 0.00 0.07 0.00 0.00 56.30 56.11 3kf1 h ASN 88 Cb 0.20 -0.05 -0.05 0.00 -2.07 0.00 0.00 38.32 36.35 3kf1 h ASN 88 CO 0.01 0.14 -2.13 0.18 0.07 0.00 0.00 177.43 175.71 3kf1 n LEU 89 N -4.49 0.00 -0.20 6.14 4.77 -0.72 -4.12 117.00 118.38 3kf1 n LEU 89 Ca 0.02 0.00 0.05 0.00 -0.03 0.00 0.00 56.01 56.05 3kf1 n LEU 89 Cb 0.17 0.35 0.32 0.00 -2.33 0.00 0.00 43.42 41.93 3kf1 n LEU 89 CO 0.35 0.35 1.22 -0.07 -1.33 0.00 0.00 177.39 177.91 3kf1 h LEU 90 N 0.00 0.72 -0.89 2.23 3.38 -0.91 -1.60 115.31 118.24 3kf1 h LEU 90 Ca -0.39 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.50 3kf1 h LEU 90 Cb 1.85 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 42.43 3kf1 h LEU 90 CO 0.02 0.47 -0.08 0.71 0.09 0.00 0.00 178.44 179.66 3kf1 h THR 91 N 0.83 1.25 -0.26 0.22 1.35 -1.48 -1.22 112.91 113.58 3kf1 h THR 91 Ca 0.32 -1.09 -0.01 0.00 -0.55 0.00 0.00 66.41 65.08 3kf1 h THR 91 Cb 0.20 1.01 -0.01 0.00 -1.73 0.00 0.00 68.15 67.62 3kf1 h THR 91 CO -0.11 0.37 0.13 1.56 -0.25 0.00 0.00 175.52 177.23 3kf1 h GLN 92 N 0.67 0.36 -0.01 4.72 4.20 -1.46 -2.25 115.11 121.34 3kf1 h GLN 92 Ca 0.12 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.80 3kf1 h GLN 92 Cb 0.53 -0.08 0.00 0.00 0.30 0.00 0.00 27.48 28.24 3kf1 h GLN 92 CO 0.03 0.28 -0.09 0.44 -0.67 0.00 0.00 178.83 178.82 3kf1 n ILE 93 N -4.45 0.00 -1.77 2.54 -5.35 -0.98 -4.94 119.36 104.41 3kf1 n ILE 93 Ca 0.01 -0.23 -0.00 0.00 -0.27 0.00 0.00 62.75 62.26 3kf1 n ILE 93 Cb 0.11 0.54 -0.00 0.00 -1.74 0.00 0.00 39.64 38.55 3kf1 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kf1 n GLY 94 N 1.24 0.37 3.72 3.28 0.00 -0.85 -5.03 105.19 107.93 3kf1 n GLY 94 Ca 0.16 -0.93 -0.42 0.00 0.00 0.00 0.00 46.02 44.84 3kf1 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kf1 s THR 96 N 0.45 1.17 -0.13 0.00 -4.23 -1.26 -4.69 115.64 106.95 3kf1 s THR 96 Ca 0.53 -2.06 -0.08 0.00 -1.18 0.00 0.00 61.69 58.89 3kf1 s THR 96 Cb -0.27 -2.22 -0.04 0.00 1.34 0.00 0.00 72.50 71.31 3kf1 s THR 96 CO 0.31 -0.44 0.16 -0.76 -0.54 0.00 0.00 174.62 173.35 3kf1 s LEU 97 N -3.29 4.35 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.60 3kf1 s LEU 97 Ca 0.25 0.45 0.00 0.00 -1.03 0.00 0.00 54.13 53.81 3kf1 s LEU 97 Cb 0.04 -2.11 0.01 0.00 0.03 0.00 0.00 46.19 44.16 3kf1 s LEU 97 CO 0.07 0.35 -0.00 0.20 0.23 0.00 0.00 176.35 177.19 3kf1 s ASN 98 N -0.70 0.24 0.00 2.29 0.01 -1.26 -5.30 114.94 110.23 3kf1 s ASN 98 Ca 0.14 -0.02 0.00 0.00 -0.71 0.00 0.00 52.86 52.27 3kf1 s ASN 98 Cb -0.12 -0.09 0.00 0.00 0.41 0.00 0.00 41.25 41.45 3kf1 s ASN 98 CO 0.03 -0.04 0.00 2.22 -1.51 0.00 0.00 177.10 177.80