#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kf0 s GLN 2 N 0.00 3.26 -0.26 0.54 0.74 -1.26 -5.10 119.66 117.58 3kf0 s GLN 2 Ca 0.00 -0.70 -0.05 0.00 0.05 0.00 0.00 55.36 54.67 3kf0 s GLN 2 Cb 0.00 -2.82 0.01 0.00 1.10 0.00 0.00 33.01 31.29 3kf0 s GLN 2 CO 0.00 -0.14 0.00 0.42 -0.55 0.00 0.00 175.29 175.02 3kf0 s ILE 3 N 1.27 3.52 0.76 -2.34 1.01 -1.26 -5.10 121.20 119.05 3kf0 s ILE 3 Ca 0.03 -0.68 -0.09 0.00 0.00 0.00 0.00 60.65 59.91 3kf0 s ILE 3 Cb -0.14 -2.73 0.08 0.00 0.01 0.00 0.00 42.46 39.68 3kf0 s ILE 3 CO -0.05 0.24 1.10 0.42 0.00 0.00 0.00 174.94 176.65 3kf0 s THR 4 N 1.46 2.14 -0.14 2.92 -4.23 -1.26 -5.03 115.64 111.50 3kf0 s THR 4 Ca 0.03 -0.15 0.17 0.00 -1.18 0.00 0.00 61.69 60.56 3kf0 s THR 4 Cb -0.16 -2.99 0.29 0.00 1.34 0.00 0.00 72.50 70.98 3kf0 s THR 4 CO -0.01 0.00 1.17 0.18 -0.54 0.00 0.00 174.62 175.42 3kf0 n LEU 5 N -3.13 2.54 0.07 4.79 4.77 -1.26 -4.59 117.00 120.18 3kf0 n LEU 5 Ca 0.08 -2.95 0.01 0.00 -0.03 0.00 0.00 56.01 53.12 3kf0 n LEU 5 Cb 0.61 -0.40 0.32 0.00 -2.33 0.00 0.00 43.42 41.62 3kf0 n LEU 5 CO 0.54 0.68 0.85 -0.50 -1.33 0.00 0.00 177.39 177.64 3kf0 h TRP 6 N 0.28 0.36 -1.75 -1.77 4.06 -2.06 -3.43 115.95 111.65 3kf0 h TRP 6 Ca 0.00 -0.05 -0.59 0.00 2.06 0.00 0.00 58.89 60.31 3kf0 h TRP 6 Cb 1.01 -0.10 -0.10 0.00 -1.00 0.00 0.00 29.16 28.96 3kf0 h TRP 6 CO 0.07 0.48 -0.57 0.15 -3.56 0.00 0.00 178.44 175.01 3kf0 s LYS 7 N -4.69 2.10 0.24 0.49 1.02 -1.26 -5.10 119.74 112.54 3kf0 s LYS 7 Ca -0.06 -1.87 -0.31 0.00 0.02 0.00 0.00 55.97 53.75 3kf0 s LYS 7 Cb 0.15 -1.88 -0.13 0.00 -0.52 0.00 0.00 37.83 35.45 3kf0 s LYS 7 CO 0.75 0.01 1.46 0.54 -0.92 0.00 0.00 175.35 177.19 3kf0 n ARG 8 N -1.05 2.18 -1.89 1.68 1.74 -1.26 -4.87 116.66 113.19 3kf0 n ARG 8 Ca -0.03 0.78 -0.41 0.00 -0.77 0.00 0.00 57.85 57.42 3kf0 n ARG 8 Cb 0.64 -2.47 -0.02 0.00 -1.02 0.00 0.00 32.46 29.59 3kf0 n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 3kf0 n PRO 9 N 2.21 2.51 -3.57 5.56 -0.04 -1.26 -4.92 135.00 135.49 3kf0 n PRO 9 Ca 0.12 -2.62 -0.37 0.00 -0.04 0.00 0.00 63.50 60.59 3kf0 n PRO 9 Cb 0.32 -3.33 -0.08 0.00 -0.04 0.00 0.00 33.50 30.37 3kf0 n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3kf0 s LEU 10 N 3.68 4.16 0.31 1.53 1.43 -1.26 -1.36 118.68 127.17 3kf0 s LEU 10 Ca 0.54 0.31 0.04 0.00 -1.03 0.00 0.00 54.13 53.99 3kf0 s LEU 10 Cb 0.09 -2.27 -0.06 0.00 0.03 0.00 0.00 46.19 43.98 3kf0 s LEU 10 CO 0.03 0.05 0.03 0.68 0.23 0.00 0.00 176.35 177.36 3kf0 s VAL 11 N 0.94 1.28 0.03 -1.59 -7.23 0.26 -4.93 120.40 109.15 3kf0 s VAL 11 Ca 0.12 -2.03 -0.23 0.00 -1.81 0.00 0.00 61.98 58.04 3kf0 s VAL 11 Cb -0.13 -2.68 -0.05 0.00 0.56 0.00 0.00 36.38 34.07 3kf0 s VAL 11 CO 0.04 -0.10 0.69 -0.89 -0.31 0.00 0.00 175.10 174.54 3kf0 s THR 12 N -3.24 4.80 0.25 5.32 2.01 -1.26 -0.73 115.64 122.79 3kf0 s THR 12 Ca 0.34 1.47 0.10 0.00 0.31 0.00 0.00 61.69 63.91 3kf0 s THR 12 Cb 0.08 -4.04 -0.05 0.00 0.01 0.00 0.00 72.50 68.50 3kf0 s THR 12 CO 0.14 0.39 -0.16 0.27 -0.69 0.00 0.00 174.62 174.58 3kf0 s ILE 13 N -0.14 2.08 -0.06 1.82 -4.36 0.02 -1.77 121.20 118.79 3kf0 s ILE 13 Ca 0.35 -2.29 0.01 0.00 -0.26 0.00 0.00 60.65 58.47 3kf0 s ILE 13 Cb -0.20 -2.24 0.02 0.00 1.25 0.00 0.00 42.46 41.30 3kf0 s ILE 13 CO 0.21 -0.46 -0.09 -0.75 0.24 0.00 0.00 174.94 174.09 3kf0 s LYS 14 N -3.59 1.34 -0.06 0.37 2.20 -0.05 -1.34 119.74 118.62 3kf0 s LYS 14 Ca 0.27 -0.27 -0.03 0.00 -0.36 0.00 0.00 55.97 55.58 3kf0 s LYS 14 Cb -0.02 -1.22 0.03 0.00 -1.51 0.00 0.00 37.83 35.11 3kf0 s LYS 14 CO 0.11 -0.06 0.13 -1.50 -0.36 0.00 0.00 175.35 173.67 3kf0 s ILE 15 N 0.93 -0.03 -1.47 5.43 2.07 -0.44 -0.99 121.20 126.70 3kf0 s ILE 15 Ca -0.10 0.12 -0.12 0.00 -1.41 0.00 0.00 60.65 59.13 3kf0 s ILE 15 Cb -0.15 -0.21 0.08 0.00 0.13 0.00 0.00 42.46 42.32 3kf0 s ILE 15 CO 0.01 0.05 0.76 0.61 -1.91 0.00 0.00 174.94 174.45 3kf0 n GLY 16 N 3.77 -0.49 3.11 1.50 0.00 -1.26 -1.15 105.19 110.66 3kf0 n GLY 16 Ca -0.21 0.15 0.00 0.00 0.00 0.00 0.00 46.02 45.95 3kf0 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kf0 n GLY 17 N -1.46 0.52 3.64 -0.02 0.00 -1.26 -5.01 105.19 101.60 3kf0 n GLY 17 Ca 0.01 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.69 3kf0 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3kf0 s GLN 18 N -0.51 3.26 0.07 1.61 -0.21 -0.30 -5.10 119.66 118.49 3kf0 s GLN 18 Ca 0.00 -0.42 -0.24 0.00 0.02 0.00 0.00 55.36 54.73 3kf0 s GLN 18 Cb 0.00 -2.88 -0.06 0.00 1.00 0.00 0.00 33.01 31.07 3kf0 s GLN 18 CO 0.00 0.56 0.71 -0.51 -2.12 0.00 0.00 175.29 173.93 3kf0 s LEU 19 N -0.47 4.49 0.08 2.90 1.43 -1.26 -1.33 118.68 124.52 3kf0 s LEU 19 Ca 0.08 1.43 0.00 0.00 -1.03 0.00 0.00 54.13 54.61 3kf0 s LEU 19 Cb -0.12 -3.15 -0.04 0.00 0.03 0.00 0.00 46.19 42.91 3kf0 s LEU 19 CO 0.02 0.12 -0.04 -0.54 0.23 0.00 0.00 176.35 176.14 3kf0 s LYS 20 N -0.52 0.73 -0.15 1.70 1.02 -0.45 -4.99 119.74 117.09 3kf0 s LYS 20 Ca 0.35 -1.28 -0.12 0.00 0.02 0.00 0.00 55.97 54.93 3kf0 s LYS 20 Cb -0.21 0.03 -0.05 0.00 -0.52 0.00 0.00 37.83 37.09 3kf0 s LYS 20 CO 0.22 -0.08 0.26 -2.00 -0.92 0.00 0.00 175.35 172.83 3kf0 s GLU 21 N -3.89 4.10 0.10 1.68 2.12 -1.26 -0.80 118.70 120.74 3kf0 s GLU 21 Ca 0.10 0.04 0.02 0.00 0.36 0.00 0.00 54.97 55.49 3kf0 s GLU 21 Cb 0.07 -3.37 -0.04 0.00 0.26 0.00 0.00 34.13 31.05 3kf0 s GLU 21 CO -0.07 0.37 -0.07 0.00 -0.54 0.00 0.00 175.26 174.94 3kf0 s ALA 22 N 0.09 0.99 -0.25 6.30 0.00 0.09 -4.40 121.76 124.59 3kf0 s ALA 22 Ca 0.16 -1.28 -0.11 0.00 0.00 0.00 0.00 51.96 50.72 3kf0 s ALA 22 Cb -0.13 0.12 -0.05 0.00 0.00 0.00 0.00 23.12 23.07 3kf0 s ALA 22 CO 0.04 -0.18 0.21 -1.17 0.00 0.00 0.00 175.76 174.66 3kf0 s LEU 23 N -2.83 4.09 -0.29 0.00 2.96 0.57 -0.57 118.68 122.60 3kf0 s LEU 23 Ca 0.09 0.13 -0.29 0.00 -0.22 0.00 0.00 54.13 53.84 3kf0 s LEU 23 Cb 0.02 -2.17 0.01 0.00 0.50 0.00 0.00 46.19 44.55 3kf0 s LEU 23 CO -0.03 0.00 1.20 -0.76 -1.32 0.00 0.00 176.35 175.44 3kf0 s LEU 24 N 1.34 3.94 -0.31 -0.68 1.43 -0.46 -0.54 118.68 123.39 3kf0 s LEU 24 Ca 0.09 1.19 -0.01 0.00 -1.03 0.00 0.00 54.13 54.37 3kf0 s LEU 24 Cb -0.14 -3.54 0.10 0.00 0.03 0.00 0.00 46.19 42.63 3kf0 s LEU 24 CO 0.07 -0.96 0.10 -0.62 0.23 0.00 0.00 176.35 175.17 3kf0 s ASP 25 N 2.20 4.00 0.02 2.29 2.15 -0.58 -4.77 116.67 122.00 3kf0 s ASP 25 Ca 0.51 -1.63 0.20 0.00 0.43 0.00 0.00 52.55 52.06 3kf0 s ASP 25 Cb -0.15 -0.84 0.85 0.00 -0.30 0.00 0.00 42.92 42.48 3kf0 s ASP 25 CO 0.19 -0.42 1.64 0.35 -0.17 0.00 0.00 175.17 176.76 3kf0 n THR 26 N 4.85 0.66 0.31 1.71 -2.24 -1.26 -2.54 114.28 115.77 3kf0 n THR 26 Ca -0.02 0.15 0.09 0.00 -2.27 0.00 0.00 64.05 62.00 3kf0 n THR 26 Cb 0.42 -0.84 0.24 0.00 -2.10 0.00 0.00 70.33 68.05 3kf0 n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kf0 n GLY 27 N 0.52 1.49 3.27 3.38 0.00 -1.26 -4.84 105.19 107.75 3kf0 n GLY 27 Ca 0.05 -0.58 -0.34 0.00 0.00 0.00 0.00 46.02 45.15 3kf0 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kf0 s ALA 28 N -1.30 2.59 0.19 4.61 0.00 -1.05 -4.99 121.76 121.81 3kf0 s ALA 28 Ca 0.36 -1.08 -0.09 0.00 0.00 0.00 0.00 51.96 51.14 3kf0 s ALA 28 Cb 0.19 -1.36 0.10 0.00 0.00 0.00 0.00 23.12 22.04 3kf0 s ALA 28 CO 0.24 -0.16 1.69 -0.44 0.00 0.00 0.00 175.76 177.10 3kf0 h ASP 29 N 7.55 1.06 -1.89 0.00 3.32 -1.88 0.38 116.42 124.96 3kf0 h ASP 29 Ca -0.36 -0.26 -0.61 0.00 0.02 0.00 0.00 57.03 55.82 3kf0 h ASP 29 Cb 1.18 -0.28 -0.13 0.00 0.22 0.00 0.00 39.33 40.32 3kf0 h ASP 29 CO 0.59 1.04 -0.65 -1.81 -1.72 0.00 0.00 179.24 176.69 3kf0 s ASP 30 N -6.47 3.84 -0.19 6.45 1.01 -1.26 -3.00 116.67 117.05 3kf0 s ASP 30 Ca -0.12 -1.19 -0.13 0.00 0.71 0.00 0.00 52.55 51.82 3kf0 s ASP 30 Cb 0.14 -0.39 -0.05 0.00 1.01 0.00 0.00 42.92 43.64 3kf0 s ASP 30 CO 0.85 -0.25 0.27 -0.89 0.21 0.00 0.00 175.17 175.36 3kf0 s THR 31 N -2.61 5.30 -0.10 -1.27 2.01 -1.26 -3.28 115.64 114.43 3kf0 s THR 31 Ca 0.33 0.46 -0.00 0.00 0.31 0.00 0.00 61.69 62.79 3kf0 s THR 31 Cb 0.03 -3.61 0.02 0.00 0.01 0.00 0.00 72.50 68.96 3kf0 s THR 31 CO 0.17 0.35 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.70 3kf0 s VAL 32 N 0.82 0.89 0.15 3.82 1.01 -0.44 -0.54 120.40 126.12 3kf0 s VAL 32 Ca 0.14 -0.22 0.06 0.00 0.00 0.00 0.00 61.98 61.96 3kf0 s VAL 32 Cb -0.13 -0.93 -0.04 0.00 0.00 0.00 0.00 36.38 35.28 3kf0 s VAL 32 CO 0.04 0.34 0.08 -0.76 0.00 0.00 0.00 175.10 174.80 3kf0 s LEU 33 N 1.63 3.62 0.70 3.92 1.43 0.11 -0.43 118.68 129.66 3kf0 s LEU 33 Ca 0.03 -0.21 -0.16 0.00 -1.03 0.00 0.00 54.13 52.75 3kf0 s LEU 33 Cb -0.13 -2.26 0.02 0.00 0.03 0.00 0.00 46.19 43.86 3kf0 s LEU 33 CO -0.06 0.09 1.24 -1.61 0.23 0.00 0.00 176.35 176.24 3kf0 s GLU 34 N -2.93 2.29 -0.14 1.70 2.02 -1.26 -2.17 118.70 118.20 3kf0 s GLU 34 Ca 0.29 1.88 -0.37 0.00 0.02 0.00 0.00 54.97 56.79 3kf0 s GLU 34 Cb -0.10 -1.84 -0.18 0.00 0.10 0.00 0.00 34.13 32.12 3kf0 s GLU 34 CO 0.21 -1.75 1.08 -1.91 0.02 0.00 0.00 175.26 172.91 3kf0 n GLU 35 N -2.40 0.00 -3.85 1.61 4.07 -1.18 -4.65 120.64 114.24 3kf0 n GLU 35 Ca 0.14 0.00 -0.05 0.00 -0.06 0.00 0.00 57.16 57.20 3kf0 n GLU 35 Cb 0.49 -1.31 0.01 0.00 -0.06 0.00 0.00 31.44 30.57 3kf0 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3kf0 s MET 36 N 0.81 1.54 -0.18 5.31 0.23 -1.26 -5.03 119.30 120.72 3kf0 s MET 36 Ca 0.84 -0.97 -0.03 0.00 -1.03 0.00 0.00 55.69 54.49 3kf0 s MET 36 Cb -1.18 0.44 -0.02 0.00 -1.53 0.00 0.00 34.83 32.55 3kf0 s MET 36 CO 0.57 -0.72 -0.05 -0.80 -2.03 0.00 0.00 175.02 171.99 3kf0 s ASN 37 N -3.25 4.50 0.25 -1.18 -0.87 -1.26 -5.03 114.94 108.10 3kf0 s ASN 37 Ca 0.19 -0.26 0.11 0.00 -1.57 0.00 0.00 52.86 51.33 3kf0 s ASN 37 Cb -0.03 -1.74 -0.05 0.00 -0.02 0.00 0.00 41.25 39.41 3kf0 s ASN 37 CO 0.06 0.10 -0.19 -0.76 -2.57 0.00 0.00 177.10 173.74 3kf0 s LEU 38 N 0.78 2.57 0.63 0.60 1.43 -1.26 -5.04 118.68 118.39 3kf0 s LEU 38 Ca -0.02 -1.01 -0.07 0.00 -1.03 0.00 0.00 54.13 52.00 3kf0 s LEU 38 Cb -0.15 -0.99 0.02 0.00 0.03 0.00 0.00 46.19 45.10 3kf0 s LEU 38 CO 0.02 -0.01 0.95 -2.16 0.23 0.00 0.00 176.35 175.38 3kf0 s PRO 39 N -3.47 2.79 0.07 1.29 0.04 -1.26 -4.99 135.00 129.47 3kf0 s PRO 39 Ca 0.27 0.03 0.00 0.00 0.04 0.00 0.00 61.00 61.34 3kf0 s PRO 39 Cb -0.04 -2.21 0.00 0.00 0.04 0.00 0.00 34.50 32.28 3kf0 s PRO 39 CO 0.12 -0.84 0.00 0.41 0.04 0.00 0.00 177.00 176.73 3kf0 n GLY 40 N -2.71 -3.10 3.88 0.56 0.00 -1.26 -4.94 105.19 97.62 3kf0 n GLY 40 Ca 0.05 -1.80 -0.30 0.00 0.00 0.00 0.00 46.02 43.97 3kf0 n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kf0 s ARG 41 N -0.87 3.75 0.21 1.61 0.52 -1.26 -5.10 118.95 117.81 3kf0 s ARG 41 Ca 0.00 0.40 0.08 0.00 -0.52 0.00 0.00 55.73 55.69 3kf0 s ARG 41 Cb 0.00 -2.42 -0.05 0.00 0.52 0.00 0.00 34.95 33.00 3kf0 s ARG 41 CO 0.00 -0.01 -0.16 1.67 0.02 0.00 0.00 175.30 176.82 3kf0 s TRP 42 N -2.35 1.80 0.23 -0.53 1.48 -1.26 -4.70 118.94 113.61 3kf0 s TRP 42 Ca 0.50 -0.52 0.08 0.00 -1.06 0.00 0.00 56.10 55.10 3kf0 s TRP 42 Cb -0.10 -0.84 -0.05 0.00 -1.16 0.00 0.00 33.47 31.32 3kf0 s TRP 42 CO 0.32 0.40 -0.14 -1.59 -4.06 0.00 0.00 176.95 171.87 3kf0 s LYS 43 N -3.48 1.41 0.37 3.25 -2.85 -0.71 -4.90 119.74 112.83 3kf0 s LYS 43 Ca 0.22 -1.64 -0.24 0.00 -1.00 0.00 0.00 55.97 53.31 3kf0 s LYS 43 Cb -0.02 -1.23 -0.10 0.00 -2.06 0.00 0.00 37.83 34.42 3kf0 s LYS 43 CO 0.08 0.19 0.99 -1.25 0.10 0.00 0.00 175.35 175.46 3kf0 s PRO 44 N -3.63 4.36 -0.08 1.78 0.04 -1.26 -0.31 135.00 135.90 3kf0 s PRO 44 Ca 0.24 1.36 -0.16 0.00 0.04 0.00 0.00 61.00 62.49 3kf0 s PRO 44 Cb -0.01 -2.59 0.03 0.00 0.04 0.00 0.00 34.50 31.97 3kf0 s PRO 44 CO 0.09 0.06 0.38 0.21 0.04 0.00 0.00 177.00 177.79 3kf0 s LYS 45 N -2.42 0.61 -0.08 4.56 2.20 -0.99 -4.84 119.74 118.79 3kf0 s LYS 45 Ca 0.55 0.19 0.02 0.00 -0.36 0.00 0.00 55.97 56.37 3kf0 s LYS 45 Cb -0.18 0.28 -0.02 0.00 -1.51 0.00 0.00 37.83 36.40 3kf0 s LYS 45 CO 0.23 -0.14 -0.12 -1.64 -0.36 0.00 0.00 175.35 173.32 3kf0 s MET 46 N -0.61 2.83 0.00 4.03 -1.94 -1.26 -0.83 119.30 121.52 3kf0 s MET 46 Ca -0.07 -0.66 0.04 0.00 -1.71 0.00 0.00 55.69 53.28 3kf0 s MET 46 Cb -0.04 -2.50 -0.01 0.00 2.01 0.00 0.00 34.83 34.29 3kf0 s MET 46 CO 0.03 0.50 -0.12 0.96 -0.01 0.00 0.00 175.02 176.38 3kf0 s ILE 47 N -0.40 0.96 -0.01 2.53 -4.36 -0.61 -4.98 121.20 114.33 3kf0 s ILE 47 Ca 0.05 -0.63 -0.00 0.00 -0.26 0.00 0.00 60.65 59.81 3kf0 s ILE 47 Cb -0.12 -0.82 -0.04 0.00 1.25 0.00 0.00 42.46 42.73 3kf0 s ILE 47 CO 0.02 0.19 0.07 -0.83 0.24 0.00 0.00 174.94 174.63 3kf0 s GLY 48 N -0.50 1.99 0.00 6.27 0.00 -1.26 -1.13 107.32 112.69 3kf0 s GLY 48 Ca 0.04 -0.88 0.00 0.00 0.00 0.00 0.00 44.72 43.88 3kf0 s GLY 48 CO -0.00 -0.74 0.00 0.61 0.00 0.00 0.00 173.10 172.97 3kf0 n GLY 49 N 1.28 5.56 0.35 0.20 0.00 0.38 -4.99 105.19 107.97 3kf0 n GLY 49 Ca -0.14 -1.50 -0.03 0.00 0.00 0.00 0.00 46.02 44.36 3kf0 n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 3kf0 h ILE 50 N 0.00 1.24 -0.02 -0.61 6.09 -2.02 -3.09 117.51 119.10 3kf0 h ILE 50 Ca 0.00 -0.61 0.00 0.00 -1.37 0.00 0.00 64.86 62.88 3kf0 h ILE 50 Cb 0.00 0.14 0.00 0.00 0.47 0.00 0.00 36.82 37.43 3kf0 h ILE 50 CO 0.00 0.27 -0.15 0.61 -3.07 0.00 0.00 178.15 175.81 3kf0 n GLY 51 N -1.16 0.30 0.00 8.18 0.00 -1.26 -5.07 105.19 106.19 3kf0 n GLY 51 Ca 0.08 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.53 3kf0 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kf0 n GLY 52 N 1.32 0.73 3.56 -0.02 0.00 -1.17 -5.11 105.19 104.50 3kf0 n GLY 52 Ca 0.14 -1.77 -0.30 0.00 0.00 0.00 0.00 46.02 44.08 3kf0 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3kf0 s PHE 53 N -2.98 2.75 0.12 1.61 0.40 -1.26 -0.47 117.98 118.13 3kf0 s PHE 53 Ca 0.00 -0.14 0.06 0.00 -0.60 0.00 0.00 56.93 56.25 3kf0 s PHE 53 Cb 0.00 -1.48 -0.04 0.00 0.51 0.00 0.00 43.02 42.02 3kf0 s PHE 53 CO 0.00 0.39 -0.15 0.96 0.70 0.00 0.00 175.22 177.12 3kf0 s ILE 54 N -1.12 1.34 -0.10 0.64 -4.36 -0.28 -4.98 121.20 112.34 3kf0 s ILE 54 Ca 0.19 -1.66 -0.16 0.00 -0.26 0.00 0.00 60.65 58.77 3kf0 s ILE 54 Cb -0.11 -1.48 -0.05 0.00 1.25 0.00 0.00 42.46 42.07 3kf0 s ILE 54 CO 0.11 -0.36 0.40 -0.54 0.24 0.00 0.00 174.94 174.78 3kf0 s LYS 55 N -2.50 4.18 0.20 0.37 1.02 -1.26 -1.57 119.74 120.18 3kf0 s LYS 55 Ca 0.07 0.32 0.04 0.00 0.02 0.00 0.00 55.97 56.43 3kf0 s LYS 55 Cb -0.06 -3.37 -0.05 0.00 -0.52 0.00 0.00 37.83 33.83 3kf0 s LYS 55 CO 0.03 0.34 -0.04 0.14 -0.92 0.00 0.00 175.35 174.90 3kf0 s VAL 56 N 0.07 1.10 -0.21 3.17 -7.23 -0.01 -4.51 120.40 112.78 3kf0 s VAL 56 Ca 0.22 -2.05 -0.14 0.00 -1.81 0.00 0.00 61.98 58.20 3kf0 s VAL 56 Cb -0.15 -2.14 -0.04 0.00 0.56 0.00 0.00 36.38 34.61 3kf0 s VAL 56 CO 0.09 -0.50 0.32 -0.13 -0.31 0.00 0.00 175.10 174.58 3kf0 s ARG 57 N -3.81 4.15 -0.32 4.82 0.52 0.82 -2.34 118.95 122.79 3kf0 s ARG 57 Ca 0.24 0.05 -0.16 0.00 -0.52 0.00 0.00 55.73 55.34 3kf0 s ARG 57 Cb 0.04 -3.53 -0.02 0.00 0.52 0.00 0.00 34.95 31.97 3kf0 s ARG 57 CO 0.05 0.01 0.42 -1.14 0.02 0.00 0.00 175.30 174.67 3kf0 s GLN 58 N 1.17 3.73 -0.12 3.54 0.74 0.58 -1.05 119.66 128.25 3kf0 s GLN 58 Ca 0.15 -0.17 -0.01 0.00 0.05 0.00 0.00 55.36 55.38 3kf0 s GLN 58 Cb -0.14 -3.76 -0.03 0.00 1.10 0.00 0.00 33.01 30.18 3kf0 s GLN 58 CO 0.07 -0.49 -0.06 0.71 -0.55 0.00 0.00 175.29 174.96 3kf0 s TYR 59 N 2.17 2.96 0.19 1.67 1.51 -0.27 -1.73 117.35 123.85 3kf0 s TYR 59 Ca 0.15 -0.22 0.06 0.00 -1.01 0.00 0.00 57.07 56.05 3kf0 s TYR 59 Cb -0.16 -1.84 -0.04 0.00 -0.11 0.00 0.00 41.96 39.81 3kf0 s TYR 59 CO 0.12 0.08 0.14 -0.51 -1.11 0.00 0.00 175.55 174.27 3kf0 s ASP 60 N -0.10 5.45 -1.35 2.29 1.01 -1.26 -0.51 116.67 122.20 3kf0 s ASP 60 Ca 0.01 -0.19 -0.04 0.00 0.71 0.00 0.00 52.55 53.05 3kf0 s ASP 60 Cb -0.13 -1.39 0.02 0.00 1.01 0.00 0.00 42.92 42.42 3kf0 s ASP 60 CO 0.03 0.04 0.83 1.67 0.21 0.00 0.00 175.17 177.95 3kf0 n GLN 61 N -0.57 -5.48 -3.57 8.23 7.27 -1.14 -4.91 117.38 117.21 3kf0 n GLN 61 Ca -0.08 0.66 -0.37 0.00 0.07 0.00 0.00 57.00 57.27 3kf0 n GLN 61 Cb 0.56 -5.38 -0.06 0.00 2.41 0.00 0.00 30.24 27.76 3kf0 n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 3kf0 s ILE 62 N -3.53 5.22 -0.08 1.69 -1.09 0.08 -4.74 121.20 118.75 3kf0 s ILE 62 Ca 0.18 0.64 -0.28 0.00 -2.23 0.00 0.00 60.65 58.96 3kf0 s ILE 62 Cb -0.09 -3.63 -0.02 0.00 -1.58 0.00 0.00 42.46 37.13 3kf0 s ILE 62 CO 0.80 0.51 0.91 -0.76 -1.23 0.00 0.00 174.94 175.18 3kf0 s LEU 63 N -0.49 4.28 -0.11 2.97 2.01 -1.26 -1.64 118.68 124.44 3kf0 s LEU 63 Ca 0.20 1.45 -0.09 0.00 0.01 0.00 0.00 54.13 55.70 3kf0 s LEU 63 Cb -0.15 -3.42 0.03 0.00 0.01 0.00 0.00 46.19 42.67 3kf0 s LEU 63 CO 0.08 -0.33 0.28 -0.51 1.01 0.00 0.00 176.35 176.89 3kf0 s ILE 64 N 1.53 -0.01 -0.14 -0.59 2.07 -0.69 -4.49 121.20 118.88 3kf0 s ILE 64 Ca 0.46 0.04 -0.03 0.00 -1.41 0.00 0.00 60.65 59.71 3kf0 s ILE 64 Cb -0.19 -0.40 -0.03 0.00 0.13 0.00 0.00 42.46 41.97 3kf0 s ILE 64 CO 0.20 0.02 -0.05 -0.70 -1.91 0.00 0.00 174.94 172.49 3kf0 s GLU 65 N 0.47 3.51 -0.22 3.50 2.12 -0.16 -0.68 118.70 127.24 3kf0 s GLU 65 Ca -0.03 -0.54 0.02 0.00 0.36 0.00 0.00 54.97 54.78 3kf0 s GLU 65 Cb -0.04 -2.84 0.04 0.00 0.26 0.00 0.00 34.13 31.55 3kf0 s GLU 65 CO -0.02 0.31 -0.13 0.42 -0.54 0.00 0.00 175.26 175.29 3kf0 s ILE 66 N 0.18 1.92 -1.60 -3.70 1.01 0.12 -0.87 121.20 118.26 3kf0 s ILE 66 Ca -0.03 -1.21 -0.09 0.00 0.00 0.00 0.00 60.65 59.33 3kf0 s ILE 66 Cb -0.14 -1.95 0.08 0.00 0.01 0.00 0.00 42.46 40.47 3kf0 s ILE 66 CO 0.03 0.19 0.43 0.00 0.00 0.00 0.00 174.94 175.59 3kf0 n GLY 68 N -1.84 1.87 3.65 0.00 0.00 -1.26 -5.01 105.19 102.60 3kf0 n GLY 68 Ca -0.14 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.50 3kf0 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3kf0 s HIS 69 N -3.46 3.33 0.13 1.61 4.02 0.27 -5.06 115.29 116.12 3kf0 s HIS 69 Ca 0.00 0.48 -0.29 0.00 1.02 0.00 0.00 55.06 56.27 3kf0 s HIS 69 Cb 0.00 -2.49 -0.06 0.00 -1.02 0.00 0.00 32.58 29.01 3kf0 s HIS 69 CO 0.00 -0.06 0.93 0.15 1.02 0.00 0.00 174.74 176.79 3kf0 s LYS 70 N 1.47 4.70 0.07 1.40 1.02 -1.26 0.13 119.74 127.26 3kf0 s LYS 70 Ca 0.16 1.41 0.02 0.00 0.02 0.00 0.00 55.97 57.58 3kf0 s LYS 70 Cb -0.15 -3.36 -0.03 0.00 -0.52 0.00 0.00 37.83 33.77 3kf0 s LYS 70 CO 0.08 0.28 -0.08 0.00 -0.92 0.00 0.00 175.35 174.71 3kf0 s ALA 71 N -0.23 0.81 -0.15 5.17 0.00 0.14 -4.86 121.76 122.64 3kf0 s ALA 71 Ca 0.45 -1.03 -0.03 0.00 0.00 0.00 0.00 51.96 51.35 3kf0 s ALA 71 Cb -0.23 0.07 0.05 0.00 0.00 0.00 0.00 23.12 23.01 3kf0 s ALA 71 CO 0.29 -0.09 0.03 0.42 0.00 0.00 0.00 175.76 176.42 3kf0 s ILE 72 N -2.28 0.38 0.00 0.00 1.01 -1.26 -1.71 121.20 117.35 3kf0 s ILE 72 Ca -0.00 -0.27 0.00 0.00 0.00 0.00 0.00 60.65 60.38 3kf0 s ILE 72 Cb -0.04 -0.79 0.00 0.00 0.01 0.00 0.00 42.46 41.64 3kf0 s ILE 72 CO -0.01 -0.06 0.00 0.61 0.00 0.00 0.00 174.94 175.48 3kf0 n GLY 73 N 5.12 1.62 3.71 6.18 0.00 -0.65 -4.81 105.19 116.36 3kf0 n GLY 73 Ca -0.08 -0.64 -0.42 0.00 0.00 0.00 0.00 46.02 44.88 3kf0 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kf0 s THR 74 N -2.33 4.51 -0.07 2.61 2.01 -1.26 -0.74 115.64 120.37 3kf0 s THR 74 Ca 0.00 1.81 0.02 0.00 0.31 0.00 0.00 61.69 63.84 3kf0 s THR 74 Cb 0.00 -4.16 0.01 0.00 0.01 0.00 0.00 72.50 68.36 3kf0 s THR 74 CO 0.00 0.15 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.26 3kf0 s VAL 75 N 0.98 1.22 0.03 3.82 1.01 0.33 -4.52 120.40 123.27 3kf0 s VAL 75 Ca 0.54 -0.51 -0.04 0.00 0.00 0.00 0.00 61.98 61.97 3kf0 s VAL 75 Cb -0.25 -1.11 -0.04 0.00 0.00 0.00 0.00 36.38 34.98 3kf0 s VAL 75 CO 0.29 0.38 0.24 -0.76 0.00 0.00 0.00 175.10 175.25 3kf0 s LEU 76 N 0.73 4.35 -0.04 3.92 1.43 0.30 -1.11 118.68 128.27 3kf0 s LEU 76 Ca -0.13 0.44 0.01 0.00 -1.03 0.00 0.00 54.13 53.42 3kf0 s LEU 76 Cb -0.16 -2.80 0.02 0.00 0.03 0.00 0.00 46.19 43.29 3kf0 s LEU 76 CO 0.03 0.21 -0.06 -0.69 0.23 0.00 0.00 176.35 176.08 3kf0 s VAL 77 N -1.40 0.60 -1.50 -1.59 1.01 -0.22 0.05 120.40 117.36 3kf0 s VAL 77 Ca 0.31 -0.18 0.00 0.00 0.00 0.00 0.00 61.98 62.10 3kf0 s VAL 77 Cb -0.13 -0.60 0.00 0.00 0.00 0.00 0.00 36.38 35.65 3kf0 s VAL 77 CO 0.20 0.23 0.00 0.61 0.00 0.00 0.00 175.10 176.14 3kf0 n GLY 78 N 3.87 -0.95 2.55 4.51 0.00 -0.92 -0.13 105.19 114.12 3kf0 n GLY 78 Ca -0.24 -0.85 -0.38 0.00 0.00 0.00 0.00 46.02 44.55 3kf0 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kf0 n PRO 79 N 0.00 3.02 -3.59 1.61 -0.04 -1.26 -3.09 135.00 131.66 3kf0 n PRO 79 Ca 0.00 -2.18 -0.36 0.00 -0.04 0.00 0.00 63.50 60.93 3kf0 n PRO 79 Cb 0.00 -2.90 -0.06 0.00 -0.04 0.00 0.00 33.50 30.50 3kf0 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 3kf0 s THR 80 N 2.90 5.12 -0.90 0.52 -1.32 -1.26 -5.00 115.64 115.70 3kf0 s THR 80 Ca 0.58 0.51 0.22 0.00 -1.21 0.00 0.00 61.69 61.78 3kf0 s THR 80 Cb 0.15 -3.64 0.20 0.00 -1.51 0.00 0.00 72.50 67.70 3kf0 s THR 80 CO -0.05 0.38 1.69 -0.81 -2.21 0.00 0.00 174.62 173.62 3kf0 n PRO 81 N 1.20 0.06 -3.74 7.08 -0.04 -1.26 -4.61 135.00 133.68 3kf0 n PRO 81 Ca -0.10 0.19 -0.13 0.00 -0.04 0.00 0.00 63.50 63.41 3kf0 n PRO 81 Cb 0.52 -1.59 -0.09 0.00 -0.04 0.00 0.00 33.50 32.31 3kf0 n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3kf0 s VAL 82 N -3.06 0.03 0.03 0.52 0.11 -1.26 -5.06 120.40 111.72 3kf0 s VAL 82 Ca 0.09 -0.28 -0.30 0.00 -2.93 0.00 0.00 61.98 58.56 3kf0 s VAL 82 Cb 0.13 -0.60 -0.06 0.00 -1.53 0.00 0.00 36.38 34.32 3kf0 s VAL 82 CO 0.41 -0.15 1.40 0.20 -3.33 0.00 0.00 175.10 173.62 3kf0 s ASN 83 N -0.75 6.85 -0.15 3.54 0.01 -1.26 -4.54 114.94 118.63 3kf0 s ASN 83 Ca -0.08 2.17 0.02 0.00 -0.71 0.00 0.00 52.86 54.25 3kf0 s ASN 83 Cb -0.04 -2.57 0.01 0.00 0.41 0.00 0.00 41.25 39.07 3kf0 s ASN 83 CO 0.03 -0.70 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.09 3kf0 s ILE 84 N 2.04 2.03 -0.42 0.60 1.01 0.43 -0.32 121.20 126.57 3kf0 s ILE 84 Ca 0.64 -0.94 -0.17 0.00 0.00 0.00 0.00 60.65 60.17 3kf0 s ILE 84 Cb -0.33 -1.81 0.02 0.00 0.01 0.00 0.00 42.46 40.35 3kf0 s ILE 84 CO 0.28 0.54 0.43 -0.63 0.00 0.00 0.00 174.94 175.56 3kf0 s ILE 85 N 1.01 5.09 0.41 2.92 -1.09 0.30 -1.33 121.20 128.51 3kf0 s ILE 85 Ca -0.02 -0.34 0.01 0.00 -2.23 0.00 0.00 60.65 58.07 3kf0 s ILE 85 Cb -0.14 -4.03 0.08 0.00 -1.58 0.00 0.00 42.46 36.78 3kf0 s ILE 85 CO -0.06 -0.41 0.56 0.61 -1.23 0.00 0.00 174.94 174.40 3kf0 n GLY 86 N 5.10 0.93 0.26 6.18 0.00 -1.20 -1.53 105.19 114.93 3kf0 n GLY 86 Ca -0.07 -2.03 0.05 0.00 0.00 0.00 0.00 46.02 43.97 3kf0 n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kf0 h ARG 87 N 0.00 0.16 -0.95 1.61 3.08 -0.92 -1.34 114.38 116.02 3kf0 h ARG 87 Ca -0.19 -0.02 0.12 0.00 0.07 0.00 0.00 59.98 59.96 3kf0 h ARG 87 Cb 0.71 -0.03 -0.07 0.00 0.08 0.00 0.00 29.97 30.66 3kf0 h ARG 87 CO 0.21 0.20 0.60 -2.95 -1.07 0.00 0.00 179.97 176.96 3kf0 h ASN 88 N 0.16 0.83 0.20 7.04 -1.07 -1.80 -1.42 115.58 119.53 3kf0 h ASN 88 Ca 0.04 0.04 -0.34 0.00 0.07 0.00 0.00 56.30 56.10 3kf0 h ASN 88 Cb 0.15 -0.13 -0.05 0.00 -2.07 0.00 0.00 38.32 36.21 3kf0 h ASN 88 CO 0.00 0.46 -2.09 0.18 0.07 0.00 0.00 177.43 176.05 3kf0 n LEU 89 N -4.57 1.23 -0.27 6.14 4.77 -0.86 -3.88 117.00 119.55 3kf0 n LEU 89 Ca 0.17 0.17 0.03 0.00 -0.03 0.00 0.00 56.01 56.35 3kf0 n LEU 89 Cb 0.36 -0.12 0.16 0.00 -2.33 0.00 0.00 43.42 41.50 3kf0 n LEU 89 CO 0.29 0.59 1.10 -0.07 -1.33 0.00 0.00 177.39 177.97 3kf0 h LEU 90 N 0.01 0.55 -1.00 2.23 3.38 -1.11 -1.99 115.31 117.39 3kf0 h LEU 90 Ca -0.44 0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.60 3kf0 h LEU 90 Cb 2.07 -0.04 -0.05 0.00 0.09 0.00 0.00 40.66 42.74 3kf0 h LEU 90 CO 0.04 0.30 0.62 0.71 0.09 0.00 0.00 178.44 180.20 3kf0 h THR 91 N 0.68 1.26 -0.30 0.22 1.35 -1.42 -1.07 112.91 113.63 3kf0 h THR 91 Ca 0.39 -0.50 -0.05 0.00 -0.55 0.00 0.00 66.41 65.70 3kf0 h THR 91 Cb 0.42 -0.16 -0.02 0.00 -1.73 0.00 0.00 68.15 66.67 3kf0 h THR 91 CO -0.28 0.26 -0.01 1.56 -0.25 0.00 0.00 175.52 176.79 3kf0 h GLN 92 N 1.33 0.46 -0.01 4.72 4.20 -1.48 -2.29 115.11 122.04 3kf0 h GLN 92 Ca 0.35 -0.10 0.00 0.00 0.06 0.00 0.00 58.65 58.97 3kf0 h GLN 92 Cb -0.12 -0.07 0.00 0.00 0.30 0.00 0.00 27.48 27.59 3kf0 h GLN 92 CO -0.07 0.50 -0.11 0.44 -0.67 0.00 0.00 178.83 178.92 3kf0 n ILE 93 N -4.29 0.00 -1.54 2.54 -5.35 -0.99 -4.93 119.36 104.79 3kf0 n ILE 93 Ca 0.01 -0.20 0.00 0.00 -0.27 0.00 0.00 62.75 62.29 3kf0 n ILE 93 Cb 0.24 0.47 0.00 0.00 -1.74 0.00 0.00 39.64 38.61 3kf0 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 3kf0 n GLY 94 N 1.25 0.49 3.74 3.28 0.00 -0.86 -5.03 105.19 108.05 3kf0 n GLY 94 Ca 0.16 -0.87 -0.41 0.00 0.00 0.00 0.00 46.02 44.90 3kf0 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kf0 s THR 96 N -0.50 0.75 -0.02 0.00 -4.23 -1.26 -4.65 115.64 105.73 3kf0 s THR 96 Ca 0.47 -1.95 -0.14 0.00 -1.18 0.00 0.00 61.69 58.90 3kf0 s THR 96 Cb -0.29 -1.70 -0.05 0.00 1.34 0.00 0.00 72.50 71.80 3kf0 s THR 96 CO 0.35 -0.86 0.37 -0.76 -0.54 0.00 0.00 174.62 173.19 3kf0 s LEU 97 N -3.05 4.46 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.94 3kf0 s LEU 97 Ca 0.12 0.90 0.00 0.00 -1.03 0.00 0.00 54.13 54.13 3kf0 s LEU 97 Cb 0.05 -2.52 0.01 0.00 0.03 0.00 0.00 46.19 43.76 3kf0 s LEU 97 CO -0.04 0.33 -0.00 0.20 0.23 0.00 0.00 176.35 177.07 3kf0 s ASN 98 N -1.05 0.23 0.00 2.29 0.01 -1.26 -5.30 114.94 109.87 3kf0 s ASN 98 Ca 0.23 -0.02 0.00 0.00 -0.71 0.00 0.00 52.86 52.36 3kf0 s ASN 98 Cb -0.16 -0.08 0.00 0.00 0.41 0.00 0.00 41.25 41.41 3kf0 s ASN 98 CO 0.12 -0.04 0.00 2.22 -1.51 0.00 0.00 177.10 177.89