#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 3.60 -0.24 0.54 0.74 -1.26 -5.09 119.66 117.95 3kf0 s GLN 2 Ca 0.00 -0.53 -0.03 0.00 0.05 0.00 0.00 55.36 54.85 3kf0 s GLN 2 Cb 0.00 -3.05 0.01 0.00 1.10 0.00 0.00 33.01 31.07 3kf0 s GLN 2 CO 0.00 0.03 -0.03 0.42 -0.55 0.00 0.00 175.29 175.15 3kf0 s ILE 3 N 0.94 3.21 0.79 -2.34 1.01 -1.26 -5.11 121.20 118.45 3kf0 s ILE 3 Ca 0.01 -0.78 -0.12 0.00 0.00 0.00 0.00 60.65 59.76 3kf0 s ILE 3 Cb -0.14 -2.57 0.07 0.00 0.01 0.00 0.00 42.46 39.83 3kf0 s ILE 3 CO 0.02 0.27 1.15 0.42 0.00 0.00 0.00 174.94 176.79 3kf0 s THR 4 N 1.41 2.48 -0.11 2.92 -4.23 -1.26 -5.02 115.64 111.83 3kf0 s THR 4 Ca 0.03 0.15 0.15 0.00 -1.18 0.00 0.00 61.69 60.85 3kf0 s THR 4 Cb -0.16 -3.12 0.24 0.00 1.34 0.00 0.00 72.50 70.81 3kf0 s THR 4 CO -0.03 -0.20 1.13 0.18 -0.54 0.00 0.00 174.62 175.16 3kf0 n LEU 5 N -3.28 2.33 0.25 4.79 4.77 -1.26 -4.60 117.00 120.01 3kf0 n LEU 5 Ca 0.08 -2.88 0.08 0.00 -0.03 0.00 0.00 56.01 53.25 3kf0 n LEU 5 Cb 0.60 -0.35 0.62 0.00 -2.33 0.00 0.00 43.42 41.96 3kf0 n LEU 5 CO 0.57 0.67 1.03 -0.50 -1.33 0.00 0.00 177.39 177.83 3kf0 h TRP 6 N 0.06 0.00 -3.25 -1.77 6.55 -2.06 -3.44 115.95 112.04 3kf0 h TRP 6 Ca 0.00 0.00 -0.41 0.00 0.95 0.00 0.00 58.89 59.43 3kf0 h TRP 6 Cb 0.92 0.00 -0.14 0.00 -0.86 0.00 0.00 29.16 29.08 3kf0 h TRP 6 CO 0.01 0.05 -0.62 0.15 -1.05 0.00 0.00 178.44 176.98 3kf0 s LYS 7 N -4.91 1.49 0.23 0.49 1.02 -1.26 -5.11 119.74 111.69 3kf0 s LYS 7 Ca -0.05 -1.80 -0.32 0.00 0.02 0.00 0.00 55.97 53.82 3kf0 s LYS 7 Cb 0.16 -0.62 -0.12 0.00 -0.52 0.00 0.00 37.83 36.73 3kf0 s LYS 7 CO 0.67 -0.19 1.65 0.54 -0.92 0.00 0.00 175.35 177.09 3kf0 n ARG 8 N -0.55 2.62 -1.65 1.68 1.74 -1.26 -4.84 116.66 114.41 3kf0 n ARG 8 Ca -0.02 0.94 -0.40 0.00 -0.77 0.00 0.00 57.85 57.60 3kf0 n ARG 8 Cb 0.66 -2.75 -0.04 0.00 -1.02 0.00 0.00 32.46 29.31 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 3.26 1.99 -3.47 5.56 -0.04 -1.26 -4.93 135.00 136.11 3kf0 n PRO 9 Ca 0.14 -2.31 -0.37 0.00 -0.04 0.00 0.00 63.50 60.91 3kf0 n PRO 9 Cb 0.34 -3.25 -0.06 0.00 -0.04 0.00 0.00 33.50 30.49 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 4.05 4.33 0.15 1.53 1.43 -1.26 -0.96 118.68 127.95 3kf0 s LEU 10 Ca 0.58 0.75 0.01 0.00 -1.03 0.00 0.00 54.13 54.44 3kf0 s LEU 10 Cb 0.10 -2.53 -0.04 0.00 0.03 0.00 0.00 46.19 43.74 3kf0 s LEU 10 CO 0.08 0.15 -0.00 0.68 0.23 0.00 0.00 176.35 177.48 3kf0 s VAL 11 N -0.01 0.57 0.11 -1.59 -7.23 -0.12 -4.95 120.40 107.18 3kf0 s VAL 11 Ca 0.22 -1.95 -0.27 0.00 -1.81 0.00 0.00 61.98 58.17 3kf0 s VAL 11 Cb -0.15 -2.00 -0.06 0.00 0.56 0.00 0.00 36.38 34.73 3kf0 s VAL 11 CO 0.09 -0.57 0.83 -0.89 -0.31 0.00 0.00 175.10 174.25 3kf0 s THR 12 N -3.72 4.52 0.26 5.32 2.01 -1.26 -0.72 115.64 122.04 3kf0 s THR 12 Ca 0.21 1.80 0.11 0.00 0.31 0.00 0.00 61.69 64.12 3kf0 s THR 12 Cb 0.06 -4.19 -0.05 0.00 0.01 0.00 0.00 72.50 68.33 3kf0 s THR 12 CO 0.01 0.40 -0.19 0.27 -0.69 0.00 0.00 174.62 174.43 3kf0 s ILE 13 N -0.41 2.27 -0.11 1.82 -4.36 0.66 -2.96 121.20 118.10 3kf0 s ILE 13 Ca 0.40 -2.34 0.02 0.00 -0.26 0.00 0.00 60.65 58.47 3kf0 s ILE 13 Cb -0.22 -2.22 0.01 0.00 1.25 0.00 0.00 42.46 41.28 3kf0 s ILE 13 CO 0.26 -0.44 -0.17 -0.75 0.24 0.00 0.00 174.94 174.08 3kf0 s LYS 14 N -3.51 2.40 -0.15 0.37 2.20 0.02 -1.09 119.74 119.99 3kf0 s LYS 14 Ca 0.27 -0.63 -0.06 0.00 -0.36 0.00 0.00 55.97 55.19 3kf0 s LYS 14 Cb -0.04 -2.00 0.06 0.00 -1.51 0.00 0.00 37.83 34.35 3kf0 s LYS 14 CO 0.13 -0.03 0.32 -1.50 -0.36 0.00 0.00 175.35 173.91 3kf0 s ILE 15 N 0.89 -0.27 -1.38 5.43 2.07 -0.21 -1.33 121.20 126.39 3kf0 s ILE 15 Ca -0.08 0.18 -0.09 0.00 -1.41 0.00 0.00 60.65 59.25 3kf0 s ILE 15 Cb -0.15 -0.51 0.02 0.00 0.13 0.00 0.00 42.46 41.95 3kf0 s ILE 15 CO -0.01 0.08 1.16 0.61 -1.91 0.00 0.00 174.94 174.87 3kf0 n GLY 16 N 4.81 -0.54 2.22 1.50 0.00 -1.26 -2.01 105.19 109.91 3kf0 n GLY 16 Ca -0.16 0.25 0.00 0.00 0.00 0.00 0.00 46.02 46.11 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 -1.96 1.99 3.76 -0.02 0.00 -1.26 -5.02 105.19 102.69 3kf0 n GLY 17 Ca 0.01 -0.40 -0.39 0.00 0.00 0.00 0.00 46.02 45.24 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 0.00 4.61 -0.20 1.61 -0.21 -0.85 -5.04 119.66 119.58 3kf0 s GLN 18 Ca 0.00 1.58 -0.15 0.00 0.02 0.00 0.00 55.36 56.81 3kf0 s GLN 18 Cb 0.00 -3.03 -0.04 0.00 1.00 0.00 0.00 33.01 30.94 3kf0 s GLN 18 CO 0.00 0.25 0.37 -0.51 -2.12 0.00 0.00 175.29 173.27 3kf0 s LEU 19 N -1.69 4.17 0.26 2.90 1.43 -1.26 -1.05 118.68 123.43 3kf0 s LEU 19 Ca 0.47 0.49 0.04 0.00 -1.03 0.00 0.00 54.13 54.09 3kf0 s LEU 19 Cb -0.26 -2.46 -0.05 0.00 0.03 0.00 0.00 46.19 43.44 3kf0 s LEU 19 CO 0.33 -0.04 0.01 -0.54 0.23 0.00 0.00 176.35 176.34 3kf0 s LYS 20 N 1.14 1.43 -0.15 1.70 1.02 -0.25 -4.97 119.74 119.66 3kf0 s LYS 20 Ca 0.18 -1.74 -0.05 0.00 0.02 0.00 0.00 55.97 54.37 3kf0 s LYS 20 Cb -0.14 -0.70 -0.04 0.00 -0.52 0.00 0.00 37.83 36.43 3kf0 s LYS 20 CO 0.07 -0.11 0.04 -2.00 -0.92 0.00 0.00 175.35 172.43 3kf0 s GLU 21 N -3.87 3.63 0.04 1.68 2.12 -1.26 -0.25 118.70 120.79 3kf0 s GLU 21 Ca 0.31 -0.36 -0.01 0.00 0.36 0.00 0.00 54.97 55.27 3kf0 s GLU 21 Cb 0.06 -3.06 -0.03 0.00 0.26 0.00 0.00 34.13 31.36 3kf0 s GLU 21 CO 0.11 0.43 -0.03 0.00 -0.54 0.00 0.00 175.26 175.23 3kf0 s ALA 22 N -0.10 0.35 -0.22 6.30 0.00 0.10 -4.48 121.76 123.71 3kf0 s ALA 22 Ca 0.06 -0.96 -0.16 0.00 0.00 0.00 0.00 51.96 50.90 3kf0 s ALA 22 Cb -0.12 0.23 -0.04 0.00 0.00 0.00 0.00 23.12 23.18 3kf0 s ALA 22 CO 0.01 -0.29 0.39 -1.17 0.00 0.00 0.00 175.76 174.71 3kf0 s LEU 23 N -2.35 4.12 -0.46 0.00 2.96 0.29 -0.94 118.68 122.29 3kf0 s LEU 23 Ca -0.02 0.46 -0.28 0.00 -0.22 0.00 0.00 54.13 54.07 3kf0 s LEU 23 Cb 0.01 -2.49 0.01 0.00 0.50 0.00 0.00 46.19 44.22 3kf0 s LEU 23 CO -0.07 -0.11 1.42 -0.76 -1.32 0.00 0.00 176.35 175.51 3kf0 s LEU 24 N 1.51 3.53 -0.41 -0.68 1.43 -0.13 -0.91 118.68 123.02 3kf0 s LEU 24 Ca 0.18 0.65 0.03 0.00 -1.03 0.00 0.00 54.13 53.96 3kf0 s LEU 24 Cb -0.15 -3.38 0.11 0.00 0.03 0.00 0.00 46.19 42.80 3kf0 s LEU 24 CO 0.08 -1.53 0.15 -0.62 0.23 0.00 0.00 176.35 174.66 3kf0 s ASP 25 N 4.13 4.40 0.40 2.29 -1.08 -0.55 -4.78 116.67 121.48 3kf0 s ASP 25 Ca 0.58 -2.44 0.28 0.00 -0.52 0.00 0.00 52.55 50.46 3kf0 s ASP 25 Cb -0.13 -1.47 1.37 0.00 -1.46 0.00 0.00 42.92 41.24 3kf0 s ASP 25 CO 0.30 -0.32 1.86 0.71 0.52 0.00 0.00 175.17 178.24 3kf0 h THR 26 N 6.06 0.00 -0.43 1.71 1.35 -1.93 -2.29 112.91 117.37 3kf0 h THR 26 Ca -0.06 -0.15 0.00 0.00 -0.55 0.00 0.00 66.41 65.65 3kf0 h THR 26 Cb 0.97 0.88 0.00 0.00 -1.73 0.00 0.00 68.15 68.27 3kf0 h THR 26 CO 0.57 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.45 3kf0 n GLY 27 N -0.65 1.31 3.44 5.82 0.00 -1.26 -4.85 105.19 109.00 3kf0 n GLY 27 Ca -0.00 -0.58 -0.35 0.00 0.00 0.00 0.00 46.02 45.09 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 -1.43 3.00 0.22 4.61 0.00 -0.86 -4.99 121.76 122.32 3kf0 s ALA 28 Ca 0.36 -0.98 -0.06 0.00 0.00 0.00 0.00 51.96 51.27 3kf0 s ALA 28 Cb 0.19 -1.74 0.18 0.00 0.00 0.00 0.00 23.12 21.76 3kf0 s ALA 28 CO 0.26 -0.13 1.72 -0.44 0.00 0.00 0.00 175.76 177.18 3kf0 h ASP 29 N 7.45 0.99 -2.27 0.00 3.32 -1.88 0.71 116.42 124.73 3kf0 h ASP 29 Ca -0.36 -0.22 -0.59 0.00 0.02 0.00 0.00 57.03 55.88 3kf0 h ASP 29 Cb 1.18 -0.26 -0.14 0.00 0.22 0.00 0.00 39.33 40.33 3kf0 h ASP 29 CO 0.61 0.98 -0.72 -1.81 -1.72 0.00 0.00 179.24 176.58 3kf0 s ASP 30 N -6.53 3.46 -0.15 6.45 1.01 -1.26 -3.07 116.67 116.58 3kf0 s ASP 30 Ca -0.11 -1.11 -0.15 0.00 0.71 0.00 0.00 52.55 51.89 3kf0 s ASP 30 Cb 0.15 -0.29 -0.05 0.00 1.01 0.00 0.00 42.92 43.74 3kf0 s ASP 30 CO 0.84 -0.12 0.32 -0.89 0.21 0.00 0.00 175.17 175.54 3kf0 s THR 31 N -2.65 5.28 -0.08 -1.27 2.01 -1.26 -3.38 115.64 114.29 3kf0 s THR 31 Ca 0.30 0.62 -0.00 0.00 0.31 0.00 0.00 61.69 62.92 3kf0 s THR 31 Cb -0.01 -3.66 0.02 0.00 0.01 0.00 0.00 72.50 68.86 3kf0 s THR 31 CO 0.15 0.38 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.72 3kf0 s VAL 32 N 0.49 0.68 0.17 3.82 1.01 -0.59 -0.87 120.40 125.11 3kf0 s VAL 32 Ca 0.18 -0.10 0.09 0.00 0.00 0.00 0.00 61.98 62.14 3kf0 s VAL 32 Cb -0.13 -0.75 -0.04 0.00 0.00 0.00 0.00 36.38 35.46 3kf0 s VAL 32 CO 0.05 0.30 -0.10 -0.76 0.00 0.00 0.00 175.10 174.59 3kf0 s LEU 33 N 1.61 2.97 0.87 3.92 1.43 0.92 -0.73 118.68 129.67 3kf0 s LEU 33 Ca 0.01 -0.55 -0.12 0.00 -1.03 0.00 0.00 54.13 52.44 3kf0 s LEU 33 Cb -0.13 -1.68 0.08 0.00 0.03 0.00 0.00 46.19 44.49 3kf0 s LEU 33 CO -0.05 0.12 0.90 -0.62 0.23 0.00 0.00 176.35 176.93 3kf0 n GLU 34 N 0.17 -0.15 -1.59 1.70 1.02 -1.26 -1.53 120.64 119.01 3kf0 n GLU 34 Ca -0.11 0.02 -0.57 0.00 -0.02 0.00 0.00 57.16 56.48 3kf0 n GLU 34 Cb 0.55 -2.20 -0.07 0.00 -0.02 0.00 0.00 31.44 29.70 3kf0 n GLU 34 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3kf0 n GLU 35 N -2.91 0.60 -3.57 3.49 -0.58 -1.18 -4.52 120.64 111.97 3kf0 n GLU 35 Ca 0.11 0.22 -0.08 0.00 -0.42 0.00 0.00 57.16 56.99 3kf0 n GLU 35 Cb 0.52 -1.80 -0.02 0.00 -0.57 0.00 0.00 31.44 29.57 3kf0 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kf0 s MET 36 N 0.93 1.02 0.01 3.49 0.23 -1.26 -5.01 119.30 118.71 3kf0 s MET 36 Ca 0.91 -0.45 -0.15 0.00 -1.03 0.00 0.00 55.69 54.97 3kf0 s MET 36 Cb -1.14 0.43 -0.06 0.00 -1.53 0.00 0.00 34.83 32.53 3kf0 s MET 36 CO 0.56 -0.46 0.42 1.21 -2.03 0.00 0.00 175.02 174.73 3kf0 s ASN 37 N -2.66 6.83 0.12 -1.18 2.47 -1.26 -5.00 114.94 114.26 3kf0 s ASN 37 Ca 0.06 0.99 0.05 0.00 0.42 0.00 0.00 52.86 54.38 3kf0 s ASN 37 Cb -0.01 -2.26 -0.04 0.00 -1.45 0.00 0.00 41.25 37.49 3kf0 s ASN 37 CO -0.06 0.31 -0.12 -0.76 -3.72 0.00 0.00 177.10 172.75 3kf0 s LEU 38 N -1.14 2.43 0.56 3.21 1.43 -1.26 -5.03 118.68 118.88 3kf0 s LEU 38 Ca 0.25 -0.86 -0.19 0.00 -1.03 0.00 0.00 54.13 52.30 3kf0 s LEU 38 Cb -0.17 -0.46 -0.05 0.00 0.03 0.00 0.00 46.19 45.54 3kf0 s LEU 38 CO 0.14 -0.21 1.14 -2.16 0.23 0.00 0.00 176.35 175.50 3kf0 s PRO 39 N -2.93 3.26 0.10 1.29 0.04 -1.26 -4.91 135.00 130.59 3kf0 s PRO 39 Ca 0.10 1.65 0.00 0.00 0.04 0.00 0.00 61.00 62.79 3kf0 s PRO 39 Cb -0.03 -1.99 0.00 0.00 0.04 0.00 0.00 34.50 32.52 3kf0 s PRO 39 CO 0.02 -0.93 0.00 0.41 0.04 0.00 0.00 177.00 176.54 3kf0 n GLY 40 N 0.21 -3.13 3.90 0.56 0.00 -1.26 -4.90 105.19 100.56 3kf0 n GLY 40 Ca 0.12 -1.86 -0.29 0.00 0.00 0.00 0.00 46.02 43.99 3kf0 n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3kf0 s ARG 41 N -0.76 3.51 0.19 1.61 1.70 -1.26 -5.10 118.95 118.84 3kf0 s ARG 41 Ca 0.00 0.36 0.03 0.00 -0.47 0.00 0.00 55.73 55.65 3kf0 s ARG 41 Cb 0.00 -2.27 -0.05 0.00 -0.57 0.00 0.00 34.95 32.06 3kf0 s ARG 41 CO 0.00 -0.37 -0.01 1.67 -1.08 0.00 0.00 175.30 175.51 3kf0 s TRP 42 N -2.91 1.36 0.02 5.89 1.48 -1.26 -4.55 118.94 118.97 3kf0 s TRP 42 Ca 0.50 -0.94 0.00 0.00 -1.06 0.00 0.00 56.10 54.60 3kf0 s TRP 42 Cb -0.11 -0.77 -0.02 0.00 -1.16 0.00 0.00 33.47 31.42 3kf0 s TRP 42 CO 0.48 -0.10 -0.03 -1.59 -4.06 0.00 0.00 176.95 171.65 3kf0 s LYS 43 N -3.87 0.30 0.59 3.25 -2.85 -0.97 -4.92 119.74 111.27 3kf0 s LYS 43 Ca 0.25 -0.57 -0.17 0.00 -1.00 0.00 0.00 55.97 54.47 3kf0 s LYS 43 Cb 0.05 0.06 -0.03 0.00 -2.06 0.00 0.00 37.83 35.85 3kf0 s LYS 43 CO 0.05 -0.04 1.11 -1.25 0.10 0.00 0.00 175.35 175.32 3kf0 s PRO 44 N -1.34 3.16 -0.07 1.78 0.04 -1.26 -0.49 135.00 136.82 3kf0 s PRO 44 Ca -0.14 1.46 -0.16 0.00 0.04 0.00 0.00 61.00 62.20 3kf0 s PRO 44 Cb -0.09 -1.99 0.03 0.00 0.04 0.00 0.00 34.50 32.49 3kf0 s PRO 44 CO -0.01 -0.97 0.37 0.21 0.04 0.00 0.00 177.00 176.64 3kf0 s LYS 45 N -3.69 0.63 -0.14 4.56 2.20 -0.65 -4.84 119.74 117.81 3kf0 s LYS 45 Ca 0.69 0.12 -0.07 0.00 -0.36 0.00 0.00 55.97 56.36 3kf0 s LYS 45 Cb -0.21 0.29 -0.04 0.00 -1.51 0.00 0.00 37.83 36.36 3kf0 s LYS 45 CO 0.33 -0.15 0.10 -1.64 -0.36 0.00 0.00 175.35 173.63 3kf0 s MET 46 N -0.74 3.63 0.04 4.03 -1.94 -1.26 -0.64 119.30 122.41 3kf0 s MET 46 Ca -0.08 -0.23 0.06 0.00 -1.71 0.00 0.00 55.69 53.72 3kf0 s MET 46 Cb -0.04 -3.18 -0.02 0.00 2.01 0.00 0.00 34.83 33.60 3kf0 s MET 46 CO 0.03 0.57 -0.18 0.96 -0.01 0.00 0.00 175.02 176.40 3kf0 s ILE 47 N -0.45 1.41 0.25 2.53 -4.36 -0.31 -4.97 121.20 115.30 3kf0 s ILE 47 Ca 0.11 -1.08 0.11 0.00 -0.26 0.00 0.00 60.65 59.54 3kf0 s ILE 47 Cb -0.12 -1.24 -0.05 0.00 1.25 0.00 0.00 42.46 42.31 3kf0 s ILE 47 CO 0.02 0.14 -0.17 -0.83 0.24 0.00 0.00 174.94 174.33 3kf0 s GLY 48 N -1.10 1.81 0.00 6.27 0.00 -1.26 -0.71 107.32 112.33 3kf0 s GLY 48 Ca 0.05 -1.77 0.00 0.00 0.00 0.00 0.00 44.72 43.00 3kf0 s GLY 48 CO 0.01 -1.84 0.00 0.61 0.00 0.00 0.00 173.10 171.89 3kf0 n GLY 49 N -0.42 2.05 3.67 0.20 0.00 -0.40 -4.99 105.19 105.31 3kf0 n GLY 49 Ca -0.07 -0.63 -0.42 0.00 0.00 0.00 0.00 46.02 44.90 3kf0 n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3kf0 n ILE 50 N 0.00 0.62 0.00 -0.61 2.08 -1.26 -2.04 119.36 118.14 3kf0 n ILE 50 Ca 0.00 -0.11 0.00 0.00 0.56 0.00 0.00 62.75 63.20 3kf0 n ILE 50 Cb 0.00 -2.24 0.00 0.00 -0.75 0.00 0.00 39.64 36.65 3kf0 n ILE 50 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 3kf0 n GLY 51 N 4.44 0.20 0.00 7.39 0.00 -1.26 -4.96 105.19 111.00 3kf0 n GLY 51 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -1.86 0.21 3.53 -0.02 0.00 -0.87 -5.07 105.19 101.11 3kf0 n GLY 52 Ca 0.00 -2.02 -0.30 0.00 0.00 0.00 0.00 46.02 43.70 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 0.00 2.64 0.14 1.61 0.40 -1.26 -1.27 117.98 120.23 3kf0 s PHE 53 Ca 0.00 -0.21 0.08 0.00 -0.60 0.00 0.00 56.93 56.20 3kf0 s PHE 53 Cb 0.00 -1.39 -0.04 0.00 0.51 0.00 0.00 43.02 42.10 3kf0 s PHE 53 CO 0.00 0.40 -0.18 0.96 0.70 0.00 0.00 175.22 177.10 3kf0 s ILE 54 N -1.17 1.67 -0.09 0.64 -4.36 0.12 -4.96 121.20 113.05 3kf0 s ILE 54 Ca 0.19 -1.76 -0.20 0.00 -0.26 0.00 0.00 60.65 58.62 3kf0 s ILE 54 Cb -0.11 -1.68 -0.04 0.00 1.25 0.00 0.00 42.46 41.88 3kf0 s ILE 54 CO 0.12 -0.27 0.56 -0.75 0.24 0.00 0.00 174.94 174.83 3kf0 s LYS 55 N -2.52 4.36 0.33 0.37 2.20 -1.26 -1.17 119.74 122.05 3kf0 s LYS 55 Ca 0.11 0.61 0.04 0.00 -0.36 0.00 0.00 55.97 56.37 3kf0 s LYS 55 Cb -0.07 -3.43 -0.06 0.00 -1.51 0.00 0.00 37.83 32.76 3kf0 s LYS 55 CO 0.05 0.15 0.06 0.14 -0.36 0.00 0.00 175.35 175.40 3kf0 s VAL 56 N 0.59 1.15 -0.16 4.02 -7.23 0.19 -4.56 120.40 114.39 3kf0 s VAL 56 Ca 0.30 -2.00 -0.05 0.00 -1.81 0.00 0.00 61.98 58.42 3kf0 s VAL 56 Cb -0.16 -2.77 -0.03 0.00 0.56 0.00 0.00 36.38 33.97 3kf0 s VAL 56 CO 0.13 0.00 -0.00 -0.13 -0.31 0.00 0.00 175.10 174.79 3kf0 s ARG 57 N -3.89 3.74 -0.28 4.82 0.52 0.12 -1.64 118.95 122.34 3kf0 s ARG 57 Ca 0.36 -0.45 -0.12 0.00 -0.52 0.00 0.00 55.73 55.00 3kf0 s ARG 57 Cb 0.09 -3.01 -0.05 0.00 0.52 0.00 0.00 34.95 32.50 3kf0 s ARG 57 CO 0.15 0.28 0.21 -1.14 0.02 0.00 0.00 175.30 174.83 3kf0 s GLN 58 N 0.29 3.94 -0.09 3.54 0.74 0.35 -1.13 119.66 127.30 3kf0 s GLN 58 Ca -0.01 -0.30 0.00 0.00 0.05 0.00 0.00 55.36 55.11 3kf0 s GLN 58 Cb -0.13 -3.67 -0.03 0.00 1.10 0.00 0.00 33.01 30.28 3kf0 s GLN 58 CO 0.02 -0.20 -0.08 0.71 -0.55 0.00 0.00 175.29 175.19 3kf0 s TYR 59 N 1.79 2.92 0.27 1.67 1.51 -0.16 -2.30 117.35 123.05 3kf0 s TYR 59 Ca 0.08 -0.15 0.06 0.00 -1.01 0.00 0.00 57.07 56.06 3kf0 s TYR 59 Cb -0.16 -1.77 -0.03 0.00 -0.11 0.00 0.00 41.96 39.89 3kf0 s TYR 59 CO 0.11 0.17 0.29 -0.51 -1.11 0.00 0.00 175.55 174.50 3kf0 s ASP 60 N -0.41 5.78 -1.49 2.29 1.01 -1.26 -0.49 116.67 122.10 3kf0 s ASP 60 Ca 0.06 -0.18 -0.10 0.00 0.71 0.00 0.00 52.55 53.04 3kf0 s ASP 60 Cb -0.12 -1.46 0.07 0.00 1.01 0.00 0.00 42.92 42.42 3kf0 s ASP 60 CO 0.02 -0.14 0.81 0.00 0.21 0.00 0.00 175.17 176.07 3kf0 n GLN 61 N -1.33 -4.70 -3.32 8.23 6.02 -1.17 -4.92 117.38 116.18 3kf0 n GLN 61 Ca -0.06 0.54 -0.38 0.00 -0.01 0.00 0.00 57.00 57.08 3kf0 n GLN 61 Cb 0.58 -5.22 -0.06 0.00 1.02 0.00 0.00 30.24 26.56 3kf0 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3kf0 s ILE 62 N -3.48 5.07 0.13 5.09 -1.09 -0.10 -4.78 121.20 122.04 3kf0 s ILE 62 Ca 0.43 1.01 -0.24 0.00 -2.23 0.00 0.00 60.65 59.62 3kf0 s ILE 62 Cb -0.22 -3.83 -0.07 0.00 -1.58 0.00 0.00 42.46 36.76 3kf0 s ILE 62 CO 0.85 0.41 0.75 -0.76 -1.23 0.00 0.00 174.94 174.96 3kf0 s LEU 63 N 0.01 4.56 -0.00 2.97 1.43 -1.26 -1.85 118.68 124.53 3kf0 s LEU 63 Ca 0.27 1.56 -0.07 0.00 -1.03 0.00 0.00 54.13 54.86 3kf0 s LEU 63 Cb -0.16 -3.23 0.00 0.00 0.03 0.00 0.00 46.19 42.83 3kf0 s LEU 63 CO 0.13 0.18 0.13 -0.51 0.23 0.00 0.00 176.35 176.52 3kf0 s ILE 64 N -0.94 0.07 -0.13 -0.59 2.07 -0.50 -4.53 121.20 116.65 3kf0 s ILE 64 Ca 0.35 -0.61 0.02 0.00 -1.41 0.00 0.00 60.65 59.00 3kf0 s ILE 64 Cb -0.22 -0.40 -0.00 0.00 0.13 0.00 0.00 42.46 41.97 3kf0 s ILE 64 CO 0.25 -0.34 -0.19 -1.61 -1.91 0.00 0.00 174.94 171.14 3kf0 s GLU 65 N -1.21 3.14 -0.24 3.50 2.02 -0.44 -0.85 118.70 124.62 3kf0 s GLU 65 Ca -0.13 -0.81 0.01 0.00 0.02 0.00 0.00 54.97 54.06 3kf0 s GLU 65 Cb -0.07 -2.47 0.06 0.00 0.10 0.00 0.00 34.13 31.75 3kf0 s GLU 65 CO 0.01 0.10 -0.06 0.42 0.02 0.00 0.00 175.26 175.74 3kf0 s ILE 66 N 0.58 1.64 -1.41 -1.63 1.01 0.59 -0.80 121.20 121.18 3kf0 s ILE 66 Ca -0.11 -1.28 -0.07 0.00 0.00 0.00 0.00 60.65 59.19 3kf0 s ILE 66 Cb -0.16 -1.87 0.04 0.00 0.01 0.00 0.00 42.46 40.47 3kf0 s ILE 66 CO 0.03 -0.08 0.52 0.00 0.00 0.00 0.00 174.94 175.42 3kf0 n GLY 68 N -1.33 1.53 3.62 0.00 0.00 -1.26 -5.01 105.19 102.73 3kf0 n GLY 68 Ca -0.07 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.55 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 -3.25 3.27 0.32 1.61 4.02 -0.57 -5.06 115.29 115.63 3kf0 s HIS 69 Ca 0.00 0.58 -0.20 0.00 1.02 0.00 0.00 55.06 56.46 3kf0 s HIS 69 Cb 0.00 -2.66 -0.09 0.00 -1.02 0.00 0.00 32.58 28.80 3kf0 s HIS 69 CO 0.00 -0.24 0.82 -1.59 1.02 0.00 0.00 174.74 174.75 3kf0 s LYS 70 N 2.15 4.22 0.19 1.40 -2.85 -1.26 -0.30 119.74 123.30 3kf0 s LYS 70 Ca 0.19 0.94 -0.11 0.00 -1.00 0.00 0.00 55.97 55.99 3kf0 s LYS 70 Cb -0.16 -2.54 -0.00 0.00 -2.06 0.00 0.00 37.83 33.07 3kf0 s LYS 70 CO 0.09 0.19 0.38 0.00 0.10 0.00 0.00 175.35 176.11 3kf0 s ALA 71 N -1.86 -0.21 0.00 0.59 0.00 -0.03 -4.82 121.76 115.43 3kf0 s ALA 71 Ca 0.53 -0.77 0.00 0.00 0.00 0.00 0.00 51.96 51.71 3kf0 s ALA 71 Cb -0.13 0.93 -0.00 0.00 0.00 0.00 0.00 23.12 23.92 3kf0 s ALA 71 CO 0.18 -0.73 -0.01 -1.50 0.00 0.00 0.00 175.76 173.71 3kf0 s ILE 72 N -3.97 0.04 -1.35 0.00 2.07 -1.26 -1.41 121.20 115.33 3kf0 s ILE 72 Ca 0.18 -0.12 0.00 0.00 -1.41 0.00 0.00 60.65 59.30 3kf0 s ILE 72 Cb 0.02 -0.06 0.00 0.00 0.13 0.00 0.00 42.46 42.54 3kf0 s ILE 72 CO 0.02 -0.05 0.00 0.61 -1.91 0.00 0.00 174.94 173.62 3kf0 n GLY 73 N 2.91 -1.04 3.74 1.50 0.00 -0.77 -4.92 105.19 106.61 3kf0 n GLY 73 Ca -0.13 -0.86 -0.40 0.00 0.00 0.00 0.00 46.02 44.63 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 -3.00 4.32 -0.07 2.61 2.01 -1.26 -0.92 115.64 119.33 3kf0 s THR 74 Ca 0.00 2.03 0.03 0.00 0.31 0.00 0.00 61.69 64.06 3kf0 s THR 74 Cb 0.00 -4.30 0.01 0.00 0.01 0.00 0.00 72.50 68.22 3kf0 s THR 74 CO 0.00 0.41 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.51 3kf0 s VAL 75 N -0.59 1.28 -0.03 3.82 1.01 0.36 -4.49 120.40 121.76 3kf0 s VAL 75 Ca 0.43 -0.57 -0.03 0.00 0.00 0.00 0.00 61.98 61.81 3kf0 s VAL 75 Cb -0.24 -1.15 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 3kf0 s VAL 75 CO 0.30 0.39 0.14 -0.76 0.00 0.00 0.00 175.10 175.17 3kf0 s LEU 76 N 0.56 4.22 -0.04 3.92 1.43 -0.05 -0.99 118.68 127.73 3kf0 s LEU 76 Ca -0.14 0.31 0.03 0.00 -1.03 0.00 0.00 54.13 53.29 3kf0 s LEU 76 Cb -0.16 -2.40 0.01 0.00 0.03 0.00 0.00 46.19 43.67 3kf0 s LEU 76 CO 0.04 0.30 -0.11 -0.69 0.23 0.00 0.00 176.35 176.12 3kf0 s VAL 77 N -1.22 1.00 -0.94 -1.59 1.01 -0.28 -0.06 120.40 118.32 3kf0 s VAL 77 Ca 0.23 -0.44 0.00 0.00 0.00 0.00 0.00 61.98 61.77 3kf0 s VAL 77 Cb -0.12 -0.90 0.00 0.00 0.00 0.00 0.00 36.38 35.35 3kf0 s VAL 77 CO 0.14 0.31 0.00 0.61 0.00 0.00 0.00 175.10 176.16 3kf0 n GLY 78 N 3.52 -1.14 2.38 4.51 0.00 -0.58 -0.70 105.19 113.18 3kf0 n GLY 78 Ca -0.21 -0.85 -0.30 0.00 0.00 0.00 0.00 46.02 44.66 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 2.98 -3.44 1.61 -0.04 -1.26 -3.09 135.00 131.75 3kf0 n PRO 79 Ca 0.00 -1.82 -0.38 0.00 -0.04 0.00 0.00 63.50 61.27 3kf0 n PRO 79 Cb 0.00 -2.59 -0.06 0.00 -0.04 0.00 0.00 33.50 30.81 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 2.46 5.08 0.25 0.52 -1.32 -1.26 -4.98 115.64 116.38 3kf0 s THR 80 Ca 0.59 0.87 0.33 0.00 -1.21 0.00 0.00 61.69 62.27 3kf0 s THR 80 Cb 0.17 -3.75 0.36 0.00 -1.51 0.00 0.00 72.50 67.76 3kf0 s THR 80 CO -0.05 0.49 2.03 1.55 -2.21 0.00 0.00 174.62 176.43 3kf0 h PRO 81 N 5.46 0.00 -3.90 7.08 0.13 -1.99 -3.41 132.00 135.38 3kf0 h PRO 81 Ca -0.47 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.42 3kf0 h PRO 81 Cb 1.20 0.00 -0.26 0.00 0.13 0.00 0.00 31.00 32.07 3kf0 h PRO 81 CO 0.67 0.06 -0.72 0.54 -0.23 0.00 0.00 178.00 178.32 3kf0 s VAL 82 N -3.83 0.10 0.12 1.56 0.11 -1.26 -5.06 120.40 112.13 3kf0 s VAL 82 Ca -0.01 -0.25 -0.31 0.00 -2.93 0.00 0.00 61.98 58.49 3kf0 s VAL 82 Cb 0.10 -0.13 -0.07 0.00 -1.53 0.00 0.00 36.38 34.75 3kf0 s VAL 82 CO 0.55 -0.09 1.29 0.20 -3.33 0.00 0.00 175.10 173.71 3kf0 s ASN 83 N -0.36 6.95 -0.14 3.54 0.01 -1.26 -4.71 114.94 118.97 3kf0 s ASN 83 Ca -0.03 2.22 0.01 0.00 -0.71 0.00 0.00 52.86 54.35 3kf0 s ASN 83 Cb -0.03 -2.59 0.02 0.00 0.41 0.00 0.00 41.25 39.06 3kf0 s ASN 83 CO -0.00 -0.54 -0.17 -0.63 -1.51 0.00 0.00 177.10 174.25 3kf0 s ILE 84 N 0.82 1.76 -0.42 0.60 -1.09 0.09 -0.55 121.20 122.40 3kf0 s ILE 84 Ca 0.60 -0.78 -0.17 0.00 -2.23 0.00 0.00 60.65 58.07 3kf0 s ILE 84 Cb -0.34 -1.60 0.02 0.00 -1.58 0.00 0.00 42.46 38.97 3kf0 s ILE 84 CO 0.32 0.49 0.44 -0.63 -1.23 0.00 0.00 174.94 174.33 3kf0 s ILE 85 N 1.14 5.08 0.76 2.92 -1.09 -0.09 -1.54 121.20 128.39 3kf0 s ILE 85 Ca -0.01 -0.37 -0.02 0.00 -2.23 0.00 0.00 60.65 58.01 3kf0 s ILE 85 Cb -0.14 -4.05 0.14 0.00 -1.58 0.00 0.00 42.46 36.83 3kf0 s ILE 85 CO -0.06 -0.44 1.04 -0.83 -1.23 0.00 0.00 174.94 173.42 3kf0 s GLY 86 N 1.84 1.76 0.53 6.18 0.00 -1.22 -1.48 107.32 114.93 3kf0 s GLY 86 Ca 0.12 -1.71 0.19 0.00 0.00 0.00 0.00 44.72 43.31 3kf0 s GLY 86 CO 0.13 -1.10 2.12 3.21 0.00 0.00 0.00 173.10 177.46 3kf0 h ARG 87 N -0.68 0.00 0.00 2.90 3.08 -0.91 -1.16 114.38 117.61 3kf0 h ARG 87 Ca -0.37 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 59.68 3kf0 h ARG 87 Cb 1.26 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 31.31 3kf0 h ARG 87 CO 0.39 0.00 -0.00 -2.95 -1.07 0.00 0.00 179.97 176.34 3kf0 h ASN 88 N 0.00 0.00 0.00 7.04 -1.07 -1.80 -1.98 115.58 117.77 3kf0 h ASN 88 Ca 0.06 0.00 -0.20 0.00 0.07 0.00 0.00 56.30 56.23 3kf0 h ASN 88 Cb 0.23 0.00 -0.04 0.00 -2.07 0.00 0.00 38.32 36.44 3kf0 h ASN 88 CO -0.00 0.00 -1.89 0.18 0.07 0.00 0.00 177.43 175.79 3kf0 n LEU 89 N -3.98 0.00 -0.20 6.14 4.77 -0.66 -4.49 117.00 118.57 3kf0 n LEU 89 Ca -0.03 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 55.98 3kf0 n LEU 89 Cb 0.09 0.27 0.28 0.00 -2.33 0.00 0.00 43.42 41.73 3kf0 n LEU 89 CO 0.29 0.27 1.23 -0.07 -1.33 0.00 0.00 177.39 177.78 3kf0 h LEU 90 N 0.00 0.79 -0.98 2.23 3.38 -0.97 -2.17 115.31 117.59 3kf0 h LEU 90 Ca -0.30 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.62 3kf0 h LEU 90 Cb 1.61 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 42.14 3kf0 h LEU 90 CO 0.02 0.55 0.26 0.71 0.09 0.00 0.00 178.44 180.07 3kf0 h THR 91 N 0.93 1.23 0.00 0.22 1.35 -1.60 -1.85 112.91 113.19 3kf0 h THR 91 Ca 0.29 -0.75 -0.07 0.00 -0.55 0.00 0.00 66.41 65.33 3kf0 h THR 91 Cb 0.01 0.44 -0.01 0.00 -1.73 0.00 0.00 68.15 66.86 3kf0 h THR 91 CO -0.08 0.30 -0.35 1.56 -0.25 0.00 0.00 175.52 176.70 3kf0 h GLN 92 N 0.97 0.00 -0.13 4.72 1.08 -1.62 -2.09 115.11 118.04 3kf0 h GLN 92 Ca 0.23 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.43 3kf0 h GLN 92 Cb 0.20 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.63 3kf0 h GLN 92 CO -0.02 0.35 0.00 0.44 -0.95 0.00 0.00 178.83 178.65 3kf0 n ILE 93 N -3.73 0.15 -1.86 2.54 -5.35 -1.15 -4.94 119.36 105.02 3kf0 n ILE 93 Ca -0.01 -0.41 0.00 0.00 -0.27 0.00 0.00 62.75 62.06 3kf0 n ILE 93 Cb 0.45 0.74 0.00 0.00 -1.74 0.00 0.00 39.64 39.08 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 0.37 3.71 3.28 0.00 -0.79 -5.02 105.19 108.00 3kf0 n GLY 94 Ca 0.17 -0.92 -0.41 0.00 0.00 0.00 0.00 46.02 44.86 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 0.88 0.96 -0.08 0.00 -4.23 -1.26 -4.67 115.64 107.23 3kf0 s THR 96 Ca 0.48 -2.01 -0.13 0.00 -1.18 0.00 0.00 61.69 58.85 3kf0 s THR 96 Cb -0.20 -1.87 -0.05 0.00 1.34 0.00 0.00 72.50 71.71 3kf0 s THR 96 CO 0.26 -0.72 0.33 -0.76 -0.54 0.00 0.00 174.62 173.19 3kf0 s LEU 97 N -3.14 4.37 -0.05 4.79 1.43 -1.26 -5.09 118.68 119.72 3kf0 s LEU 97 Ca 0.17 0.72 0.01 0.00 -1.03 0.00 0.00 54.13 54.00 3kf0 s LEU 97 Cb 0.04 -2.44 0.02 0.00 0.03 0.00 0.00 46.19 43.85 3kf0 s LEU 97 CO 0.00 0.24 -0.05 0.20 0.23 0.00 0.00 176.35 176.97 3kf0 s ASN 98 N -0.42 1.13 0.00 2.29 -0.87 -1.26 -5.30 114.94 110.51 3kf0 s ASN 98 Ca 0.20 -0.14 0.00 0.00 -1.57 0.00 0.00 52.86 51.35 3kf0 s ASN 98 Cb -0.15 -0.49 0.00 0.00 -0.02 0.00 0.00 41.25 40.59 3kf0 s ASN 98 CO 0.08 -0.07 0.00 2.22 -2.57 0.00 0.00 177.10 176.77