#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 3.71 -0.20 0.54 0.74 -1.26 -5.11 119.66 118.09 3kf1 s GLN 2 Ca 0.00 -0.49 -0.01 0.00 0.05 0.00 0.00 55.36 54.92 3kf1 s GLN 2 Cb 0.00 -3.01 0.01 0.00 1.10 0.00 0.00 33.01 31.11 3kf1 s GLN 2 CO 0.00 0.18 -0.15 0.42 -0.55 0.00 0.00 175.29 175.20 3kf1 s ILE 3 N 0.54 2.49 0.66 -2.34 1.01 -1.26 -5.12 121.20 117.18 3kf1 s ILE 3 Ca -0.01 -0.82 -0.08 0.00 0.00 0.00 0.00 60.65 59.74 3kf1 s ILE 3 Cb -0.14 -2.09 0.02 0.00 0.01 0.00 0.00 42.46 40.26 3kf1 s ILE 3 CO 0.02 0.49 1.00 0.42 0.00 0.00 0.00 174.94 176.87 3kf1 s THR 4 N 1.35 3.32 -0.17 2.92 -4.23 -1.26 -5.01 115.64 112.56 3kf1 s THR 4 Ca 0.05 0.14 0.16 0.00 -1.18 0.00 0.00 61.69 60.86 3kf1 s THR 4 Cb -0.14 -3.38 0.39 0.00 1.34 0.00 0.00 72.50 70.72 3kf1 s THR 4 CO -0.10 -0.44 1.26 0.18 -0.54 0.00 0.00 174.62 174.99 3kf1 n LEU 5 N -2.82 2.97 0.03 4.79 4.77 -1.26 -4.56 117.00 120.92 3kf1 n LEU 5 Ca 0.06 -3.29 0.02 0.00 -0.03 0.00 0.00 56.01 52.77 3kf1 n LEU 5 Cb 0.58 -0.50 0.37 0.00 -2.33 0.00 0.00 43.42 41.54 3kf1 n LEU 5 CO 0.55 0.88 1.01 -0.50 -1.33 0.00 0.00 177.39 177.99 3kf1 h TRP 6 N 0.70 0.46 -2.41 -1.77 -0.00 -2.06 -3.44 115.95 107.43 3kf1 h TRP 6 Ca 0.03 -0.03 -0.53 0.00 -0.00 0.00 0.00 58.89 58.36 3kf1 h TRP 6 Cb 1.18 -0.14 -0.14 0.00 -0.00 0.00 0.00 29.16 30.06 3kf1 h TRP 6 CO 0.36 0.42 -0.60 0.15 -0.00 0.00 0.00 178.44 178.76 3kf1 s LYS 7 N -5.11 1.77 0.34 0.49 1.02 -1.26 -5.11 119.74 111.88 3kf1 s LYS 7 Ca -0.07 -2.00 -0.29 0.00 0.02 0.00 0.00 55.97 53.63 3kf1 s LYS 7 Cb 0.16 -1.11 -0.11 0.00 -0.52 0.00 0.00 37.83 36.26 3kf1 s LYS 7 CO 0.74 -0.16 1.46 1.03 -0.92 0.00 0.00 175.35 177.50 3kf1 s ARG 8 N -3.83 4.18 -1.29 1.68 0.52 -1.26 -4.87 118.95 114.08 3kf1 s ARG 8 Ca 0.35 2.46 -0.16 0.00 -0.52 0.00 0.00 55.73 57.87 3kf1 s ARG 8 Cb 0.09 -3.02 0.10 0.00 0.52 0.00 0.00 34.95 32.64 3kf1 s ARG 8 CO 0.16 -0.46 1.73 -0.35 0.02 0.00 0.00 175.30 176.40 3kf1 n PRO 9 N 1.04 3.24 -3.17 3.54 -0.04 -1.26 -4.95 135.00 133.40 3kf1 n PRO 9 Ca 0.03 -3.37 -0.39 0.00 -0.04 0.00 0.00 63.50 59.72 3kf1 n PRO 9 Cb 0.40 -3.30 -0.05 0.00 -0.04 0.00 0.00 33.50 30.51 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 2.86 4.38 0.23 1.53 1.43 -1.26 -0.99 118.68 126.86 3kf1 s LEU 10 Ca 0.49 1.15 0.02 0.00 -1.03 0.00 0.00 54.13 54.76 3kf1 s LEU 10 Cb 0.04 -2.96 -0.05 0.00 0.03 0.00 0.00 46.19 43.25 3kf1 s LEU 10 CO 0.03 0.04 0.04 0.68 0.23 0.00 0.00 176.35 177.37 3kf1 s VAL 11 N 0.10 0.75 -0.06 -1.59 -7.23 0.33 -4.94 120.40 107.75 3kf1 s VAL 11 Ca 0.32 -2.00 -0.15 0.00 -1.81 0.00 0.00 61.98 58.34 3kf1 s VAL 11 Cb -0.18 -2.42 -0.05 0.00 0.56 0.00 0.00 36.38 34.29 3kf1 s VAL 11 CO 0.17 -0.22 0.40 -0.89 -0.31 0.00 0.00 175.10 174.25 3kf1 s THR 12 N -3.62 5.13 0.36 5.32 2.01 -1.26 -0.80 115.64 122.79 3kf1 s THR 12 Ca 0.31 0.79 0.07 0.00 0.31 0.00 0.00 61.69 63.18 3kf1 s THR 12 Cb 0.07 -3.71 -0.07 0.00 0.01 0.00 0.00 72.50 68.80 3kf1 s THR 12 CO 0.10 0.48 -0.03 0.27 -0.69 0.00 0.00 174.62 174.75 3kf1 s ILE 13 N -0.37 1.90 -0.07 1.82 -4.36 0.00 -2.81 121.20 117.31 3kf1 s ILE 13 Ca 0.23 -2.08 0.00 0.00 -0.26 0.00 0.00 60.65 58.54 3kf1 s ILE 13 Cb -0.15 -2.78 0.02 0.00 1.25 0.00 0.00 42.46 40.80 3kf1 s ILE 13 CO 0.11 -0.11 -0.05 -0.75 0.24 0.00 0.00 174.94 174.37 3kf1 s LYS 14 N -3.71 1.07 -0.14 0.37 2.20 -0.20 -1.75 119.74 117.58 3kf1 s LYS 14 Ca 0.34 -0.14 -0.08 0.00 -0.36 0.00 0.00 55.97 55.73 3kf1 s LYS 14 Cb 0.07 -1.13 0.05 0.00 -1.51 0.00 0.00 37.83 35.31 3kf1 s LYS 14 CO 0.16 -0.16 0.34 -1.50 -0.36 0.00 0.00 175.35 173.83 3kf1 s ILE 15 N 1.31 -0.03 -1.59 5.43 2.07 -0.20 -1.25 121.20 126.94 3kf1 s ILE 15 Ca -0.04 0.11 -0.15 0.00 -1.41 0.00 0.00 60.65 59.16 3kf1 s ILE 15 Cb -0.14 -0.51 0.11 0.00 0.13 0.00 0.00 42.46 42.05 3kf1 s ILE 15 CO -0.03 0.04 0.93 0.61 -1.91 0.00 0.00 174.94 174.59 3kf1 n GLY 16 N 4.18 -0.48 1.32 1.50 0.00 -1.26 -0.78 105.19 109.67 3kf1 n GLY 16 Ca -0.24 0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.96 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 -1.60 2.31 3.77 -0.02 0.00 -1.26 -5.03 105.19 103.35 3kf1 n GLY 17 Ca 0.05 -0.46 -0.41 0.00 0.00 0.00 0.00 46.02 45.21 3kf1 n GLY 17 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3kf1 n GLN 18 N 0.00 2.50 -3.64 1.61 6.02 0.04 -4.97 117.38 118.94 3kf1 n GLN 18 Ca 0.00 0.88 -0.37 0.00 -0.01 0.00 0.00 57.00 57.50 3kf1 n GLN 18 Cb 0.00 -2.66 -0.07 0.00 1.02 0.00 0.00 30.24 28.53 3kf1 n GLN 18 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 3kf1 s LEU 19 N -2.38 4.34 0.06 1.08 1.43 -1.26 -1.03 118.68 120.91 3kf1 s LEU 19 Ca 0.57 0.59 -0.03 0.00 -1.03 0.00 0.00 54.13 54.22 3kf1 s LEU 19 Cb -0.46 -2.31 -0.03 0.00 0.03 0.00 0.00 46.19 43.42 3kf1 s LEU 19 CO 0.61 0.25 0.04 -0.54 0.23 0.00 0.00 176.35 176.94 3kf1 s LYS 20 N -0.37 0.65 -0.06 1.70 1.02 -0.71 -5.00 119.74 116.97 3kf1 s LYS 20 Ca 0.17 -1.09 -0.04 0.00 0.02 0.00 0.00 55.97 55.03 3kf1 s LYS 20 Cb -0.13 0.24 -0.04 0.00 -0.52 0.00 0.00 37.83 37.38 3kf1 s LYS 20 CO 0.06 -0.15 0.14 -2.00 -0.92 0.00 0.00 175.35 172.48 3kf1 s GLU 21 N -3.68 3.37 0.06 1.68 2.12 -1.26 -0.82 118.70 120.17 3kf1 s GLU 21 Ca 0.04 -0.26 -0.11 0.00 0.36 0.00 0.00 54.97 55.00 3kf1 s GLU 21 Cb 0.06 -3.09 0.01 0.00 0.26 0.00 0.00 34.13 31.36 3kf1 s GLU 21 CO -0.09 0.72 0.24 0.00 -0.54 0.00 0.00 175.26 175.59 3kf1 s ALA 22 N -1.16 -0.47 -0.21 6.30 0.00 0.02 -4.53 121.76 121.71 3kf1 s ALA 22 Ca 0.21 -0.24 -0.13 0.00 0.00 0.00 0.00 51.96 51.80 3kf1 s ALA 22 Cb -0.12 0.36 -0.05 0.00 0.00 0.00 0.00 23.12 23.31 3kf1 s ALA 22 CO 0.11 -0.42 0.25 -1.17 0.00 0.00 0.00 175.76 174.53 3kf1 s LEU 23 N -2.27 4.15 -0.36 0.00 2.96 0.37 -0.51 118.68 123.01 3kf1 s LEU 23 Ca -0.03 0.30 -0.29 0.00 -0.22 0.00 0.00 54.13 53.90 3kf1 s LEU 23 Cb 0.00 -2.27 -0.00 0.00 0.50 0.00 0.00 46.19 44.42 3kf1 s LEU 23 CO -0.06 0.03 1.51 -0.76 -1.32 0.00 0.00 176.35 175.76 3kf1 s LEU 24 N 1.01 3.62 -0.37 -0.68 1.43 -0.16 -0.91 118.68 122.63 3kf1 s LEU 24 Ca 0.12 1.05 0.02 0.00 -1.03 0.00 0.00 54.13 54.30 3kf1 s LEU 24 Cb -0.14 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.66 3kf1 s LEU 24 CO 0.05 -1.45 0.12 -0.62 0.23 0.00 0.00 176.35 174.68 3kf1 s ASP 25 N 4.35 4.37 0.54 2.29 -1.08 -0.11 -4.79 116.67 122.24 3kf1 s ASP 25 Ca 0.66 -2.19 0.35 0.00 -0.52 0.00 0.00 52.55 50.84 3kf1 s ASP 25 Cb -0.17 -1.35 1.59 0.00 -1.46 0.00 0.00 42.92 41.53 3kf1 s ASP 25 CO 0.32 -0.36 2.04 0.71 0.52 0.00 0.00 175.17 178.40 3kf1 h THR 26 N 6.26 0.00 0.00 1.71 1.35 -1.93 -2.31 112.91 117.98 3kf1 h THR 26 Ca -0.07 -0.32 0.00 0.00 -0.55 0.00 0.00 66.41 65.47 3kf1 h THR 26 Cb 0.99 1.27 0.00 0.00 -1.73 0.00 0.00 68.15 68.68 3kf1 h THR 26 CO 0.53 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.41 3kf1 n GLY 27 N -0.32 -1.21 3.64 5.82 0.00 -1.26 -4.82 105.19 107.04 3kf1 n GLY 27 Ca -0.00 -0.14 -0.36 0.00 0.00 0.00 0.00 46.02 45.52 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 -2.51 3.51 0.24 4.61 0.00 -0.87 -4.97 121.76 121.77 3kf1 s ALA 28 Ca 0.29 -0.86 -0.02 0.00 0.00 0.00 0.00 51.96 51.37 3kf1 s ALA 28 Cb 0.20 -2.17 0.29 0.00 0.00 0.00 0.00 23.12 21.43 3kf1 s ALA 28 CO 0.43 -0.09 1.70 -0.44 0.00 0.00 0.00 175.76 177.37 3kf1 h ASP 29 N 7.28 0.73 -3.00 0.00 3.32 -1.88 0.55 116.42 123.43 3kf1 h ASP 29 Ca -0.38 -0.22 -0.64 0.00 0.02 0.00 0.00 57.03 55.81 3kf1 h ASP 29 Cb 1.17 -0.20 -0.18 0.00 0.22 0.00 0.00 39.33 40.35 3kf1 h ASP 29 CO 0.67 0.88 -0.81 -1.81 -1.72 0.00 0.00 179.24 176.45 3kf1 s ASP 30 N -6.71 3.42 -0.08 6.45 1.01 -1.26 -2.81 116.67 116.68 3kf1 s ASP 30 Ca -0.09 -0.90 -0.20 0.00 0.71 0.00 0.00 52.55 52.07 3kf1 s ASP 30 Cb 0.14 -0.26 -0.04 0.00 1.01 0.00 0.00 42.92 43.77 3kf1 s ASP 30 CO 0.82 0.09 0.55 -0.89 0.21 0.00 0.00 175.17 175.95 3kf1 s THR 31 N -1.88 5.10 -0.07 -1.27 2.01 -1.26 -3.43 115.64 114.84 3kf1 s THR 31 Ca 0.22 1.12 -0.01 0.00 0.31 0.00 0.00 61.69 63.33 3kf1 s THR 31 Cb -0.07 -3.89 0.03 0.00 0.01 0.00 0.00 72.50 68.58 3kf1 s THR 31 CO 0.11 0.33 -0.00 -0.69 -0.69 0.00 0.00 174.62 173.67 3kf1 s VAL 32 N 0.49 0.40 0.15 3.82 1.01 -0.60 -0.73 120.40 124.93 3kf1 s VAL 32 Ca 0.30 0.10 0.07 0.00 0.00 0.00 0.00 61.98 62.46 3kf1 s VAL 32 Cb -0.16 -0.55 -0.04 0.00 0.00 0.00 0.00 36.38 35.63 3kf1 s VAL 32 CO 0.13 0.26 -0.06 -0.76 0.00 0.00 0.00 175.10 174.68 3kf1 s LEU 33 N 1.93 3.15 0.96 3.92 1.43 0.31 -0.50 118.68 129.88 3kf1 s LEU 33 Ca 0.04 -0.43 -0.11 0.00 -1.03 0.00 0.00 54.13 52.61 3kf1 s LEU 33 Cb -0.12 -1.86 0.15 0.00 0.03 0.00 0.00 46.19 44.38 3kf1 s LEU 33 CO -0.05 0.13 0.98 -1.84 0.23 0.00 0.00 176.35 175.80 3kf1 n GLU 34 N 0.22 -0.74 -1.65 1.70 0.28 -1.26 -1.27 120.64 117.93 3kf1 n GLU 34 Ca -0.11 -0.16 -0.46 0.00 -0.16 0.00 0.00 57.16 56.27 3kf1 n GLU 34 Cb 0.54 -2.25 -0.03 0.00 1.43 0.00 0.00 31.44 31.13 3kf1 n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 3kf1 n GLU 35 N -3.89 1.85 -3.55 3.44 -0.58 -1.22 -4.53 120.64 112.15 3kf1 n GLU 35 Ca 0.10 0.66 -0.07 0.00 -0.42 0.00 0.00 57.16 57.43 3kf1 n GLU 35 Cb 0.53 -2.28 -0.02 0.00 -0.57 0.00 0.00 31.44 29.09 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 -0.35 0.80 0.00 3.49 0.23 -1.26 -5.01 119.30 117.20 3kf1 s MET 36 Ca 0.70 -0.33 -0.11 0.00 -1.03 0.00 0.00 55.69 54.92 3kf1 s MET 36 Cb -0.70 0.35 -0.05 0.00 -1.53 0.00 0.00 34.83 32.90 3kf1 s MET 36 CO 0.50 -0.36 0.33 1.21 -2.03 0.00 0.00 175.02 174.67 3kf1 s ASN 37 N -2.53 6.63 0.16 -1.18 2.47 -1.26 -5.01 114.94 114.22 3kf1 s ASN 37 Ca 0.07 0.75 0.06 0.00 0.42 0.00 0.00 52.86 54.17 3kf1 s ASN 37 Cb -0.01 -2.17 -0.04 0.00 -1.45 0.00 0.00 41.25 37.58 3kf1 s ASN 37 CO -0.07 0.29 -0.13 -0.76 -3.72 0.00 0.00 177.10 172.71 3kf1 s LEU 38 N -1.41 2.50 0.53 3.21 1.43 -1.26 -5.02 118.68 118.65 3kf1 s LEU 38 Ca 0.25 -0.94 -0.19 0.00 -1.03 0.00 0.00 54.13 52.22 3kf1 s LEU 38 Cb -0.14 -0.56 -0.07 0.00 0.03 0.00 0.00 46.19 45.45 3kf1 s LEU 38 CO 0.13 -0.20 1.08 -2.16 0.23 0.00 0.00 176.35 175.43 3kf1 s PRO 39 N -3.32 3.53 0.00 1.29 0.04 -1.26 -4.94 135.00 130.34 3kf1 s PRO 39 Ca 0.16 1.44 0.00 0.00 0.04 0.00 0.00 61.00 62.65 3kf1 s PRO 39 Cb -0.01 -2.05 0.00 0.00 0.04 0.00 0.00 34.50 32.48 3kf1 s PRO 39 CO 0.04 -0.67 0.00 0.41 0.04 0.00 0.00 177.00 176.82 3kf1 n GLY 40 N -0.18 -4.22 3.89 0.56 0.00 -1.26 -4.93 105.19 99.05 3kf1 n GLY 40 Ca 0.10 -2.12 -0.29 0.00 0.00 0.00 0.00 46.02 43.71 3kf1 n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 3kf1 s ARG 41 N -0.95 3.66 0.20 1.61 1.70 -1.26 -5.09 118.95 118.82 3kf1 s ARG 41 Ca 0.00 0.30 0.03 0.00 -0.47 0.00 0.00 55.73 55.59 3kf1 s ARG 41 Cb 0.00 -2.41 -0.05 0.00 -0.57 0.00 0.00 34.95 31.92 3kf1 s ARG 41 CO 0.00 -0.08 -0.02 1.67 -1.08 0.00 0.00 175.30 175.79 3kf1 s TRP 42 N -2.50 1.42 0.08 5.89 1.48 -1.26 -4.54 118.94 119.51 3kf1 s TRP 42 Ca 0.49 -0.91 0.02 0.00 -1.06 0.00 0.00 56.10 54.64 3kf1 s TRP 42 Cb -0.10 -0.80 -0.04 0.00 -1.16 0.00 0.00 33.47 31.37 3kf1 s TRP 42 CO 0.37 -0.05 -0.08 -1.59 -4.06 0.00 0.00 176.95 171.54 3kf1 s LYS 43 N -3.85 0.75 0.53 3.25 -2.85 -0.74 -4.91 119.74 111.92 3kf1 s LYS 43 Ca 0.25 -1.12 -0.13 0.00 -1.00 0.00 0.00 55.97 53.97 3kf1 s LYS 43 Cb 0.05 -0.32 -0.06 0.00 -2.06 0.00 0.00 37.83 35.44 3kf1 s LYS 43 CO 0.06 0.03 0.95 -1.25 0.10 0.00 0.00 175.35 175.24 3kf1 s PRO 44 N -2.89 3.78 -0.02 1.78 0.04 -1.26 -0.15 135.00 136.29 3kf1 s PRO 44 Ca 0.04 0.76 -0.19 0.00 0.04 0.00 0.00 61.00 61.65 3kf1 s PRO 44 Cb -0.01 -2.17 0.03 0.00 0.04 0.00 0.00 34.50 32.39 3kf1 s PRO 44 CO -0.02 -0.33 0.40 0.21 0.04 0.00 0.00 177.00 177.31 3kf1 s LYS 45 N -4.44 0.78 -0.13 4.56 2.20 -0.54 -4.83 119.74 117.34 3kf1 s LYS 45 Ca 0.56 -0.12 -0.03 0.00 -0.36 0.00 0.00 55.97 56.02 3kf1 s LYS 45 Cb -0.10 0.35 -0.03 0.00 -1.51 0.00 0.00 37.83 36.54 3kf1 s LYS 45 CO 0.40 -0.23 -0.02 -1.64 -0.36 0.00 0.00 175.35 173.49 3kf1 s MET 46 N -1.44 3.42 0.07 4.03 -1.94 -1.26 -0.68 119.30 121.51 3kf1 s MET 46 Ca -0.12 -0.48 0.07 0.00 -1.71 0.00 0.00 55.69 53.45 3kf1 s MET 46 Cb -0.04 -2.87 -0.03 0.00 2.01 0.00 0.00 34.83 33.90 3kf1 s MET 46 CO 0.05 0.41 -0.18 0.96 -0.01 0.00 0.00 175.02 176.25 3kf1 s ILE 47 N -0.09 1.45 0.20 2.53 -4.36 -0.55 -4.96 121.20 115.42 3kf1 s ILE 47 Ca 0.03 -1.33 0.06 0.00 -0.26 0.00 0.00 60.65 59.15 3kf1 s ILE 47 Cb -0.13 -1.32 -0.05 0.00 1.25 0.00 0.00 42.46 42.21 3kf1 s ILE 47 CO 0.02 -0.04 -0.09 -0.83 0.24 0.00 0.00 174.94 174.24 3kf1 s GLY 48 N -1.60 1.41 0.00 6.27 0.00 -1.26 -0.87 107.32 111.27 3kf1 s GLY 48 Ca 0.04 -1.67 0.00 0.00 0.00 0.00 0.00 44.72 43.09 3kf1 s GLY 48 CO 0.03 -1.71 0.00 0.61 0.00 0.00 0.00 173.10 172.03 3kf1 n GLY 49 N -0.37 1.13 3.65 0.20 0.00 -0.47 -4.99 105.19 104.35 3kf1 n GLY 49 Ca -0.08 -0.60 -0.49 0.00 0.00 0.00 0.00 46.02 44.85 3kf1 n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3kf1 n ILE 50 N 0.00 0.10 0.00 -0.61 2.08 -1.26 -1.22 119.36 118.44 3kf1 n ILE 50 Ca 0.00 -0.02 0.00 0.00 0.56 0.00 0.00 62.75 63.29 3kf1 n ILE 50 Cb 0.00 -1.32 0.00 0.00 -0.75 0.00 0.00 39.64 37.57 3kf1 n ILE 50 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 3kf1 n GLY 51 N 3.30 1.42 0.00 7.39 0.00 -1.26 -4.95 105.19 111.10 3kf1 n GLY 51 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 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 -2.00 0.25 3.59 -0.02 0.00 -0.36 -5.05 105.19 101.61 3kf1 n GLY 52 Ca 0.00 -1.86 -0.26 0.00 0.00 0.00 0.00 46.02 43.90 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 0.00 2.65 0.06 1.61 0.40 -1.26 -1.36 117.98 120.08 3kf1 s PHE 53 Ca 0.00 -0.22 0.05 0.00 -0.60 0.00 0.00 56.93 56.16 3kf1 s PHE 53 Cb 0.00 -1.25 -0.03 0.00 0.51 0.00 0.00 43.02 42.25 3kf1 s PHE 53 CO 0.00 0.55 -0.13 0.96 0.70 0.00 0.00 175.22 177.31 3kf1 s ILE 54 N -1.92 0.99 -0.06 0.64 -4.36 -0.05 -4.98 121.20 111.47 3kf1 s ILE 54 Ca 0.27 -1.26 -0.21 0.00 -0.26 0.00 0.00 60.65 59.19 3kf1 s ILE 54 Cb -0.08 -0.98 -0.04 0.00 1.25 0.00 0.00 42.46 42.61 3kf1 s ILE 54 CO 0.17 -0.25 0.62 -0.75 0.24 0.00 0.00 174.94 174.97 3kf1 s LYS 55 N -1.70 4.39 0.24 0.37 2.20 -1.26 -1.48 119.74 122.49 3kf1 s LYS 55 Ca -0.04 0.75 0.04 0.00 -0.36 0.00 0.00 55.97 56.36 3kf1 s LYS 55 Cb -0.10 -3.41 -0.05 0.00 -1.51 0.00 0.00 37.83 32.75 3kf1 s LYS 55 CO 0.02 0.17 -0.01 0.14 -0.36 0.00 0.00 175.35 175.31 3kf1 s VAL 56 N 0.47 1.12 -0.18 4.02 -7.23 0.15 -4.46 120.40 114.29 3kf1 s VAL 56 Ca 0.33 -2.04 -0.07 0.00 -1.81 0.00 0.00 61.98 58.38 3kf1 s VAL 56 Cb -0.17 -2.38 -0.04 0.00 0.56 0.00 0.00 36.38 34.35 3kf1 s VAL 56 CO 0.16 -0.31 0.07 -0.13 -0.31 0.00 0.00 175.10 174.59 3kf1 s ARG 57 N -3.85 3.92 -0.23 4.82 0.52 -0.23 -1.46 118.95 122.45 3kf1 s ARG 57 Ca 0.29 -0.32 -0.12 0.00 -0.52 0.00 0.00 55.73 55.06 3kf1 s ARG 57 Cb 0.06 -3.22 -0.05 0.00 0.52 0.00 0.00 34.95 32.26 3kf1 s ARG 57 CO 0.09 0.33 0.22 -1.14 0.02 0.00 0.00 175.30 174.82 3kf1 s GLN 58 N 0.21 4.09 -0.11 3.54 0.74 0.79 -1.13 119.66 127.81 3kf1 s GLN 58 Ca 0.05 -0.16 0.01 0.00 0.05 0.00 0.00 55.36 55.31 3kf1 s GLN 58 Cb -0.12 -3.54 -0.02 0.00 1.10 0.00 0.00 33.01 30.43 3kf1 s GLN 58 CO 0.00 0.04 -0.13 0.71 -0.55 0.00 0.00 175.29 175.36 3kf1 s TYR 59 N 1.12 2.80 0.25 1.67 1.51 -0.34 -1.79 117.35 122.57 3kf1 s TYR 59 Ca 0.10 -0.48 0.06 0.00 -1.01 0.00 0.00 57.07 55.74 3kf1 s TYR 59 Cb -0.14 -1.79 -0.03 0.00 -0.11 0.00 0.00 41.96 39.89 3kf1 s TYR 59 CO 0.05 -0.08 0.31 -0.51 -1.11 0.00 0.00 175.55 174.22 3kf1 s ASP 60 N 0.03 6.01 -1.35 2.29 1.01 -1.26 -0.88 116.67 122.52 3kf1 s ASP 60 Ca -0.04 -0.07 -0.08 0.00 0.71 0.00 0.00 52.55 53.08 3kf1 s ASP 60 Cb -0.14 -1.65 0.02 0.00 1.01 0.00 0.00 42.92 42.16 3kf1 s ASP 60 CO 0.04 -0.09 1.11 0.00 0.21 0.00 0.00 175.17 176.44 3kf1 n GLN 61 N -1.35 -7.34 -3.35 8.23 6.02 -1.18 -4.92 117.38 113.48 3kf1 n GLN 61 Ca -0.08 0.80 -0.38 0.00 -0.01 0.00 0.00 57.00 57.33 3kf1 n GLN 61 Cb 0.57 -5.81 -0.06 0.00 1.02 0.00 0.00 30.24 25.96 3kf1 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3kf1 s ILE 62 N -3.34 5.19 -0.03 5.09 -1.09 -0.45 -4.81 121.20 121.76 3kf1 s ILE 62 Ca 0.47 0.90 -0.21 0.00 -2.23 0.00 0.00 60.65 59.58 3kf1 s ILE 62 Cb -0.21 -3.79 -0.05 0.00 -1.58 0.00 0.00 42.46 36.83 3kf1 s ILE 62 CO 0.75 0.35 0.60 -0.22 -1.23 0.00 0.00 174.94 175.18 3kf1 s LEU 63 N 0.51 4.38 0.07 2.97 2.96 -1.26 -1.43 118.68 126.87 3kf1 s LEU 63 Ca 0.25 1.12 0.02 0.00 -0.22 0.00 0.00 54.13 55.30 3kf1 s LEU 63 Cb -0.15 -2.92 -0.03 0.00 0.50 0.00 0.00 46.19 43.59 3kf1 s LEU 63 CO 0.10 0.06 -0.08 -0.51 -1.32 0.00 0.00 176.35 174.59 3kf1 s ILE 64 N 0.05 0.68 -0.11 6.68 2.07 0.03 -4.47 121.20 126.13 3kf1 s ILE 64 Ca 0.31 -1.42 0.01 0.00 -1.41 0.00 0.00 60.65 58.15 3kf1 s ILE 64 Cb -0.18 -1.05 -0.02 0.00 0.13 0.00 0.00 42.46 41.35 3kf1 s ILE 64 CO 0.16 -0.54 -0.14 -1.61 -1.91 0.00 0.00 174.94 170.90 3kf1 s GLU 65 N -2.41 3.16 -0.22 3.50 2.02 -0.38 -0.96 118.70 123.41 3kf1 s GLU 65 Ca -0.01 -0.70 0.01 0.00 0.02 0.00 0.00 54.97 54.29 3kf1 s GLU 65 Cb -0.05 -2.55 0.05 0.00 0.10 0.00 0.00 34.13 31.69 3kf1 s GLU 65 CO -0.01 0.30 -0.08 0.42 0.02 0.00 0.00 175.26 175.91 3kf1 s ILE 66 N 0.10 1.66 -1.53 -1.63 1.01 0.09 -1.03 121.20 119.87 3kf1 s ILE 66 Ca -0.06 -1.20 -0.15 0.00 0.00 0.00 0.00 60.65 59.24 3kf1 s ILE 66 Cb -0.15 -1.83 0.11 0.00 0.01 0.00 0.00 42.46 40.61 3kf1 s ILE 66 CO 0.05 0.01 0.75 0.00 0.00 0.00 0.00 174.94 175.75 3kf1 n GLY 68 N -1.40 0.44 3.64 0.00 0.00 -1.26 -5.01 105.19 101.59 3kf1 n GLY 68 Ca 0.04 -0.11 -0.37 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.69 3.29 0.42 1.61 4.02 -0.21 -5.08 115.29 117.65 3kf1 s HIS 69 Ca 0.00 0.18 -0.24 0.00 1.02 0.00 0.00 55.06 56.02 3kf1 s HIS 69 Cb 0.00 -2.29 -0.08 0.00 -1.02 0.00 0.00 32.58 29.19 3kf1 s HIS 69 CO 0.00 0.00 1.16 0.15 1.02 0.00 0.00 174.74 177.07 3kf1 s LYS 70 N 1.22 3.97 -0.17 1.40 1.02 -1.26 -0.73 119.74 125.19 3kf1 s LYS 70 Ca 0.07 1.79 -0.15 0.00 0.02 0.00 0.00 55.97 57.70 3kf1 s LYS 70 Cb -0.14 -2.58 0.04 0.00 -0.52 0.00 0.00 37.83 34.63 3kf1 s LYS 70 CO 0.06 -0.38 0.44 0.00 -0.92 0.00 0.00 175.35 174.56 3kf1 s ALA 71 N -1.48 -1.09 0.02 5.17 0.00 -0.13 -4.76 121.76 119.48 3kf1 s ALA 71 Ca 0.59 1.25 0.09 0.00 0.00 0.00 0.00 51.96 53.89 3kf1 s ALA 71 Cb -0.29 -0.73 -0.02 0.00 0.00 0.00 0.00 23.12 22.07 3kf1 s ALA 71 CO 0.36 -0.21 -0.26 -1.50 0.00 0.00 0.00 175.76 174.15 3kf1 s ILE 72 N 0.25 2.10 -1.70 0.00 2.07 -1.26 -0.79 121.20 121.86 3kf1 s ILE 72 Ca -0.00 -1.27 0.00 0.00 -1.41 0.00 0.00 60.65 57.97 3kf1 s ILE 72 Cb -0.03 -1.77 0.00 0.00 0.13 0.00 0.00 42.46 40.79 3kf1 s ILE 72 CO 0.00 0.45 0.00 0.61 -1.91 0.00 0.00 174.94 174.10 3kf1 n GLY 73 N 2.06 -0.97 3.76 1.50 0.00 -0.52 -4.93 105.19 106.09 3kf1 n GLY 73 Ca -0.16 -0.87 -0.40 0.00 0.00 0.00 0.00 46.02 44.59 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 -3.00 4.35 -0.06 2.61 2.01 -1.26 -1.34 115.64 118.95 3kf1 s THR 74 Ca 0.00 1.82 0.02 0.00 0.31 0.00 0.00 61.69 63.84 3kf1 s THR 74 Cb 0.00 -4.20 0.01 0.00 0.01 0.00 0.00 72.50 68.32 3kf1 s THR 74 CO 0.00 0.48 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.61 3kf1 s VAL 75 N -0.93 1.03 -0.05 3.82 1.01 -0.06 -4.46 120.40 120.77 3kf1 s VAL 75 Ca 0.38 -0.43 -0.04 0.00 0.00 0.00 0.00 61.98 61.90 3kf1 s VAL 75 Cb -0.24 -0.95 -0.04 0.00 0.00 0.00 0.00 36.38 35.16 3kf1 s VAL 75 CO 0.28 0.33 0.14 -0.76 0.00 0.00 0.00 175.10 175.09 3kf1 s LEU 76 N 0.62 4.26 -0.05 3.92 1.43 0.09 -1.20 118.68 127.75 3kf1 s LEU 76 Ca -0.13 0.34 0.03 0.00 -1.03 0.00 0.00 54.13 53.35 3kf1 s LEU 76 Cb -0.15 -2.34 0.01 0.00 0.03 0.00 0.00 46.19 43.74 3kf1 s LEU 76 CO 0.03 0.32 -0.14 -0.69 0.23 0.00 0.00 176.35 176.10 3kf1 s VAL 77 N -1.18 1.23 -1.73 -1.59 1.01 -0.28 -0.53 120.40 117.32 3kf1 s VAL 77 Ca 0.22 -0.57 0.00 0.00 0.00 0.00 0.00 61.98 61.63 3kf1 s VAL 77 Cb -0.12 -1.09 0.00 0.00 0.00 0.00 0.00 36.38 35.17 3kf1 s VAL 77 CO 0.12 0.37 0.00 0.61 0.00 0.00 0.00 175.10 176.20 3kf1 n GLY 78 N 3.50 -0.83 2.24 4.51 0.00 -0.39 -1.06 105.19 113.15 3kf1 n GLY 78 Ca -0.20 -0.84 -0.29 0.00 0.00 0.00 0.00 46.02 44.69 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 3.10 -2.73 1.61 -0.04 -1.26 -3.42 135.00 132.25 3kf1 n PRO 79 Ca 0.00 -1.95 -0.39 0.00 -0.04 0.00 0.00 63.50 61.11 3kf1 n PRO 79 Cb 0.00 -2.44 -0.06 0.00 -0.04 0.00 0.00 33.50 30.96 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 0.92 4.05 0.40 0.52 -1.32 -1.26 -4.95 115.64 114.00 3kf1 s THR 80 Ca 0.66 1.98 0.26 0.00 -1.21 0.00 0.00 61.69 63.37 3kf1 s THR 80 Cb 0.25 -4.22 0.28 0.00 -1.51 0.00 0.00 72.50 67.30 3kf1 s THR 80 CO -0.06 0.40 2.05 1.55 -2.21 0.00 0.00 174.62 176.35 3kf1 h PRO 81 N 3.89 0.00 -3.34 7.08 0.13 -1.98 -3.44 132.00 134.34 3kf1 h PRO 81 Ca -0.46 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.54 3kf1 h PRO 81 Cb 1.20 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 32.12 3kf1 h PRO 81 CO 0.67 0.13 -0.42 0.54 -0.23 0.00 0.00 178.00 178.70 3kf1 s VAL 82 N -4.20 0.07 0.11 1.56 0.11 -1.26 -5.08 120.40 111.70 3kf1 s VAL 82 Ca -0.03 -0.58 -0.31 0.00 -2.93 0.00 0.00 61.98 58.13 3kf1 s VAL 82 Cb 0.13 -0.48 -0.08 0.00 -1.53 0.00 0.00 36.38 34.41 3kf1 s VAL 82 CO 0.60 -0.32 1.50 0.20 -3.33 0.00 0.00 175.10 173.75 3kf1 s ASN 83 N -1.28 6.71 -0.07 3.54 0.01 -1.26 -4.75 114.94 117.83 3kf1 s ASN 83 Ca -0.14 2.43 0.04 0.00 -0.71 0.00 0.00 52.86 54.48 3kf1 s ASN 83 Cb -0.07 -2.58 -0.00 0.00 0.41 0.00 0.00 41.25 39.01 3kf1 s ASN 83 CO 0.02 -0.76 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.02 3kf1 s ILE 84 N 1.54 1.76 -0.31 0.60 1.01 0.34 -0.48 121.20 125.66 3kf1 s ILE 84 Ca 0.68 -0.87 -0.12 0.00 0.00 0.00 0.00 60.65 60.35 3kf1 s ILE 84 Cb -0.39 -1.52 -0.03 0.00 0.01 0.00 0.00 42.46 40.53 3kf1 s ILE 84 CO 0.30 0.49 0.21 -0.63 0.00 0.00 0.00 174.94 175.32 3kf1 s ILE 85 N 0.24 5.17 0.21 2.92 -1.09 -0.08 -1.56 121.20 127.01 3kf1 s ILE 85 Ca -0.12 -0.11 0.03 0.00 -2.23 0.00 0.00 60.65 58.21 3kf1 s ILE 85 Cb -0.15 -3.58 0.03 0.00 -1.58 0.00 0.00 42.46 37.17 3kf1 s ILE 85 CO 0.06 0.10 0.22 0.61 -1.23 0.00 0.00 174.94 174.69 3kf1 n GLY 86 N 5.07 2.50 0.36 6.18 0.00 -1.22 -0.93 105.19 117.15 3kf1 n GLY 86 Ca -0.13 -2.20 0.10 0.00 0.00 0.00 0.00 46.02 43.79 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 0.55 -0.62 1.61 3.08 -0.93 -1.26 114.38 116.82 3kf1 h ARG 87 Ca -0.12 -0.03 0.12 0.00 0.07 0.00 0.00 59.98 60.01 3kf1 h ARG 87 Cb 0.47 -0.12 -0.04 0.00 0.08 0.00 0.00 29.97 30.36 3kf1 h ARG 87 CO 0.18 0.37 0.42 -2.95 -1.07 0.00 0.00 179.97 176.91 3kf1 h ASN 88 N 0.57 0.31 0.03 7.04 -1.07 -1.78 -1.32 115.58 119.36 3kf1 h ASN 88 Ca 0.32 0.01 -0.37 0.00 0.07 0.00 0.00 56.30 56.33 3kf1 h ASN 88 Cb 0.49 -0.05 -0.07 0.00 -2.07 0.00 0.00 38.32 36.62 3kf1 h ASN 88 CO -0.11 0.18 -2.36 0.18 0.07 0.00 0.00 177.43 175.39 3kf1 n LEU 89 N -4.46 0.61 -0.24 6.14 4.77 -0.81 -4.45 117.00 118.55 3kf1 n LEU 89 Ca 0.11 0.00 0.12 0.00 -0.03 0.00 0.00 56.01 56.21 3kf1 n LEU 89 Cb 0.44 0.21 0.39 0.00 -2.33 0.00 0.00 43.42 42.13 3kf1 n LEU 89 CO 0.34 0.58 1.22 -0.07 -1.33 0.00 0.00 177.39 178.13 3kf1 h LEU 90 N 0.00 0.62 -0.97 2.23 3.38 -0.89 -1.50 115.31 118.18 3kf1 h LEU 90 Ca -0.54 0.03 -0.09 0.00 0.09 0.00 0.00 57.88 57.37 3kf1 h LEU 90 Cb 2.17 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 42.82 3kf1 h LEU 90 CO 0.01 0.32 -0.26 0.71 0.09 0.00 0.00 178.44 179.31 3kf1 h THR 91 N 0.66 1.27 0.00 0.22 1.35 -1.47 -1.72 112.91 113.21 3kf1 h THR 91 Ca 0.42 -1.27 -0.08 0.00 -0.55 0.00 0.00 66.41 64.93 3kf1 h THR 91 Cb 0.68 1.38 -0.01 0.00 -1.73 0.00 0.00 68.15 68.47 3kf1 h THR 91 CO -0.18 0.40 -0.39 1.56 -0.25 0.00 0.00 175.52 176.66 3kf1 h GLN 92 N 0.38 0.00 -0.10 4.72 1.08 -1.49 -1.56 115.11 118.15 3kf1 h GLN 92 Ca 0.06 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.26 3kf1 h GLN 92 Cb 0.67 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.10 3kf1 h GLN 92 CO 0.05 0.39 0.00 0.44 -0.95 0.00 0.00 178.83 178.76 3kf1 n ILE 93 N -3.83 0.11 -2.19 2.54 -5.35 -1.11 -4.95 119.36 104.57 3kf1 n ILE 93 Ca -0.01 -0.39 -0.03 0.00 -0.27 0.00 0.00 62.75 62.05 3kf1 n ILE 93 Cb 0.46 0.75 0.00 0.00 -1.74 0.00 0.00 39.64 39.11 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 0.33 3.73 3.28 0.00 -0.59 -5.02 105.19 108.17 3kf1 n GLY 94 Ca 0.17 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 45.08 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 0.01 1.18 -0.05 0.00 -4.23 -1.26 -4.72 115.64 106.56 3kf1 s THR 96 Ca 0.48 -2.00 -0.12 0.00 -1.18 0.00 0.00 61.69 58.87 3kf1 s THR 96 Cb -0.25 -1.79 -0.05 0.00 1.34 0.00 0.00 72.50 71.75 3kf1 s THR 96 CO 0.31 -0.70 0.30 -0.76 -0.54 0.00 0.00 174.62 173.23 3kf1 s LEU 97 N -3.05 4.43 -0.01 4.79 1.43 -1.26 -5.10 118.68 119.91 3kf1 s LEU 97 Ca 0.15 0.76 0.00 0.00 -1.03 0.00 0.00 54.13 54.01 3kf1 s LEU 97 Cb 0.01 -2.39 0.01 0.00 0.03 0.00 0.00 46.19 43.86 3kf1 s LEU 97 CO 0.01 0.34 0.00 0.20 0.23 0.00 0.00 176.35 177.14 3kf1 s ASN 98 N -0.97 0.12 0.00 2.29 -0.87 -1.26 -5.30 114.94 108.96 3kf1 s ASN 98 Ca 0.20 0.00 0.00 0.00 -1.57 0.00 0.00 52.86 51.49 3kf1 s ASN 98 Cb -0.15 -0.05 0.00 0.00 -0.02 0.00 0.00 41.25 41.03 3kf1 s ASN 98 CO 0.09 -0.05 0.00 2.22 -2.57 0.00 0.00 177.10 176.80