#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ajx s GLN 2 N 0.00 2.50 -0.29 0.54 0.74 -1.26 -5.10 119.66 116.79 1ajx s GLN 2 Ca 0.00 -1.21 -0.10 0.00 0.05 0.00 0.00 55.36 54.10 1ajx s GLN 2 Cb 0.00 -3.10 -0.03 0.00 1.10 0.00 0.00 33.01 30.98 1ajx s GLN 2 CO 0.00 -0.56 0.16 0.42 -0.55 0.00 0.00 175.29 174.75 1ajx s ILE 3 N 1.25 4.89 0.69 -2.34 1.01 -1.26 -5.09 121.20 120.35 1ajx s ILE 3 Ca -0.05 -0.12 -0.12 0.00 0.00 0.00 0.00 60.65 60.37 1ajx s ILE 3 Cb -0.19 -3.39 0.01 0.00 0.01 0.00 0.00 42.46 38.90 1ajx s ILE 3 CO -0.02 0.19 1.06 0.42 0.00 0.00 0.00 174.94 176.59 1ajx s THR 4 N 1.68 3.90 -0.23 2.92 -4.23 -1.26 -5.02 115.64 113.40 1ajx s THR 4 Ca 0.06 0.67 0.11 0.00 -1.18 0.00 0.00 61.69 61.35 1ajx s THR 4 Cb -0.16 -3.33 0.45 0.00 1.34 0.00 0.00 72.50 70.79 1ajx s THR 4 CO 0.08 -0.75 1.33 0.18 -0.54 0.00 0.00 174.62 174.91 1ajx n LEU 5 N -2.97 3.32 0.13 4.79 4.77 -1.26 -4.44 117.00 121.34 1ajx n LEU 5 Ca 0.08 -3.71 0.00 0.00 -0.03 0.00 0.00 56.01 52.36 1ajx n LEU 5 Cb 0.53 -0.56 0.30 0.00 -2.33 0.00 0.00 43.42 41.36 1ajx n LEU 5 CO 0.54 1.22 0.71 -0.50 -1.33 0.00 0.00 177.39 178.03 1ajx h TRP 6 N 0.94 0.17 -2.29 -1.77 4.06 -2.05 -3.44 115.95 111.57 1ajx h TRP 6 Ca 0.09 -0.04 -0.54 0.00 2.06 0.00 0.00 58.89 60.46 1ajx h TRP 6 Cb 1.30 -0.04 -0.13 0.00 -1.00 0.00 0.00 29.16 29.28 1ajx h TRP 6 CO 0.77 0.49 -0.60 -0.65 -3.56 0.00 0.00 178.44 174.89 1ajx s GLN 7 N -4.26 1.80 0.23 0.49 1.11 -1.26 -5.10 119.66 112.67 1ajx s GLN 7 Ca -0.04 -2.02 -0.31 0.00 0.01 0.00 0.00 55.36 53.01 1ajx s GLN 7 Cb 0.14 -1.19 -0.11 0.00 -1.01 0.00 0.00 33.01 30.85 1ajx s GLN 7 CO 0.75 -0.15 1.55 1.03 0.01 0.00 0.00 175.29 178.48 1ajx s ARG 8 N -3.81 4.20 -1.26 2.91 0.52 -1.26 -4.88 118.95 115.36 1ajx s ARG 8 Ca 0.35 2.42 -0.19 0.00 -0.52 0.00 0.00 55.73 57.79 1ajx s ARG 8 Cb 0.09 -3.10 0.06 0.00 0.52 0.00 0.00 34.95 32.52 1ajx s ARG 8 CO 0.16 -0.56 1.72 -1.25 0.02 0.00 0.00 175.30 175.39 1ajx s PRO 9 N 0.22 3.86 0.02 3.54 0.04 -1.26 -4.95 135.00 136.47 1ajx s PRO 9 Ca 0.65 -1.86 -0.16 0.00 0.04 0.00 0.00 61.00 59.68 1ajx s PRO 9 Cb -0.45 -5.50 -0.06 0.00 0.04 0.00 0.00 34.50 28.53 1ajx s PRO 9 CO 0.40 -2.35 0.45 -0.51 0.04 0.00 0.00 177.00 175.03 1ajx s LEU 10 N 4.68 4.49 0.12 -3.56 1.43 -1.26 -1.28 118.68 123.30 1ajx s LEU 10 Ca 0.54 1.04 -0.02 0.00 -1.03 0.00 0.00 54.13 54.66 1ajx s LEU 10 Cb 0.03 -2.68 -0.04 0.00 0.03 0.00 0.00 46.19 43.53 1ajx s LEU 10 CO 0.06 0.31 0.06 0.68 0.23 0.00 0.00 176.35 177.69 1ajx s VAL 11 N -1.10 0.11 -0.03 -1.59 -7.23 0.57 -4.95 120.40 106.18 1ajx s VAL 11 Ca 0.25 -1.86 -0.14 0.00 -1.81 0.00 0.00 61.98 58.43 1ajx s VAL 11 Cb -0.17 -1.97 -0.05 0.00 0.56 0.00 0.00 36.38 34.74 1ajx s VAL 11 CO 0.15 -0.51 0.37 -0.89 -0.31 0.00 0.00 175.10 173.91 1ajx s THR 12 N -4.03 5.12 0.15 5.32 2.01 -1.26 -0.39 115.64 122.56 1ajx s THR 12 Ca 0.22 0.75 0.07 0.00 0.31 0.00 0.00 61.69 63.04 1ajx s THR 12 Cb 0.07 -3.67 -0.04 0.00 0.01 0.00 0.00 72.50 68.87 1ajx s THR 12 CO 0.00 0.56 -0.16 0.27 -0.69 0.00 0.00 174.62 174.60 1ajx s ILE 13 N -0.87 1.57 -0.18 1.82 -4.36 0.89 -3.21 121.20 116.87 1ajx s ILE 13 Ca 0.22 -1.85 0.00 0.00 -0.26 0.00 0.00 60.65 58.76 1ajx s ILE 13 Cb -0.16 -1.72 0.01 0.00 1.25 0.00 0.00 42.46 41.85 1ajx s ILE 13 CO 0.11 -0.40 -0.16 -0.75 0.24 0.00 0.00 174.94 173.99 1ajx s LYS 14 N -2.83 3.13 -0.13 0.37 2.36 -0.58 -0.68 119.74 121.38 1ajx s LYS 14 Ca 0.13 -0.77 -0.11 0.00 -2.55 0.00 0.00 55.97 52.66 1ajx s LYS 14 Cb -0.05 -2.65 0.04 0.00 -1.05 0.00 0.00 37.83 34.12 1ajx s LYS 14 CO 0.05 -0.13 0.34 -1.50 1.55 0.00 0.00 175.35 175.66 1ajx s ILE 15 N 1.15 -0.00 -1.96 5.43 2.07 0.12 -2.06 121.20 125.94 1ajx s ILE 15 Ca 0.01 0.01 0.00 0.00 -1.41 0.00 0.00 60.65 59.26 1ajx s ILE 15 Cb -0.14 -0.48 0.00 0.00 0.13 0.00 0.00 42.46 41.97 1ajx s ILE 15 CO -0.06 0.00 0.00 0.61 -1.91 0.00 0.00 174.94 173.58 1ajx n GLY 16 N 3.03 1.00 3.10 1.50 0.00 -1.26 0.14 105.19 112.70 1ajx n GLY 16 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.88 1ajx n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ajx n GLY 17 N -0.60 0.93 3.90 -0.02 0.00 -1.26 -5.00 105.19 103.14 1ajx n GLY 17 Ca -0.21 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.47 1ajx n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1ajx s GLN 18 N -0.10 3.45 -0.07 1.61 -0.21 0.36 -5.09 119.66 119.62 1ajx s GLN 18 Ca 0.00 -0.26 -0.15 0.00 0.02 0.00 0.00 55.36 54.97 1ajx s GLN 18 Cb 0.00 -3.12 -0.05 0.00 1.00 0.00 0.00 33.01 30.84 1ajx s GLN 18 CO 0.00 0.70 0.39 -0.51 -2.12 0.00 0.00 175.29 173.75 1ajx s LEU 19 N -1.72 4.38 0.10 2.90 1.43 -1.26 0.11 118.68 124.61 1ajx s LEU 19 Ca 0.25 0.81 -0.07 0.00 -1.03 0.00 0.00 54.13 54.09 1ajx s LEU 19 Cb -0.13 -2.55 -0.01 0.00 0.03 0.00 0.00 46.19 43.54 1ajx s LEU 19 CO 0.15 0.21 0.17 -0.54 0.23 0.00 0.00 176.35 176.56 1ajx s LYS 20 N -0.36 0.86 -0.17 1.70 1.02 0.15 -4.96 119.74 117.98 1ajx s LYS 20 Ca 0.22 -1.05 -0.08 0.00 0.02 0.00 0.00 55.97 55.08 1ajx s LYS 20 Cb -0.15 0.32 -0.05 0.00 -0.52 0.00 0.00 37.83 37.44 1ajx s LYS 20 CO 0.10 -0.27 0.12 -2.00 -0.92 0.00 0.00 175.35 172.38 1ajx s GLU 21 N -3.90 3.89 0.04 1.68 2.12 -1.26 -0.07 118.70 121.21 1ajx s GLU 21 Ca 0.08 -0.22 -0.02 0.00 0.36 0.00 0.00 54.97 55.17 1ajx s GLU 21 Cb 0.05 -3.30 -0.03 0.00 0.26 0.00 0.00 34.13 31.12 1ajx s GLU 21 CO -0.09 0.45 0.00 0.00 -0.54 0.00 0.00 175.26 175.09 1ajx s ALA 22 N -0.09 0.27 -0.16 6.30 0.00 0.48 -4.40 121.76 124.17 1ajx s ALA 22 Ca 0.09 -0.91 -0.13 0.00 0.00 0.00 0.00 51.96 51.01 1ajx s ALA 22 Cb -0.12 0.25 -0.05 0.00 0.00 0.00 0.00 23.12 23.21 1ajx s ALA 22 CO 0.00 -0.32 0.27 -1.17 0.00 0.00 0.00 175.76 174.55 1ajx s LEU 23 N -2.41 4.26 -0.38 0.00 2.96 -0.27 -0.31 118.68 122.52 1ajx s LEU 23 Ca -0.01 0.49 -0.29 0.00 -0.22 0.00 0.00 54.13 54.10 1ajx s LEU 23 Cb 0.02 -2.33 0.02 0.00 0.50 0.00 0.00 46.19 44.39 1ajx s LEU 23 CO -0.07 0.13 1.22 -0.76 -1.32 0.00 0.00 176.35 175.55 1ajx s LEU 24 N 0.32 3.76 -0.33 -0.68 1.43 -0.41 -1.09 118.68 121.69 1ajx s LEU 24 Ca 0.16 0.87 0.03 0.00 -1.03 0.00 0.00 54.13 54.15 1ajx s LEU 24 Cb -0.13 -3.54 0.10 0.00 0.03 0.00 0.00 46.19 42.65 1ajx s LEU 24 CO 0.04 -1.16 0.06 -0.62 0.23 0.00 0.00 176.35 174.89 1ajx s ASP 25 N 2.64 4.55 0.35 2.29 -1.08 -0.33 -4.80 116.67 120.30 1ajx s ASP 25 Ca 0.52 -1.98 0.27 0.00 -0.52 0.00 0.00 52.55 50.84 1ajx s ASP 25 Cb -0.12 -1.42 0.98 0.00 -1.46 0.00 0.00 42.92 40.89 1ajx s ASP 25 CO 0.26 -0.38 1.79 0.71 0.52 0.00 0.00 175.17 178.07 1ajx h THR 26 N 6.59 0.00 0.00 1.71 1.35 -1.94 -2.50 112.91 118.11 1ajx h THR 26 Ca -0.07 -0.45 0.00 0.00 -0.55 0.00 0.00 66.41 65.34 1ajx h THR 26 Cb 1.02 1.35 0.00 0.00 -1.73 0.00 0.00 68.15 68.79 1ajx h THR 26 CO 0.50 0.00 -0.29 0.61 -0.25 0.00 0.00 175.52 176.09 1ajx n GLY 27 N 0.41 -1.58 3.66 5.82 0.00 -1.26 -4.82 105.19 107.43 1ajx n GLY 27 Ca 0.03 -0.13 -0.41 0.00 0.00 0.00 0.00 46.02 45.51 1ajx n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ajx s ALA 28 N -3.13 3.54 0.22 4.61 0.00 -0.94 -4.97 121.76 121.09 1ajx s ALA 28 Ca 0.09 -0.17 -0.04 0.00 0.00 0.00 0.00 51.96 51.83 1ajx s ALA 28 Cb 0.13 -3.07 0.21 0.00 0.00 0.00 0.00 23.12 20.38 1ajx s ALA 28 CO 0.66 -0.61 1.66 -0.44 0.00 0.00 0.00 175.76 177.03 1ajx h ASP 29 N 7.45 0.81 -1.97 0.00 3.32 -1.87 -0.57 116.42 123.59 1ajx h ASP 29 Ca -0.30 -0.26 -0.58 0.00 0.02 0.00 0.00 57.03 55.91 1ajx h ASP 29 Cb 1.14 -0.22 -0.11 0.00 0.22 0.00 0.00 39.33 40.36 1ajx h ASP 29 CO 0.80 0.96 -0.63 -1.81 -1.72 0.00 0.00 179.24 176.84 1ajx s ASP 30 N -6.71 4.20 -0.11 6.45 1.01 -1.26 -2.59 116.67 117.67 1ajx s ASP 30 Ca -0.10 -0.94 -0.14 0.00 0.71 0.00 0.00 52.55 52.08 1ajx s ASP 30 Cb 0.13 -0.56 -0.05 0.00 1.01 0.00 0.00 42.92 43.46 1ajx s ASP 30 CO 0.83 -0.19 0.34 -0.89 0.21 0.00 0.00 175.17 175.47 1ajx s THR 31 N -2.49 5.24 -0.06 -1.27 2.01 -1.26 -3.17 115.64 114.64 1ajx s THR 31 Ca 0.34 0.66 -0.01 0.00 0.31 0.00 0.00 61.69 63.00 1ajx s THR 31 Cb -0.01 -3.67 0.03 0.00 0.01 0.00 0.00 72.50 68.86 1ajx s THR 31 CO 0.19 0.44 -0.00 0.54 -0.69 0.00 0.00 174.62 175.10 1ajx s VAL 32 N 0.03 0.33 0.27 3.82 0.11 -0.11 -1.19 120.40 123.67 1ajx s VAL 32 Ca 0.20 0.10 0.10 0.00 -2.93 0.00 0.00 61.98 59.46 1ajx s VAL 32 Cb -0.14 -0.47 -0.05 0.00 -1.53 0.00 0.00 36.38 34.19 1ajx s VAL 32 CO 0.07 0.23 -0.08 -0.76 -3.33 0.00 0.00 175.10 171.23 1ajx s LEU 33 N 1.69 2.95 0.83 2.54 1.43 0.76 -0.79 118.68 128.09 1ajx s LEU 33 Ca 0.00 -0.79 -0.11 0.00 -1.03 0.00 0.00 54.13 52.20 1ajx s LEU 33 Cb -0.13 -1.48 0.09 0.00 0.03 0.00 0.00 46.19 44.71 1ajx s LEU 33 CO -0.04 0.02 1.09 -1.83 0.23 0.00 0.00 176.35 175.82 1ajx s GLU 34 N -3.58 1.79 -0.24 1.70 -1.05 -1.26 -1.45 118.70 114.61 1ajx s GLU 34 Ca 0.31 0.97 -0.43 0.00 -0.15 0.00 0.00 54.97 55.66 1ajx s GLU 34 Cb -0.06 -1.86 -0.19 0.00 -0.44 0.00 0.00 34.13 31.58 1ajx s GLU 34 CO 0.18 -1.91 1.40 -1.91 0.95 0.00 0.00 175.26 173.96 1ajx n GLU 35 N -3.68 0.21 -3.71 -4.83 4.07 -1.09 -4.52 120.64 107.10 1ajx n GLU 35 Ca 0.08 0.08 -0.07 0.00 -0.06 0.00 0.00 57.16 57.19 1ajx n GLU 35 Cb 0.54 -1.61 -0.02 0.00 -0.06 0.00 0.00 31.44 30.30 1ajx n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1ajx s MET 36 N 1.74 1.42 -0.10 5.31 0.23 -1.26 -5.02 119.30 121.61 1ajx s MET 36 Ca 0.97 -0.72 0.01 0.00 -1.03 0.00 0.00 55.69 54.92 1ajx s MET 36 Cb -1.33 0.52 -0.02 0.00 -1.53 0.00 0.00 34.83 32.47 1ajx s MET 36 CO 0.68 -0.64 -0.12 -1.54 -2.03 0.00 0.00 175.02 171.37 1ajx s SER 37 N -2.85 4.18 0.22 -1.18 1.04 -1.26 -5.03 113.70 108.82 1ajx s SER 37 Ca 0.09 -0.23 0.10 0.00 0.48 0.00 0.00 55.95 56.39 1ajx s SER 37 Cb -0.03 -1.38 -0.05 0.00 0.10 0.00 0.00 66.02 64.67 1ajx s SER 37 CO 0.00 0.24 -0.20 -0.76 0.98 0.00 0.00 173.24 173.50 1ajx s LEU 38 N -0.07 2.50 0.11 2.42 1.43 -1.26 -5.03 118.68 118.78 1ajx s LEU 38 Ca -0.02 -0.94 -0.25 0.00 -1.03 0.00 0.00 54.13 51.89 1ajx s LEU 38 Cb -0.14 -1.00 -0.07 0.00 0.03 0.00 0.00 46.19 45.02 1ajx s LEU 38 CO 0.03 0.02 0.78 -2.16 0.23 0.00 0.00 176.35 175.25 1ajx s PRO 39 N -3.12 4.54 0.00 1.29 0.04 -1.26 -4.98 135.00 131.51 1ajx s PRO 39 Ca 0.23 1.13 0.00 0.00 0.04 0.00 0.00 61.00 62.39 1ajx s PRO 39 Cb -0.05 -3.31 0.00 0.00 0.04 0.00 0.00 34.50 31.18 1ajx s PRO 39 CO 0.10 0.44 0.00 0.41 0.04 0.00 0.00 177.00 178.00 1ajx n GLY 40 N 1.94 1.91 3.84 0.56 0.00 -1.26 -5.03 105.19 107.14 1ajx n GLY 40 Ca -0.04 -1.98 -0.34 0.00 0.00 0.00 0.00 46.02 43.66 1ajx n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1ajx s ARG 41 N -1.46 4.09 0.11 1.61 1.81 -1.26 -5.09 118.95 118.76 1ajx s ARG 41 Ca 0.00 0.71 0.02 0.00 -1.72 0.00 0.00 55.73 54.74 1ajx s ARG 41 Cb 0.00 -2.65 -0.04 0.00 -0.45 0.00 0.00 34.95 31.81 1ajx s ARG 41 CO 0.00 0.28 -0.06 1.67 -0.68 0.00 0.00 175.30 176.51 1ajx s TRP 42 N -1.76 0.95 -0.02 -0.53 1.48 -1.26 -4.67 118.94 113.13 1ajx s TRP 42 Ca 0.48 -0.92 0.06 0.00 -1.06 0.00 0.00 56.10 54.67 1ajx s TRP 42 Cb -0.13 -0.54 -0.02 0.00 -1.16 0.00 0.00 33.47 31.62 1ajx s TRP 42 CO 0.19 -0.14 -0.21 0.21 -4.06 0.00 0.00 176.95 172.94 1ajx s LYS 43 N -3.84 1.78 0.48 3.25 2.36 -0.92 -4.91 119.74 117.94 1ajx s LYS 43 Ca 0.14 -0.76 -0.21 0.00 -2.55 0.00 0.00 55.97 52.58 1ajx s LYS 43 Cb 0.05 -1.69 -0.08 0.00 -1.05 0.00 0.00 37.83 35.06 1ajx s LYS 43 CO -0.03 0.44 1.07 -2.14 1.55 0.00 0.00 175.35 176.24 1ajx s PRO 44 N -0.45 3.78 0.04 4.03 0.02 -1.26 -0.35 135.00 140.81 1ajx s PRO 44 Ca 0.07 1.46 -0.15 0.00 0.02 0.00 0.00 61.00 62.40 1ajx s PRO 44 Cb -0.09 -2.18 0.02 0.00 0.02 0.00 0.00 34.50 32.28 1ajx s PRO 44 CO -0.00 -0.47 0.34 0.21 -0.33 0.00 0.00 177.00 176.75 1ajx s LYS 45 N -3.08 0.83 -0.12 5.54 2.20 -0.49 -4.88 119.74 119.74 1ajx s LYS 45 Ca 0.66 -0.44 0.01 0.00 -0.36 0.00 0.00 55.97 55.85 1ajx s LYS 45 Cb -0.20 0.36 -0.01 0.00 -1.51 0.00 0.00 37.83 36.48 1ajx s LYS 45 CO 0.23 -0.27 -0.17 1.41 -0.36 0.00 0.00 175.35 176.20 1ajx s MET 46 N -2.44 3.25 0.02 4.03 -2.45 -1.26 -0.85 119.30 119.60 1ajx s MET 46 Ca -0.06 -0.76 0.07 0.00 -1.25 0.00 0.00 55.69 53.70 1ajx s MET 46 Cb -0.01 -2.52 -0.02 0.00 1.25 0.00 0.00 34.83 33.52 1ajx s MET 46 CO -0.02 0.17 -0.21 0.96 1.05 0.00 0.00 175.02 176.96 1ajx s ILE 47 N 0.42 1.71 0.20 10.11 -4.36 0.48 -4.91 121.20 124.85 1ajx s ILE 47 Ca -0.13 -1.11 0.09 0.00 -0.26 0.00 0.00 60.65 59.24 1ajx s ILE 47 Cb -0.16 -1.46 -0.05 0.00 1.25 0.00 0.00 42.46 42.04 1ajx s ILE 47 CO 0.06 0.31 -0.18 -0.83 0.24 0.00 0.00 174.94 174.55 1ajx s GLY 48 N -0.94 1.52 0.00 6.27 0.00 -1.26 0.05 107.32 112.96 1ajx s GLY 48 Ca 0.08 -1.64 0.00 0.00 0.00 0.00 0.00 44.72 43.16 1ajx s GLY 48 CO 0.01 -1.71 0.00 0.61 0.00 0.00 0.00 173.10 172.01 1ajx n GLY 49 N -0.13 3.33 3.69 0.20 0.00 0.17 -4.93 105.19 107.53 1ajx n GLY 49 Ca -0.10 -0.50 -0.42 0.00 0.00 0.00 0.00 46.02 45.00 1ajx n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1ajx s ILE 50 N -1.28 2.78 0.00 -0.61 -1.09 -1.26 -0.77 121.20 118.97 1ajx s ILE 50 Ca 0.00 0.26 0.00 0.00 -2.23 0.00 0.00 60.65 58.68 1ajx s ILE 50 Cb 0.00 -3.17 0.00 0.00 -1.58 0.00 0.00 42.46 37.71 1ajx s ILE 50 CO 0.00 -0.00 0.00 0.61 -1.23 0.00 0.00 174.94 174.32 1ajx n GLY 51 N 4.12 0.08 0.00 6.18 0.00 -1.26 -4.96 105.19 109.34 1ajx n GLY 51 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.19 1ajx n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ajx n GLY 52 N -1.95 -0.59 3.77 -0.02 0.00 0.05 -5.06 105.19 101.39 1ajx n GLY 52 Ca 0.00 -2.17 -0.25 0.00 0.00 0.00 0.00 46.02 43.60 1ajx n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1ajx s PHE 53 N 0.00 3.06 0.06 1.61 0.40 -1.26 -0.66 117.98 121.19 1ajx s PHE 53 Ca 0.00 -0.07 0.04 0.00 -0.60 0.00 0.00 56.93 56.30 1ajx s PHE 53 Cb 0.00 -1.45 -0.03 0.00 0.51 0.00 0.00 43.02 42.06 1ajx s PHE 53 CO 0.00 0.52 -0.12 0.96 0.70 0.00 0.00 175.22 177.28 1ajx s ILE 54 N -1.86 0.93 -0.04 0.64 -4.36 0.11 -4.92 121.20 111.70 1ajx s ILE 54 Ca 0.31 -1.20 -0.17 0.00 -0.26 0.00 0.00 60.65 59.33 1ajx s ILE 54 Cb -0.09 -0.92 -0.05 0.00 1.25 0.00 0.00 42.46 42.65 1ajx s ILE 54 CO 0.23 -0.25 0.46 -0.75 0.24 0.00 0.00 174.94 174.87 1ajx s LYS 55 N -1.62 4.15 0.16 0.37 2.47 -1.26 -0.39 119.74 123.62 1ajx s LYS 55 Ca -0.04 0.48 0.02 0.00 -1.56 0.00 0.00 55.97 54.87 1ajx s LYS 55 Cb -0.10 -3.32 -0.05 0.00 -1.46 0.00 0.00 37.83 32.91 1ajx s LYS 55 CO 0.02 0.45 -0.00 0.14 0.16 0.00 0.00 175.35 176.11 1ajx s VAL 56 N -0.34 0.65 -0.21 4.02 -7.23 -0.03 -4.43 120.40 112.83 1ajx s VAL 56 Ca 0.25 -1.97 -0.07 0.00 -1.81 0.00 0.00 61.98 58.38 1ajx s VAL 56 Cb -0.16 -2.05 -0.04 0.00 0.56 0.00 0.00 36.38 34.68 1ajx s VAL 56 CO 0.13 -0.53 0.07 -0.13 -0.31 0.00 0.00 175.10 174.33 1ajx s ARG 57 N -3.91 3.86 -0.26 4.82 0.52 0.27 -1.40 118.95 122.85 1ajx s ARG 57 Ca 0.22 -0.39 -0.15 0.00 -0.52 0.00 0.00 55.73 54.89 1ajx s ARG 57 Cb 0.06 -3.26 -0.04 0.00 0.52 0.00 0.00 34.95 32.23 1ajx s ARG 57 CO 0.03 0.10 0.36 -1.14 0.02 0.00 0.00 175.30 174.67 1ajx s GLN 58 N 0.84 4.04 -0.11 3.54 0.74 0.53 -1.45 119.66 127.78 1ajx s GLN 58 Ca 0.04 0.05 0.00 0.00 0.05 0.00 0.00 55.36 55.50 1ajx s GLN 58 Cb -0.14 -3.63 -0.02 0.00 1.10 0.00 0.00 33.01 30.32 1ajx s GLN 58 CO 0.02 -0.23 -0.12 0.71 -0.55 0.00 0.00 175.29 175.12 1ajx s TYR 59 N 1.92 2.81 0.21 1.67 1.51 0.91 -2.16 117.35 124.22 1ajx s TYR 59 Ca 0.15 -0.47 0.06 0.00 -1.01 0.00 0.00 57.07 55.80 1ajx s TYR 59 Cb -0.16 -1.80 -0.04 0.00 -0.11 0.00 0.00 41.96 39.86 1ajx s TYR 59 CO 0.09 -0.08 0.20 -0.51 -1.11 0.00 0.00 175.55 174.14 1ajx s ASP 60 N 0.04 5.68 -1.17 2.29 1.01 -1.26 -0.84 116.67 122.42 1ajx s ASP 60 Ca -0.04 -0.13 -0.03 0.00 0.71 0.00 0.00 52.55 53.06 1ajx s ASP 60 Cb -0.14 -1.51 0.00 0.00 1.01 0.00 0.00 42.92 42.28 1ajx s ASP 60 CO 0.04 0.01 0.99 0.00 0.21 0.00 0.00 175.17 176.42 1ajx n GLN 61 N -0.81 -6.60 -3.77 8.23 3.00 -1.16 -4.90 117.38 111.37 1ajx n GLN 61 Ca -0.08 0.79 -0.36 0.00 -0.01 0.00 0.00 57.00 57.33 1ajx n GLN 61 Cb 0.56 -5.65 -0.06 0.00 0.00 0.00 0.00 30.24 25.09 1ajx n GLN 61 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1ajx s ILE 62 N -3.32 5.35 -0.06 5.09 -1.09 0.38 -4.82 121.20 122.73 1ajx s ILE 62 Ca 0.17 0.31 -0.15 0.00 -2.23 0.00 0.00 60.65 58.75 1ajx s ILE 62 Cb -0.08 -3.52 -0.05 0.00 -1.58 0.00 0.00 42.46 37.24 1ajx s ILE 62 CO 0.68 0.53 0.38 -0.22 -1.23 0.00 0.00 174.94 175.08 1ajx s LEU 63 N -1.29 4.38 0.04 2.97 2.96 -1.26 -1.44 118.68 125.04 1ajx s LEU 63 Ca 0.21 0.81 0.02 0.00 -0.22 0.00 0.00 54.13 54.95 1ajx s LEU 63 Cb -0.13 -2.54 -0.02 0.00 0.50 0.00 0.00 46.19 44.00 1ajx s LEU 63 CO 0.10 0.22 -0.07 -0.63 -1.32 0.00 0.00 176.35 174.64 1ajx s ILE 64 N -0.41 0.50 -0.24 6.68 1.01 0.21 -4.60 121.20 124.36 1ajx s ILE 64 Ca 0.22 -1.03 -0.01 0.00 0.00 0.00 0.00 60.65 59.83 1ajx s ILE 64 Cb -0.15 -0.57 0.03 0.00 0.01 0.00 0.00 42.46 41.78 1ajx s ILE 64 CO 0.10 -0.37 -0.09 -0.70 0.00 0.00 0.00 174.94 173.89 1ajx s GLU 65 N -1.51 2.76 -0.35 2.79 2.12 -0.87 -0.09 118.70 123.55 1ajx s GLU 65 Ca -0.10 -1.02 -0.08 0.00 0.36 0.00 0.00 54.97 54.14 1ajx s GLU 65 Cb -0.10 -2.92 0.04 0.00 0.26 0.00 0.00 34.13 31.41 1ajx s GLU 65 CO 0.00 -0.40 0.13 0.42 -0.54 0.00 0.00 175.26 174.88 1ajx s ILE 66 N 1.29 4.03 -1.57 -3.70 1.09 -0.36 -1.53 121.20 120.45 1ajx s ILE 66 Ca -0.01 -1.04 -0.14 0.00 -1.10 0.00 0.00 60.65 58.37 1ajx s ILE 66 Cb -0.17 -3.27 0.10 0.00 -1.06 0.00 0.00 42.46 38.07 1ajx s ILE 66 CO -0.06 -0.19 0.88 0.00 -0.10 0.00 0.00 174.94 175.47 1ajx n GLY 68 N -1.62 1.94 3.47 0.00 0.00 -1.26 -4.99 105.19 102.73 1ajx n GLY 68 Ca 0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.66 1ajx n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1ajx s HIS 69 N -2.92 3.14 0.55 1.61 3.76 0.46 -5.06 115.29 116.83 1ajx s HIS 69 Ca 0.00 -0.39 -0.20 0.00 -0.15 0.00 0.00 55.06 54.32 1ajx s HIS 69 Cb 0.00 -2.30 -0.05 0.00 1.11 0.00 0.00 32.58 31.34 1ajx s HIS 69 CO 0.00 -0.36 1.22 0.15 -0.85 0.00 0.00 174.74 174.90 1ajx s LYS 70 N 1.64 3.19 -0.03 1.40 3.01 -1.26 -1.22 119.74 126.47 1ajx s LYS 70 Ca 0.06 1.88 -0.17 0.00 -1.01 0.00 0.00 55.97 56.73 1ajx s LYS 70 Cb -0.16 -2.09 0.03 0.00 -1.01 0.00 0.00 37.83 34.60 1ajx s LYS 70 CO 0.06 -1.05 0.36 0.00 0.51 0.00 0.00 175.35 175.23 1ajx s ALA 71 N -1.54 -0.92 -0.02 5.17 0.00 0.87 -4.84 121.76 120.48 1ajx s ALA 71 Ca 0.73 0.50 0.06 0.00 0.00 0.00 0.00 51.96 53.26 1ajx s ALA 71 Cb -0.31 0.02 -0.01 0.00 0.00 0.00 0.00 23.12 22.81 1ajx s ALA 71 CO 0.36 -0.27 -0.21 0.42 0.00 0.00 0.00 175.76 176.06 1ajx s ILE 72 N -1.21 1.65 -0.59 0.00 1.09 -1.26 -0.62 121.20 120.26 1ajx s ILE 72 Ca -0.12 -0.89 0.00 0.00 -1.10 0.00 0.00 60.65 58.54 1ajx s ILE 72 Cb -0.04 -1.38 0.00 0.00 -1.06 0.00 0.00 42.46 39.98 1ajx s ILE 72 CO 0.05 0.47 0.00 0.61 -0.10 0.00 0.00 174.94 175.97 1ajx n GLY 73 N 2.63 -1.29 3.78 6.18 0.00 -0.52 -4.92 105.19 111.04 1ajx n GLY 73 Ca -0.16 -1.00 -0.37 0.00 0.00 0.00 0.00 46.02 44.49 1ajx n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ajx s THR 74 N -2.22 3.90 -0.03 2.61 2.01 -1.26 -0.47 115.64 120.17 1ajx s THR 74 Ca 0.00 1.54 0.01 0.00 0.31 0.00 0.00 61.69 63.54 1ajx s THR 74 Cb 0.00 -3.83 0.02 0.00 0.01 0.00 0.00 72.50 68.70 1ajx s THR 74 CO 0.00 0.09 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.31 1ajx s VAL 75 N -1.60 0.34 -0.14 3.82 1.01 -0.02 -4.49 120.40 119.32 1ajx s VAL 75 Ca 0.54 -0.02 -0.07 0.00 0.00 0.00 0.00 61.98 62.43 1ajx s VAL 75 Cb -0.21 -0.40 -0.04 0.00 0.00 0.00 0.00 36.38 35.73 1ajx s VAL 75 CO 0.27 0.18 0.09 -0.76 0.00 0.00 0.00 175.10 174.88 1ajx s LEU 76 N 0.91 4.03 -0.14 3.92 1.43 -0.33 -0.06 118.68 128.42 1ajx s LEU 76 Ca -0.10 0.25 0.02 0.00 -1.03 0.00 0.00 54.13 53.27 1ajx s LEU 76 Cb -0.14 -1.99 0.01 0.00 0.03 0.00 0.00 46.19 44.11 1ajx s LEU 76 CO -0.01 0.30 -0.21 -0.69 0.23 0.00 0.00 176.35 175.97 1ajx s VAL 77 N -0.37 2.00 0.00 -1.59 1.01 -0.53 -0.17 120.40 120.76 1ajx s VAL 77 Ca 0.10 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.14 1ajx s VAL 77 Cb -0.12 -1.78 0.00 0.00 0.00 0.00 0.00 36.38 34.48 1ajx s VAL 77 CO 0.02 0.54 0.00 0.61 0.00 0.00 0.00 175.10 176.26 1ajx n GLY 78 N 4.17 1.15 1.93 4.51 0.00 -0.53 -0.56 105.19 115.86 1ajx n GLY 78 Ca -0.20 -0.81 -0.06 0.00 0.00 0.00 0.00 46.02 44.96 1ajx n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ajx n PRO 79 N 0.00 1.27 -2.60 1.61 -0.04 -1.26 -2.65 135.00 131.33 1ajx n PRO 79 Ca 0.00 -0.50 -0.35 0.00 -0.04 0.00 0.00 63.50 62.61 1ajx n PRO 79 Cb 0.00 -1.61 -0.04 0.00 -0.04 0.00 0.00 33.50 31.81 1ajx n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1ajx s THR 80 N 1.09 3.86 0.29 0.52 -1.32 -1.26 -4.96 115.64 113.85 1ajx s THR 80 Ca 0.33 1.32 0.14 0.00 -1.21 0.00 0.00 61.69 62.28 1ajx s THR 80 Cb 0.16 -3.63 0.07 0.00 -1.51 0.00 0.00 72.50 67.59 1ajx s THR 80 CO 0.00 -0.09 1.75 1.55 -2.21 0.00 0.00 174.62 175.62 1ajx h PRO 81 N 2.22 0.00 -3.40 7.08 0.13 -1.98 -3.42 132.00 132.63 1ajx h PRO 81 Ca -0.49 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.51 1ajx h PRO 81 Cb 1.21 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.14 1ajx h PRO 81 CO 0.61 0.44 -0.43 0.54 -0.23 0.00 0.00 178.00 178.94 1ajx s VAL 82 N -3.86 0.08 0.15 1.56 0.11 -1.26 -5.08 120.40 112.10 1ajx s VAL 82 Ca -0.02 -0.66 -0.31 0.00 -2.93 0.00 0.00 61.98 58.07 1ajx s VAL 82 Cb 0.13 -0.52 -0.09 0.00 -1.53 0.00 0.00 36.38 34.37 1ajx s VAL 82 CO 0.72 -0.36 1.42 0.20 -3.33 0.00 0.00 175.10 173.75 1ajx s ASN 83 N -1.44 6.77 -0.07 3.54 0.01 -1.26 -4.72 114.94 117.78 1ajx s ASN 83 Ca -0.14 2.43 0.03 0.00 -0.71 0.00 0.00 52.86 54.46 1ajx s ASN 83 Cb -0.06 -2.59 0.01 0.00 0.41 0.00 0.00 41.25 39.01 1ajx s ASN 83 CO 0.02 -0.67 -0.14 -0.63 -1.51 0.00 0.00 177.10 174.16 1ajx s ILE 84 N 0.86 1.27 -0.37 0.60 1.01 0.02 -1.11 121.20 123.49 1ajx s ILE 84 Ca 0.64 -0.57 -0.14 0.00 0.00 0.00 0.00 60.65 60.59 1ajx s ILE 84 Cb -0.39 -1.14 -0.00 0.00 0.01 0.00 0.00 42.46 40.94 1ajx s ILE 84 CO 0.33 0.38 0.26 -0.63 0.00 0.00 0.00 174.94 175.28 1ajx s ILE 85 N 0.55 5.24 0.46 2.92 -1.09 -0.25 -0.93 121.20 128.10 1ajx s ILE 85 Ca -0.14 -0.41 0.07 0.00 -2.23 0.00 0.00 60.65 57.95 1ajx s ILE 85 Cb -0.16 -3.78 0.08 0.00 -1.58 0.00 0.00 42.46 37.02 1ajx s ILE 85 CO 0.04 -0.13 0.64 0.61 -1.23 0.00 0.00 174.94 174.87 1ajx n GLY 86 N 5.12 1.89 0.35 6.18 0.00 -1.19 -1.18 105.19 116.36 1ajx n GLY 86 Ca -0.12 -2.20 0.17 0.00 0.00 0.00 0.00 46.02 43.87 1ajx n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1ajx h ARG 87 N 0.00 0.06 -0.17 1.61 3.08 -1.09 -2.02 114.38 115.85 1ajx h ARG 87 Ca -0.21 -0.00 -0.02 0.00 0.07 0.00 0.00 59.98 59.81 1ajx h ARG 87 Cb 0.98 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 31.00 1ajx h ARG 87 CO 0.30 0.04 -0.00 -2.95 -1.07 0.00 0.00 179.97 176.29 1ajx h ASN 88 N 0.06 0.23 0.05 7.04 -1.07 -1.76 -2.70 115.58 117.43 1ajx h ASN 88 Ca 0.21 -0.03 -0.33 0.00 0.07 0.00 0.00 56.30 56.22 1ajx h ASN 88 Cb 0.75 -0.06 -0.06 0.00 -2.07 0.00 0.00 38.32 36.88 1ajx h ASN 88 CO -0.01 0.28 -2.29 0.18 0.07 0.00 0.00 177.43 175.65 1ajx n LEU 89 N -4.39 0.08 0.06 6.14 4.77 -0.81 -4.39 117.00 118.46 1ajx n LEU 89 Ca -0.00 0.04 0.00 0.00 -0.03 0.00 0.00 56.01 56.01 1ajx n LEU 89 Cb 0.17 0.43 0.31 0.00 -2.33 0.00 0.00 43.42 42.00 1ajx n LEU 89 CO 0.36 0.44 0.85 -0.07 -1.33 0.00 0.00 177.39 177.65 1ajx h LEU 90 N 0.00 0.36 -0.95 2.23 3.38 -1.41 -2.14 115.31 116.79 1ajx h LEU 90 Ca -0.48 -0.09 -0.04 0.00 0.09 0.00 0.00 57.88 57.36 1ajx h LEU 90 Cb 2.12 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 42.74 1ajx h LEU 90 CO 0.03 0.53 0.26 0.71 0.09 0.00 0.00 178.44 180.06 1ajx h THR 91 N 0.35 1.24 0.00 0.22 1.35 -1.69 -1.73 112.91 112.65 1ajx h THR 91 Ca 0.07 -0.77 -0.02 0.00 -0.55 0.00 0.00 66.41 65.13 1ajx h THR 91 Cb 0.45 0.44 -0.00 0.00 -1.73 0.00 0.00 68.15 67.31 1ajx h THR 91 CO 0.03 0.31 -0.11 1.56 -0.25 0.00 0.00 175.52 177.06 1ajx h GLN 92 N 1.00 0.00 -0.42 4.72 1.08 -1.59 -1.85 115.11 118.05 1ajx h GLN 92 Ca 0.23 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.43 1ajx h GLN 92 Cb 0.21 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.64 1ajx h GLN 92 CO -0.02 0.11 0.00 0.44 -0.95 0.00 0.00 178.83 178.41 1ajx n ILE 93 N -3.49 0.55 -1.19 2.54 -5.35 -1.14 -4.94 119.36 106.33 1ajx n ILE 93 Ca -0.01 -0.74 -0.01 0.00 -0.27 0.00 0.00 62.75 61.71 1ajx n ILE 93 Cb 0.25 0.84 -0.00 0.00 -1.74 0.00 0.00 39.64 38.99 1ajx n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1ajx n GLY 94 N 1.49 0.45 3.72 3.28 0.00 -0.69 -5.01 105.19 108.43 1ajx n GLY 94 Ca 0.20 -1.01 -0.42 0.00 0.00 0.00 0.00 46.02 44.79 1ajx n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ajx s THR 96 N 0.45 1.27 -0.16 0.00 -4.23 -1.26 -4.72 115.64 106.98 1ajx s THR 96 Ca 0.52 -2.06 -0.07 0.00 -1.18 0.00 0.00 61.69 58.90 1ajx s THR 96 Cb -0.26 -2.43 -0.04 0.00 1.34 0.00 0.00 72.50 71.11 1ajx s THR 96 CO 0.31 -0.28 0.07 -0.22 -0.54 0.00 0.00 174.62 173.95 1ajx s LEU 97 N -3.37 3.87 -0.04 4.79 2.96 -1.26 -5.08 118.68 120.55 1ajx s LEU 97 Ca 0.30 0.15 0.00 0.00 -0.22 0.00 0.00 54.13 54.36 1ajx s LEU 97 Cb 0.05 -1.96 0.03 0.00 0.50 0.00 0.00 46.19 44.81 1ajx s LEU 97 CO 0.11 0.24 -0.01 0.20 -1.32 0.00 0.00 176.35 175.56 1ajx s ASN 98 N -0.00 0.65 0.00 3.68 -0.87 -1.26 -5.29 114.94 111.85 1ajx s ASN 98 Ca 0.06 -0.05 0.00 0.00 -1.57 0.00 0.00 52.86 51.30 1ajx s ASN 98 Cb -0.12 -0.28 0.00 0.00 -0.02 0.00 0.00 41.25 40.82 1ajx s ASN 98 CO 0.01 -0.10 0.00 2.22 -2.57 0.00 0.00 177.10 176.66