#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 2.89 -0.10 0.54 0.74 -1.26 -5.10 119.66 117.37 1ajx s GLN 2 Ca 0.00 -0.73 0.03 0.00 0.05 0.00 0.00 55.36 54.72 1ajx s GLN 2 Cb 0.00 -2.45 0.00 0.00 1.10 0.00 0.00 33.01 31.66 1ajx s GLN 2 CO 0.00 0.41 -0.21 0.42 -0.55 0.00 0.00 175.29 175.36 1ajx s ILE 3 N -0.17 1.84 0.58 -2.34 1.01 -1.26 -5.12 121.20 115.74 1ajx s ILE 3 Ca -0.01 -0.88 0.03 0.00 0.00 0.00 0.00 60.65 59.79 1ajx s ILE 3 Cb -0.13 -1.61 0.06 0.00 0.01 0.00 0.00 42.46 40.79 1ajx s ILE 3 CO 0.03 0.51 0.81 0.42 0.00 0.00 0.00 174.94 176.71 1ajx s THR 4 N 0.48 2.49 -0.21 2.92 -4.23 -1.26 -5.04 115.64 110.80 1ajx s THR 4 Ca -0.16 -0.74 0.14 0.00 -1.18 0.00 0.00 61.69 59.75 1ajx s THR 4 Cb -0.17 -2.75 0.47 0.00 1.34 0.00 0.00 72.50 71.39 1ajx s THR 4 CO 0.06 0.00 1.38 0.18 -0.54 0.00 0.00 174.62 175.70 1ajx n LEU 5 N -2.40 3.62 0.20 4.79 4.77 -1.26 -4.49 117.00 122.23 1ajx n LEU 5 Ca 0.11 -3.35 0.08 0.00 -0.03 0.00 0.00 56.01 52.82 1ajx n LEU 5 Cb 0.60 -0.56 0.34 0.00 -2.33 0.00 0.00 43.42 41.47 1ajx n LEU 5 CO 0.43 0.93 0.72 -0.50 -1.33 0.00 0.00 177.39 177.64 1ajx h TRP 6 N 1.14 0.00 -2.07 -1.77 4.06 -2.07 -3.44 115.95 111.82 1ajx h TRP 6 Ca 0.08 0.00 -0.60 0.00 2.06 0.00 0.00 58.89 60.43 1ajx h TRP 6 Cb 1.41 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.44 1ajx h TRP 6 CO 0.61 0.28 -0.68 -0.65 -3.56 0.00 0.00 178.44 174.44 1ajx s GLN 7 N -3.47 1.77 0.28 0.49 1.11 -1.26 -5.11 119.66 113.47 1ajx s GLN 7 Ca 0.02 -1.91 -0.29 0.00 0.01 0.00 0.00 55.36 53.19 1ajx s GLN 7 Cb 0.09 -1.62 -0.10 0.00 -1.01 0.00 0.00 33.01 30.38 1ajx s GLN 7 CO 0.67 0.13 1.35 1.03 0.01 0.00 0.00 175.29 178.48 1ajx s ARG 8 N -3.62 4.33 -1.08 2.91 0.52 -1.26 -4.87 118.95 115.88 1ajx s ARG 8 Ca 0.32 2.22 -0.11 0.00 -0.52 0.00 0.00 55.73 57.63 1ajx s ARG 8 Cb 0.02 -3.10 -0.07 0.00 0.52 0.00 0.00 34.95 32.32 1ajx s ARG 8 CO 0.16 -0.28 2.23 -0.35 0.02 0.00 0.00 175.30 177.08 1ajx n PRO 9 N 1.62 2.33 -2.89 3.54 -0.04 -1.26 -4.95 135.00 133.36 1ajx n PRO 9 Ca 0.03 -1.83 -0.40 0.00 -0.04 0.00 0.00 63.50 61.26 1ajx n PRO 9 Cb 0.41 -2.73 -0.04 0.00 -0.04 0.00 0.00 33.50 31.10 1ajx n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1ajx s LEU 10 N 0.63 4.43 0.15 1.53 1.43 -1.26 -1.42 118.68 124.17 1ajx s LEU 10 Ca 0.50 1.53 0.01 0.00 -1.03 0.00 0.00 54.13 55.14 1ajx s LEU 10 Cb 0.13 -3.35 -0.04 0.00 0.03 0.00 0.00 46.19 42.96 1ajx s LEU 10 CO -0.01 -0.07 -0.01 0.68 0.23 0.00 0.00 176.35 177.17 1ajx s VAL 11 N 0.26 0.62 0.00 -1.59 -7.23 0.63 -4.94 120.40 108.14 1ajx s VAL 11 Ca 0.43 -1.96 -0.16 0.00 -1.81 0.00 0.00 61.98 58.48 1ajx s VAL 11 Cb -0.21 -1.99 -0.06 0.00 0.56 0.00 0.00 36.38 34.69 1ajx s VAL 11 CO 0.25 -0.59 0.44 -0.89 -0.31 0.00 0.00 175.10 174.00 1ajx s THR 12 N -3.69 4.99 0.17 5.32 2.01 -1.26 -1.03 115.64 122.15 1ajx s THR 12 Ca 0.20 0.92 0.09 0.00 0.31 0.00 0.00 61.69 63.22 1ajx s THR 12 Cb 0.06 -3.76 -0.04 0.00 0.01 0.00 0.00 72.50 68.77 1ajx s THR 12 CO 0.01 0.55 -0.19 0.27 -0.69 0.00 0.00 174.62 174.56 1ajx s ILE 13 N -0.89 1.92 -0.15 1.82 -4.36 0.10 -2.43 121.20 117.21 1ajx s ILE 13 Ca 0.25 -1.93 0.02 0.00 -0.26 0.00 0.00 60.65 58.73 1ajx s ILE 13 Cb -0.17 -1.89 0.01 0.00 1.25 0.00 0.00 42.46 41.66 1ajx s ILE 13 CO 0.14 -0.27 -0.21 -0.75 0.24 0.00 0.00 174.94 174.09 1ajx s LYS 14 N -2.75 3.00 -0.04 0.37 2.20 -0.58 -1.70 119.74 120.24 1ajx s LYS 14 Ca 0.16 -0.84 -0.02 0.00 -0.36 0.00 0.00 55.97 54.92 1ajx s LYS 14 Cb -0.06 -2.48 0.03 0.00 -1.51 0.00 0.00 37.83 33.82 1ajx s LYS 14 CO 0.07 -0.09 0.09 -1.50 -0.36 0.00 0.00 175.35 173.57 1ajx s ILE 15 N 0.99 -0.05 -1.43 5.43 2.07 0.51 -1.61 121.20 127.11 1ajx s ILE 15 Ca -0.03 0.19 -0.08 0.00 -1.41 0.00 0.00 60.65 59.33 1ajx s ILE 15 Cb -0.15 -0.17 0.01 0.00 0.13 0.00 0.00 42.46 42.29 1ajx s ILE 15 CO -0.06 0.08 0.99 0.61 -1.91 0.00 0.00 174.94 174.65 1ajx n GLY 16 N 4.17 -0.54 3.31 1.50 0.00 -1.26 -1.78 105.19 110.58 1ajx n GLY 16 Ca -0.27 0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.84 0.98 3.45 -0.02 0.00 -1.26 -4.98 105.19 101.51 1ajx n GLY 17 Ca -0.03 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.74 1ajx n GLY 17 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1ajx s GLN 18 N -0.22 1.60 -0.11 1.61 -2.07 -0.74 -5.10 119.66 114.63 1ajx s GLN 18 Ca 0.00 -1.64 -0.10 0.00 -1.82 0.00 0.00 55.36 51.80 1ajx s GLN 18 Cb 0.00 -1.81 -0.05 0.00 -1.09 0.00 0.00 33.01 30.06 1ajx s GLN 18 CO 0.00 0.37 0.22 -0.51 -1.32 0.00 0.00 175.29 174.04 1ajx s LEU 19 N -3.08 4.37 0.12 2.60 1.43 -1.26 -0.36 118.68 122.49 1ajx s LEU 19 Ca 0.25 0.55 -0.02 0.00 -1.03 0.00 0.00 54.13 53.88 1ajx s LEU 19 Cb -0.06 -2.22 -0.04 0.00 0.03 0.00 0.00 46.19 43.90 1ajx s LEU 19 CO 0.12 0.32 0.07 -0.54 0.23 0.00 0.00 176.35 176.55 1ajx s LYS 20 N -0.66 0.88 -0.03 1.70 1.02 -0.69 -4.98 119.74 116.98 1ajx s LYS 20 Ca 0.16 -1.35 -0.01 0.00 0.02 0.00 0.00 55.97 54.80 1ajx s LYS 20 Cb -0.13 0.25 -0.04 0.00 -0.52 0.00 0.00 37.83 37.40 1ajx s LYS 20 CO 0.05 -0.25 0.04 -2.00 -0.92 0.00 0.00 175.35 172.28 1ajx s GLU 21 N -4.01 2.99 0.09 1.68 2.12 -1.26 -0.72 118.70 119.59 1ajx s GLU 21 Ca 0.19 -0.48 -0.07 0.00 0.36 0.00 0.00 54.97 54.97 1ajx s GLU 21 Cb 0.07 -2.81 -0.01 0.00 0.26 0.00 0.00 34.13 31.64 1ajx s GLU 21 CO -0.01 0.66 0.16 0.00 -0.54 0.00 0.00 175.26 175.53 1ajx s ALA 22 N -1.08 -0.02 -0.19 6.30 0.00 -0.20 -4.40 121.76 122.17 1ajx s ALA 22 Ca 0.19 -0.79 -0.09 0.00 0.00 0.00 0.00 51.96 51.27 1ajx s ALA 22 Cb -0.12 0.51 -0.05 0.00 0.00 0.00 0.00 23.12 23.47 1ajx s ALA 22 CO 0.09 -0.50 0.10 -1.17 0.00 0.00 0.00 175.76 174.28 1ajx s LEU 23 N -2.89 4.01 -0.29 0.00 2.96 -0.41 -0.27 118.68 121.79 1ajx s LEU 23 Ca 0.08 0.16 -0.27 0.00 -0.22 0.00 0.00 54.13 53.88 1ajx s LEU 23 Cb 0.05 -2.03 0.01 0.00 0.50 0.00 0.00 46.19 44.72 1ajx s LEU 23 CO -0.09 0.18 0.95 -0.76 -1.32 0.00 0.00 176.35 175.31 1ajx s LEU 24 N 0.36 4.03 -0.29 -0.68 1.43 -0.51 -0.87 118.68 122.15 1ajx s LEU 24 Ca 0.05 1.00 0.00 0.00 -1.03 0.00 0.00 54.13 54.16 1ajx s LEU 24 Cb -0.12 -3.36 0.09 0.00 0.03 0.00 0.00 46.19 42.83 1ajx s LEU 24 CO -0.01 -0.71 0.05 -0.62 0.23 0.00 0.00 176.35 175.29 1ajx s ASP 25 N 1.51 4.04 0.23 2.29 -1.08 -0.58 -4.82 116.67 118.26 1ajx s ASP 25 Ca 0.40 -1.58 0.25 0.00 -0.52 0.00 0.00 52.55 51.10 1ajx s ASP 25 Cb -0.14 -1.06 0.91 0.00 -1.46 0.00 0.00 42.92 41.17 1ajx s ASP 25 CO 0.12 -0.36 1.74 0.35 0.52 0.00 0.00 175.17 177.54 1ajx n THR 26 N 4.71 0.71 0.71 1.71 -2.24 -1.26 -2.55 114.28 116.06 1ajx n THR 26 Ca -0.03 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 61.87 1ajx n THR 26 Cb 0.43 -0.89 0.34 0.00 -2.10 0.00 0.00 70.33 68.11 1ajx n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1ajx n GLY 27 N 0.60 -1.53 3.62 3.38 0.00 -1.26 -4.79 105.19 105.21 1ajx n GLY 27 Ca 0.04 -0.15 -0.40 0.00 0.00 0.00 0.00 46.02 45.52 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 -3.10 3.58 0.27 4.61 0.00 -1.06 -4.97 121.76 121.09 1ajx s ALA 28 Ca 0.10 -0.64 -0.02 0.00 0.00 0.00 0.00 51.96 51.40 1ajx s ALA 28 Cb 0.14 -2.83 0.35 0.00 0.00 0.00 0.00 23.12 20.78 1ajx s ALA 28 CO 0.64 -0.68 1.81 -0.44 0.00 0.00 0.00 175.76 177.09 1ajx h ASP 29 N 7.99 0.83 -1.76 0.00 3.32 -1.86 -0.75 116.42 124.19 1ajx h ASP 29 Ca -0.30 -0.15 -0.61 0.00 0.02 0.00 0.00 57.03 55.99 1ajx h ASP 29 Cb 1.15 -0.22 -0.12 0.00 0.22 0.00 0.00 39.33 40.36 1ajx h ASP 29 CO 0.70 0.81 -0.61 -1.81 -1.72 0.00 0.00 179.24 176.61 1ajx s ASP 30 N -6.55 3.96 -0.24 6.45 1.01 -1.26 -2.56 116.67 117.48 1ajx s ASP 30 Ca -0.10 -1.23 -0.12 0.00 0.71 0.00 0.00 52.55 51.80 1ajx s ASP 30 Cb 0.15 -0.42 -0.05 0.00 1.01 0.00 0.00 42.92 43.62 1ajx s ASP 30 CO 0.81 -0.37 0.24 -0.89 0.21 0.00 0.00 175.17 175.16 1ajx s THR 31 N -2.64 5.30 -0.10 -1.27 2.01 -1.26 -3.58 115.64 114.09 1ajx s THR 31 Ca 0.35 0.33 0.01 0.00 0.31 0.00 0.00 61.69 62.69 1ajx s THR 31 Cb 0.06 -3.57 0.02 0.00 0.01 0.00 0.00 72.50 69.01 1ajx s THR 31 CO 0.18 0.29 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.59 1ajx s VAL 32 N 1.37 1.22 0.19 3.82 1.01 -0.60 -0.74 120.40 126.66 1ajx s VAL 32 Ca 0.11 -0.47 0.08 0.00 0.00 0.00 0.00 61.98 61.69 1ajx s VAL 32 Cb -0.14 -1.15 -0.04 0.00 0.00 0.00 0.00 36.38 35.04 1ajx s VAL 32 CO 0.07 0.39 0.01 -0.76 0.00 0.00 0.00 175.10 174.81 1ajx s LEU 33 N 1.14 3.33 0.91 3.92 1.43 0.10 -0.86 118.68 128.66 1ajx s LEU 33 Ca -0.05 -0.41 -0.11 0.00 -1.03 0.00 0.00 54.13 52.53 1ajx s LEU 33 Cb -0.14 -1.96 0.14 0.00 0.03 0.00 0.00 46.19 44.25 1ajx s LEU 33 CO -0.03 0.07 1.10 -1.61 0.23 0.00 0.00 176.35 176.12 1ajx s GLU 34 N -3.08 1.14 -0.26 1.70 2.02 -1.26 -1.71 118.70 117.26 1ajx s GLU 34 Ca 0.28 1.16 -0.42 0.00 0.02 0.00 0.00 54.97 56.01 1ajx s GLU 34 Cb -0.09 -1.77 -0.18 0.00 0.10 0.00 0.00 34.13 32.19 1ajx s GLU 34 CO 0.19 -2.42 1.49 -1.91 0.02 0.00 0.00 175.26 172.64 1ajx n GLU 35 N -4.05 0.47 -3.84 1.61 4.07 -1.24 -4.64 120.64 113.01 1ajx n GLU 35 Ca 0.09 0.17 -0.07 0.00 -0.06 0.00 0.00 57.16 57.29 1ajx n GLU 35 Cb 0.53 -1.74 -0.01 0.00 -0.06 0.00 0.00 31.44 30.16 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 2.18 1.79 -0.19 5.31 0.23 -1.26 -5.06 119.30 122.29 1ajx s MET 36 Ca 0.98 -1.02 -0.08 0.00 -1.03 0.00 0.00 55.69 54.53 1ajx s MET 36 Cb -1.26 0.59 -0.04 0.00 -1.53 0.00 0.00 34.83 32.58 1ajx s MET 36 CO 0.68 -0.82 0.09 -1.54 -2.03 0.00 0.00 175.02 171.39 1ajx s SER 37 N -2.95 5.79 0.22 -1.18 1.04 -1.26 -5.07 113.70 110.29 1ajx s SER 37 Ca 0.12 0.11 0.08 0.00 0.48 0.00 0.00 55.95 56.74 1ajx s SER 37 Cb -0.05 -2.00 -0.05 0.00 0.10 0.00 0.00 66.02 64.02 1ajx s SER 37 CO 0.07 0.16 -0.14 -0.76 0.98 0.00 0.00 173.24 173.56 1ajx s LEU 38 N 0.46 2.55 0.28 2.42 1.43 -1.26 -5.04 118.68 119.51 1ajx s LEU 38 Ca 0.05 -1.04 -0.11 0.00 -1.03 0.00 0.00 54.13 51.99 1ajx s LEU 38 Cb -0.12 -0.70 -0.08 0.00 0.03 0.00 0.00 46.19 45.33 1ajx s LEU 38 CO 0.00 -0.18 0.63 -2.16 0.23 0.00 0.00 176.35 174.88 1ajx s PRO 39 N -3.65 3.86 0.00 1.29 0.04 -1.26 -4.95 135.00 130.33 1ajx s PRO 39 Ca 0.24 0.42 0.00 0.00 0.04 0.00 0.00 61.00 61.70 1ajx s PRO 39 Cb -0.00 -2.55 0.00 0.00 0.04 0.00 0.00 34.50 31.99 1ajx s PRO 39 CO 0.08 0.23 0.00 0.41 0.04 0.00 0.00 177.00 177.76 1ajx n GLY 40 N -0.34 -1.57 3.90 0.56 0.00 -1.26 -4.94 105.19 101.54 1ajx n GLY 40 Ca 0.02 -2.07 -0.28 0.00 0.00 0.00 0.00 46.02 43.68 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 0.00 3.64 0.16 1.61 0.52 -1.26 -5.09 118.95 118.53 1ajx s ARG 41 Ca 0.00 0.12 0.06 0.00 -0.52 0.00 0.00 55.73 55.39 1ajx s ARG 41 Cb 0.00 -2.53 -0.04 0.00 0.52 0.00 0.00 34.95 32.90 1ajx s ARG 41 CO 0.00 0.06 -0.12 1.67 0.02 0.00 0.00 175.30 176.93 1ajx s TRP 42 N -2.31 1.44 0.22 -0.53 1.48 -1.26 -4.67 118.94 113.31 1ajx s TRP 42 Ca 0.46 -0.67 0.12 0.00 -1.06 0.00 0.00 56.10 54.95 1ajx s TRP 42 Cb -0.10 -0.71 -0.05 0.00 -1.16 0.00 0.00 33.47 31.45 1ajx s TRP 42 CO 0.34 0.19 -0.23 0.15 -4.06 0.00 0.00 176.95 173.34 1ajx s LYS 43 N -3.58 1.56 0.31 3.25 1.02 -0.77 -4.91 119.74 116.62 1ajx s LYS 43 Ca 0.18 -1.59 -0.18 0.00 0.02 0.00 0.00 55.97 54.40 1ajx s LYS 43 Cb 0.00 -1.82 -0.09 0.00 -0.52 0.00 0.00 37.83 35.40 1ajx s LYS 43 CO 0.03 0.38 0.78 -1.25 -0.92 0.00 0.00 175.35 174.37 1ajx s PRO 44 N -2.89 4.14 -0.09 -1.68 0.04 -1.26 -0.46 135.00 132.80 1ajx s PRO 44 Ca 0.23 0.83 -0.20 0.00 0.04 0.00 0.00 61.00 61.91 1ajx s PRO 44 Cb -0.07 -2.53 0.04 0.00 0.04 0.00 0.00 34.50 31.98 1ajx s PRO 44 CO 0.11 0.19 0.47 0.21 0.04 0.00 0.00 177.00 178.03 1ajx s LYS 45 N -2.70 0.73 -0.10 4.56 2.20 -1.11 -4.85 119.74 118.46 1ajx s LYS 45 Ca 0.52 0.25 0.03 0.00 -0.36 0.00 0.00 55.97 56.42 1ajx s LYS 45 Cb -0.12 0.34 -0.00 0.00 -1.51 0.00 0.00 37.83 36.54 1ajx s LYS 45 CO 0.18 -0.18 -0.23 -1.64 -0.36 0.00 0.00 175.35 173.13 1ajx s MET 46 N -0.69 3.09 -0.03 4.03 -1.94 -1.26 -0.89 119.30 121.62 1ajx s MET 46 Ca -0.08 -0.85 0.07 0.00 -1.71 0.00 0.00 55.69 53.12 1ajx s MET 46 Cb -0.03 -2.35 -0.02 0.00 2.01 0.00 0.00 34.83 34.45 1ajx s MET 46 CO 0.04 0.18 -0.23 0.96 -0.01 0.00 0.00 175.02 175.96 1ajx s ILE 47 N 0.35 1.86 -0.18 2.53 -4.36 -0.57 -4.97 121.20 115.87 1ajx s ILE 47 Ca -0.18 -1.00 -0.19 0.00 -0.26 0.00 0.00 60.65 59.02 1ajx s ILE 47 Cb -0.18 -1.55 -0.03 0.00 1.25 0.00 0.00 42.46 41.95 1ajx s ILE 47 CO 0.08 0.52 0.55 -0.83 0.24 0.00 0.00 174.94 175.51 1ajx s GLY 48 N -0.46 2.13 0.00 6.27 0.00 -1.26 -1.21 107.32 112.79 1ajx s GLY 48 Ca 0.06 -0.31 0.00 0.00 0.00 0.00 0.00 44.72 44.47 1ajx s GLY 48 CO -0.00 1.11 0.00 0.61 0.00 0.00 0.00 173.10 174.82 1ajx n GLY 49 N 3.75 4.83 0.18 0.20 0.00 0.14 -4.97 105.19 109.31 1ajx n GLY 49 Ca -0.04 -2.12 -0.09 0.00 0.00 0.00 0.00 46.02 43.77 1ajx n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1ajx h ILE 50 N 0.39 1.38 -0.65 -0.61 6.09 -2.02 -3.15 117.51 118.94 1ajx h ILE 50 Ca 0.00 -2.10 0.00 0.00 -1.37 0.00 0.00 64.86 61.39 1ajx h ILE 50 Cb 0.00 2.08 0.00 0.00 0.47 0.00 0.00 36.82 39.37 1ajx h ILE 50 CO 0.00 0.63 0.00 0.61 -3.07 0.00 0.00 178.15 176.32 1ajx n GLY 51 N 0.50 2.04 0.00 8.18 0.00 -1.26 -5.06 105.19 109.60 1ajx n GLY 51 Ca -0.04 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.28 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 1.53 0.76 3.86 -0.02 0.00 -1.19 -5.09 105.19 105.03 1ajx n GLY 52 Ca 0.22 -2.09 -0.34 0.00 0.00 0.00 0.00 46.02 43.80 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 -1.45 3.48 0.07 1.61 0.40 -1.26 0.26 117.98 121.09 1ajx s PHE 53 Ca 0.00 0.36 0.06 0.00 -0.60 0.00 0.00 56.93 56.75 1ajx s PHE 53 Cb 0.00 -1.83 -0.03 0.00 0.51 0.00 0.00 43.02 41.67 1ajx s PHE 53 CO 0.00 0.64 -0.16 0.96 0.70 0.00 0.00 175.22 177.36 1ajx s ILE 54 N -1.19 1.27 -0.11 0.64 -4.36 -0.35 -4.96 121.20 112.13 1ajx s ILE 54 Ca 0.22 -1.26 -0.12 0.00 -0.26 0.00 0.00 60.65 59.23 1ajx s ILE 54 Cb -0.12 -1.17 -0.05 0.00 1.25 0.00 0.00 42.46 42.37 1ajx s ILE 54 CO 0.13 -0.10 0.27 -0.54 0.24 0.00 0.00 174.94 174.94 1ajx s LYS 55 N -1.57 3.97 0.26 0.37 1.02 -1.26 -1.50 119.74 121.02 1ajx s LYS 55 Ca 0.01 0.10 0.01 0.00 0.02 0.00 0.00 55.97 56.12 1ajx s LYS 55 Cb -0.09 -3.32 -0.05 0.00 -0.52 0.00 0.00 37.83 33.85 1ajx s LYS 55 CO 0.02 0.49 0.11 0.14 -0.92 0.00 0.00 175.35 175.20 1ajx s VAL 56 N -0.29 0.45 -0.14 3.17 -7.23 -0.07 -4.68 120.40 111.61 1ajx s VAL 56 Ca 0.17 -2.00 -0.05 0.00 -1.81 0.00 0.00 61.98 58.29 1ajx s VAL 56 Cb -0.14 -2.60 -0.04 0.00 0.56 0.00 0.00 36.38 34.17 1ajx s VAL 56 CO 0.06 0.00 0.04 -0.13 -0.31 0.00 0.00 175.10 174.76 1ajx s ARG 57 N -4.00 3.56 -0.23 4.82 0.52 -0.11 -2.74 118.95 120.78 1ajx s ARG 57 Ca 0.37 -0.36 -0.08 0.00 -0.52 0.00 0.00 55.73 55.14 1ajx s ARG 57 Cb 0.07 -3.04 -0.04 0.00 0.52 0.00 0.00 34.95 32.47 1ajx s ARG 57 CO 0.14 0.46 0.10 -1.14 0.02 0.00 0.00 175.30 174.88 1ajx s GLN 58 N -0.19 3.88 -0.07 3.54 0.74 0.40 -1.92 119.66 126.04 1ajx s GLN 58 Ca 0.07 -0.37 0.03 0.00 0.05 0.00 0.00 55.36 55.13 1ajx s GLN 58 Cb -0.12 -3.36 -0.02 0.00 1.10 0.00 0.00 33.01 30.61 1ajx s GLN 58 CO 0.02 0.03 -0.15 0.71 -0.55 0.00 0.00 175.29 175.35 1ajx s TYR 59 N 1.06 2.70 0.25 1.67 1.51 -0.36 -1.86 117.35 122.32 1ajx s TYR 59 Ca 0.05 -0.32 0.05 0.00 -1.01 0.00 0.00 57.07 55.84 1ajx s TYR 59 Cb -0.14 -1.68 -0.03 0.00 -0.11 0.00 0.00 41.96 40.00 1ajx s TYR 59 CO 0.04 0.05 0.35 -0.51 -1.11 0.00 0.00 175.55 174.37 1ajx s ASP 60 N -0.42 6.22 -1.39 2.29 1.01 -1.26 -1.00 116.67 122.12 1ajx s ASP 60 Ca 0.05 0.02 -0.03 0.00 0.71 0.00 0.00 52.55 53.30 1ajx s ASP 60 Cb -0.12 -1.78 0.00 0.00 1.01 0.00 0.00 42.92 42.03 1ajx s ASP 60 CO 0.02 -0.08 0.42 0.00 0.21 0.00 0.00 175.17 175.73 1ajx n GLN 61 N -1.40 -2.79 -3.72 8.23 6.02 -1.10 -4.89 117.38 117.73 1ajx n GLN 61 Ca -0.08 0.37 -0.36 0.00 -0.01 0.00 0.00 57.00 56.91 1ajx n GLN 61 Cb 0.57 -4.34 -0.07 0.00 1.02 0.00 0.00 30.24 27.42 1ajx n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1ajx s ILE 62 N -3.94 5.38 -0.09 5.09 -1.09 0.10 -4.68 121.20 121.96 1ajx s ILE 62 Ca 0.06 0.36 -0.26 0.00 -2.23 0.00 0.00 60.65 58.58 1ajx s ILE 62 Cb -0.02 -3.51 -0.03 0.00 -1.58 0.00 0.00 42.46 37.32 1ajx s ILE 62 CO 0.90 0.52 0.81 -0.22 -1.23 0.00 0.00 174.94 175.72 1ajx s LEU 63 N -0.37 4.27 -0.02 2.97 2.96 -1.26 -0.24 118.68 127.00 1ajx s LEU 63 Ca 0.15 1.28 0.00 0.00 -0.22 0.00 0.00 54.13 55.34 1ajx s LEU 63 Cb -0.13 -3.24 0.02 0.00 0.50 0.00 0.00 46.19 43.34 1ajx s LEU 63 CO 0.04 -0.26 0.02 -0.51 -1.32 0.00 0.00 176.35 174.32 1ajx s ILE 64 N 1.37 -0.03 -0.17 6.68 2.07 -0.37 -4.50 121.20 126.25 1ajx s ILE 64 Ca 0.41 0.16 -0.08 0.00 -1.41 0.00 0.00 60.65 59.73 1ajx s ILE 64 Cb -0.18 -0.08 -0.05 0.00 0.13 0.00 0.00 42.46 42.28 1ajx s ILE 64 CO 0.18 0.08 0.11 -0.70 -1.91 0.00 0.00 174.94 172.70 1ajx s GLU 65 N 0.86 3.93 -0.20 3.50 2.12 -0.63 -0.88 118.70 127.40 1ajx s GLU 65 Ca -0.07 -0.23 0.01 0.00 0.36 0.00 0.00 54.97 55.03 1ajx s GLU 65 Cb -0.11 -3.30 0.04 0.00 0.26 0.00 0.00 34.13 31.03 1ajx s GLU 65 CO -0.02 0.42 -0.11 0.42 -0.54 0.00 0.00 175.26 175.43 1ajx s ILE 66 N -0.00 1.68 -1.58 -3.70 1.01 0.53 -1.53 121.20 117.60 1ajx s ILE 66 Ca 0.09 -1.04 -0.14 0.00 0.00 0.00 0.00 60.65 59.56 1ajx s ILE 66 Cb -0.12 -1.75 0.10 0.00 0.01 0.00 0.00 42.46 40.71 1ajx s ILE 66 CO -0.00 0.17 0.85 0.00 0.00 0.00 0.00 174.94 175.96 1ajx n GLY 68 N -1.60 1.58 3.67 0.00 0.00 -1.26 -5.01 105.19 102.58 1ajx n GLY 68 Ca 0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.67 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 -3.29 3.33 -0.17 1.61 4.02 0.07 -5.06 115.29 115.79 1ajx s HIS 69 Ca 0.00 0.26 -0.24 0.00 1.02 0.00 0.00 55.06 56.10 1ajx s HIS 69 Cb 0.00 -2.27 -0.02 0.00 -1.02 0.00 0.00 32.58 29.27 1ajx s HIS 69 CO 0.00 0.09 0.78 0.15 1.02 0.00 0.00 174.74 176.78 1ajx s LYS 70 N 0.99 4.28 0.17 1.40 1.02 -1.26 0.20 119.74 126.54 1ajx s LYS 70 Ca 0.08 0.92 0.09 0.00 0.02 0.00 0.00 55.97 57.08 1ajx s LYS 70 Cb -0.13 -3.57 -0.04 0.00 -0.52 0.00 0.00 37.83 33.57 1ajx s LYS 70 CO 0.04 -0.29 -0.20 0.00 -0.92 0.00 0.00 175.35 173.99 1ajx s ALA 71 N 2.02 2.11 -0.14 5.17 0.00 -0.06 -4.95 121.76 125.91 1ajx s ALA 71 Ca 0.36 -1.50 -0.01 0.00 0.00 0.00 0.00 51.96 50.80 1ajx s ALA 71 Cb -0.16 -0.22 0.04 0.00 0.00 0.00 0.00 23.12 22.77 1ajx s ALA 71 CO 0.12 0.29 -0.01 0.42 0.00 0.00 0.00 175.76 176.58 1ajx s ILE 72 N -1.88 0.71 0.00 0.00 1.01 -1.26 -1.23 121.20 118.54 1ajx s ILE 72 Ca 0.16 -0.35 0.00 0.00 0.00 0.00 0.00 60.65 60.46 1ajx s ILE 72 Cb -0.07 -0.96 0.00 0.00 0.01 0.00 0.00 42.46 41.44 1ajx s ILE 72 CO 0.07 0.10 0.00 0.61 0.00 0.00 0.00 174.94 175.72 1ajx n GLY 73 N 5.01 1.75 3.71 6.18 0.00 0.67 -4.77 105.19 117.75 1ajx n GLY 73 Ca -0.10 -0.71 -0.42 0.00 0.00 0.00 0.00 46.02 44.80 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 -2.50 4.87 -0.02 2.61 2.01 -1.26 0.01 115.64 121.36 1ajx s THR 74 Ca 0.00 2.03 0.04 0.00 0.31 0.00 0.00 61.69 64.07 1ajx s THR 74 Cb 0.00 -4.31 -0.01 0.00 0.01 0.00 0.00 72.50 68.20 1ajx s THR 74 CO 0.00 0.14 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.23 1ajx s VAL 75 N 1.13 1.22 0.00 3.82 1.01 -0.17 -4.59 120.40 122.83 1ajx s VAL 75 Ca 0.51 -0.64 0.02 0.00 0.00 0.00 0.00 61.98 61.87 1ajx s VAL 75 Cb -0.20 -1.04 -0.04 0.00 0.00 0.00 0.00 36.38 35.10 1ajx s VAL 75 CO 0.26 0.35 -0.00 -0.76 0.00 0.00 0.00 175.10 174.95 1ajx s LEU 76 N -0.17 3.50 -0.08 3.92 1.43 0.08 -1.23 118.68 126.13 1ajx s LEU 76 Ca 0.02 -0.02 0.04 0.00 -1.03 0.00 0.00 54.13 53.14 1ajx s LEU 76 Cb -0.08 -2.01 0.00 0.00 0.03 0.00 0.00 46.19 44.13 1ajx s LEU 76 CO 0.00 0.28 -0.19 -0.69 0.23 0.00 0.00 176.35 175.98 1ajx s VAL 77 N -1.09 1.67 0.01 -1.59 1.01 -0.81 0.03 120.40 119.63 1ajx s VAL 77 Ca 0.20 -0.80 -0.14 0.00 0.00 0.00 0.00 61.98 61.23 1ajx s VAL 77 Cb -0.11 -1.46 0.05 0.00 0.00 0.00 0.00 36.38 34.86 1ajx s VAL 77 CO 0.10 0.47 0.66 0.61 0.00 0.00 0.00 175.10 176.94 1ajx n GLY 78 N 3.52 0.51 3.37 4.51 0.00 -0.69 -0.94 105.19 115.47 1ajx n GLY 78 Ca -0.20 -0.96 -0.41 0.00 0.00 0.00 0.00 46.02 44.45 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 -0.47 2.83 -4.07 1.61 -0.04 -1.26 -3.69 135.00 129.91 1ajx n PRO 79 Ca 0.02 -2.95 -0.31 0.00 -0.04 0.00 0.00 63.50 60.21 1ajx n PRO 79 Cb 0.31 -3.45 -0.07 0.00 -0.04 0.00 0.00 33.50 30.25 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 4.92 4.64 0.28 0.52 -1.32 -1.26 -4.99 115.64 118.43 1ajx s THR 80 Ca 0.54 -0.61 0.22 0.00 -1.21 0.00 0.00 61.69 60.63 1ajx s THR 80 Cb 0.06 -3.20 0.21 0.00 -1.51 0.00 0.00 72.50 68.07 1ajx s THR 80 CO 0.05 0.21 1.89 -0.65 -2.21 0.00 0.00 174.62 173.91 1ajx h PRO 81 N 3.59 0.00 -3.53 7.08 0.11 -1.97 -3.44 132.00 133.84 1ajx h PRO 81 Ca -0.47 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 65.53 1ajx h PRO 81 Cb 1.17 0.00 -0.17 0.00 0.11 0.00 0.00 31.00 32.11 1ajx h PRO 81 CO 0.65 0.24 -0.37 0.14 -0.21 0.00 0.00 178.00 178.45 1ajx s VAL 82 N -3.91 0.11 0.21 3.15 -7.23 -1.26 -5.08 120.40 106.38 1ajx s VAL 82 Ca -0.01 -0.87 -0.30 0.00 -1.81 0.00 0.00 61.98 58.99 1ajx s VAL 82 Cb 0.12 -0.92 -0.09 0.00 0.56 0.00 0.00 36.38 36.05 1ajx s VAL 82 CO 0.64 -0.48 1.30 0.20 -0.31 0.00 0.00 175.10 176.45 1ajx s ASN 83 N -2.10 6.90 -0.09 4.85 0.01 -1.26 -4.70 114.94 118.55 1ajx s ASN 83 Ca -0.05 2.41 0.01 0.00 -0.71 0.00 0.00 52.86 54.52 1ajx s ASN 83 Cb -0.01 -2.61 0.02 0.00 0.41 0.00 0.00 41.25 39.06 1ajx s ASN 83 CO -0.04 -0.51 -0.12 -0.63 -1.51 0.00 0.00 177.10 174.29 1ajx s ILE 84 N 0.01 1.20 -0.28 0.60 1.01 -0.04 -1.29 121.20 122.42 1ajx s ILE 84 Ca 0.56 -0.46 -0.13 0.00 0.00 0.00 0.00 60.65 60.62 1ajx s ILE 84 Cb -0.36 -1.13 -0.04 0.00 0.01 0.00 0.00 42.46 40.94 1ajx s ILE 84 CO 0.39 0.38 0.28 -0.63 0.00 0.00 0.00 174.94 175.36 1ajx s ILE 85 N 1.09 5.24 0.15 2.92 -1.09 -0.05 -1.56 121.20 127.91 1ajx s ILE 85 Ca -0.06 0.31 0.02 0.00 -2.23 0.00 0.00 60.65 58.69 1ajx s ILE 85 Cb -0.14 -3.63 0.02 0.00 -1.58 0.00 0.00 42.46 37.13 1ajx s ILE 85 CO -0.02 0.17 0.16 0.61 -1.23 0.00 0.00 174.94 174.64 1ajx n GLY 86 N 4.90 2.47 0.27 6.18 0.00 -1.24 -1.53 105.19 116.24 1ajx n GLY 86 Ca -0.11 -2.18 0.10 0.00 0.00 0.00 0.00 46.02 43.82 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 0.00 -0.08 1.61 3.08 -1.07 0.52 114.38 118.44 1ajx h ARG 87 Ca -0.08 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 59.95 1ajx h ARG 87 Cb 0.34 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.38 1ajx h ARG 87 CO 0.13 0.00 -0.03 -2.95 -1.07 0.00 0.00 179.97 176.04 1ajx h ASN 88 N 0.00 0.11 0.00 7.04 -1.07 -1.77 -1.74 115.58 118.14 1ajx h ASN 88 Ca 0.01 -0.01 -0.35 0.00 0.07 0.00 0.00 56.30 56.02 1ajx h ASN 88 Cb 0.04 -0.03 -0.07 0.00 -2.07 0.00 0.00 38.32 36.19 1ajx h ASN 88 CO -0.00 0.17 -2.32 0.18 0.07 0.00 0.00 177.43 175.53 1ajx n LEU 89 N -4.43 0.23 -0.22 6.14 4.77 -0.10 -4.05 117.00 119.35 1ajx n LEU 89 Ca -0.02 -0.01 0.04 0.00 -0.03 0.00 0.00 56.01 55.99 1ajx n LEU 89 Cb 0.16 0.37 0.29 0.00 -2.33 0.00 0.00 43.42 41.91 1ajx n LEU 89 CO 0.36 0.51 1.23 -0.07 -1.33 0.00 0.00 177.39 178.08 1ajx h LEU 90 N 0.00 0.79 -1.38 2.23 3.38 -0.87 -0.79 115.31 118.67 1ajx h LEU 90 Ca -0.52 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 57.38 1ajx h LEU 90 Cb 2.16 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 42.72 1ajx h LEU 90 CO 0.02 0.53 -0.30 0.71 0.09 0.00 0.00 178.44 179.50 1ajx h THR 91 N 0.91 1.22 -0.02 0.22 1.35 -1.49 -1.71 112.91 113.38 1ajx h THR 91 Ca 0.31 -1.04 -0.15 0.00 -0.55 0.00 0.00 66.41 64.98 1ajx h THR 91 Cb 0.10 1.54 -0.02 0.00 -1.73 0.00 0.00 68.15 68.04 1ajx h THR 91 CO -0.09 0.30 -0.68 1.56 -0.25 0.00 0.00 175.52 176.36 1ajx h GLN 92 N 0.02 0.09 -0.18 4.72 4.20 -1.30 -2.86 115.11 119.81 1ajx h GLN 92 Ca 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.64 1ajx h GLN 92 Cb 0.54 0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.33 1ajx h GLN 92 CO 0.04 0.73 0.00 0.44 -0.67 0.00 0.00 178.83 179.37 1ajx n ILE 93 N -3.77 0.23 -1.87 2.54 -5.35 -0.96 -4.94 119.36 105.24 1ajx n ILE 93 Ca -0.02 -0.34 -0.04 0.00 -0.27 0.00 0.00 62.75 62.08 1ajx n ILE 93 Cb 0.66 0.31 -0.01 0.00 -1.74 0.00 0.00 39.64 38.87 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 1.09 0.31 3.74 3.28 0.00 -1.06 -5.02 105.19 107.53 1ajx n GLY 94 Ca 0.15 -0.74 -0.41 0.00 0.00 0.00 0.00 46.02 45.03 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 -0.61 0.58 -0.14 0.00 -4.23 -1.26 -4.71 115.64 105.27 1ajx s THR 96 Ca 0.45 -1.97 -0.06 0.00 -1.18 0.00 0.00 61.69 58.93 1ajx s THR 96 Cb -0.26 -2.15 -0.04 0.00 1.34 0.00 0.00 72.50 71.39 1ajx s THR 96 CO 0.32 -0.44 0.07 -0.76 -0.54 0.00 0.00 174.62 173.28 1ajx s LEU 97 N -3.17 3.92 -0.05 4.79 1.43 -1.26 -5.09 118.68 119.26 1ajx s LEU 97 Ca 0.25 0.21 0.01 0.00 -1.03 0.00 0.00 54.13 53.58 1ajx s LEU 97 Cb 0.06 -1.96 0.02 0.00 0.03 0.00 0.00 46.19 44.35 1ajx s LEU 97 CO 0.04 0.30 -0.06 0.20 0.23 0.00 0.00 176.35 177.06 1ajx s ASN 98 N -0.38 1.16 0.00 2.29 0.01 -1.26 -5.29 114.94 111.48 1ajx s ASN 98 Ca 0.09 -0.17 0.00 0.00 -0.71 0.00 0.00 52.86 52.07 1ajx s ASN 98 Cb -0.12 -0.54 0.00 0.00 0.41 0.00 0.00 41.25 41.00 1ajx s ASN 98 CO 0.02 -0.04 0.00 2.22 -1.51 0.00 0.00 177.10 177.79