#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u8g s GLN 2 N 0.00 4.45 -0.27 0.54 0.74 -1.26 -5.05 119.66 118.81 1u8g s GLN 2 Ca 0.00 0.95 0.00 0.00 0.05 0.00 0.00 55.36 56.37 1u8g s GLN 2 Cb 0.00 -3.41 0.08 0.00 1.10 0.00 0.00 33.01 30.77 1u8g s GLN 2 CO 0.00 0.15 0.01 0.42 -0.55 0.00 0.00 175.29 175.32 1u8g s ILE 3 N 0.47 1.37 1.07 -2.34 1.01 -1.26 -5.14 121.20 116.38 1u8g s ILE 3 Ca 0.38 -1.38 -0.14 0.00 0.00 0.00 0.00 60.65 59.51 1u8g s ILE 3 Cb -0.19 -1.82 0.23 0.00 0.01 0.00 0.00 42.46 40.69 1u8g s ILE 3 CO 0.20 -0.35 1.10 0.42 0.00 0.00 0.00 174.94 176.31 1u8g s THR 4 N 1.42 1.88 -0.05 2.92 -4.23 -1.26 -5.03 115.64 111.29 1u8g s THR 4 Ca 0.02 0.00 0.07 0.00 -1.18 0.00 0.00 61.69 60.60 1u8g s THR 4 Cb -0.18 -2.48 0.11 0.00 1.34 0.00 0.00 72.50 71.29 1u8g s THR 4 CO -0.12 0.00 1.03 0.18 -0.54 0.00 0.00 174.62 175.18 1u8g n LEU 5 N -4.40 1.98 0.26 4.79 4.77 -1.26 -4.58 117.00 118.56 1u8g n LEU 5 Ca 0.07 -2.29 0.12 0.00 -0.03 0.00 0.00 56.01 53.88 1u8g n LEU 5 Cb 0.58 -0.16 0.70 0.00 -2.33 0.00 0.00 43.42 42.21 1u8g n LEU 5 CO 0.54 0.55 0.97 -0.50 -1.33 0.00 0.00 177.39 177.62 1u8g h TRP 6 N 0.00 0.00 -2.55 -1.77 4.06 -2.07 -3.41 115.95 110.21 1u8g h TRP 6 Ca 0.00 0.00 -0.51 0.00 2.06 0.00 0.00 58.89 60.44 1u8g h TRP 6 Cb 0.74 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 28.77 1u8g h TRP 6 CO 0.00 0.12 -0.63 -0.65 -3.56 0.00 0.00 178.44 173.73 1u8g s GLN 7 N -4.30 1.68 -0.25 0.49 -0.21 -1.26 -5.10 119.66 110.70 1u8g s GLN 7 Ca -0.03 -1.91 -0.42 0.00 0.02 0.00 0.00 55.36 53.02 1u8g s GLN 7 Cb 0.14 -1.11 -0.18 0.00 1.00 0.00 0.00 33.01 32.86 1u8g s GLN 7 CO 0.60 -0.09 1.53 0.54 -2.12 0.00 0.00 175.29 175.75 1u8g n ARG 8 N -0.71 0.61 -1.43 2.91 1.74 -1.26 -4.86 116.66 113.66 1u8g n ARG 8 Ca -0.04 0.22 -0.40 0.00 -0.77 0.00 0.00 57.85 56.86 1u8g n ARG 8 Cb 0.66 -1.81 -0.02 0.00 -1.02 0.00 0.00 32.46 30.26 1u8g n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1u8g n PRO 9 N 3.91 2.54 -3.08 5.56 -0.04 -1.26 -4.93 135.00 137.70 1u8g n PRO 9 Ca 0.26 -2.24 -0.39 0.00 -0.04 0.00 0.00 63.50 61.08 1u8g n PRO 9 Cb 0.07 -3.05 -0.05 0.00 -0.04 0.00 0.00 33.50 30.43 1u8g n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1u8g s LEU 10 N 1.45 4.43 0.17 1.53 1.43 -1.26 -1.65 118.68 124.78 1u8g s LEU 10 Ca 0.52 1.31 0.02 0.00 -1.03 0.00 0.00 54.13 54.96 1u8g s LEU 10 Cb 0.14 -3.09 -0.05 0.00 0.03 0.00 0.00 46.19 43.23 1u8g s LEU 10 CO -0.02 0.05 -0.02 0.68 0.23 0.00 0.00 176.35 177.27 1u8g s VAL 11 N -0.10 0.79 -0.17 -1.59 -7.23 0.22 -4.93 120.40 107.40 1u8g s VAL 11 Ca 0.35 -1.99 -0.16 0.00 -1.81 0.00 0.00 61.98 58.37 1u8g s VAL 11 Cb -0.19 -2.07 -0.04 0.00 0.56 0.00 0.00 36.38 34.63 1u8g s VAL 11 CO 0.20 -0.53 0.39 0.42 -0.31 0.00 0.00 175.10 175.27 1u8g s THR 12 N -3.58 5.23 0.13 5.32 -4.23 -1.26 -0.43 115.64 116.83 1u8g s THR 12 Ca 0.22 0.72 0.10 0.00 -1.18 0.00 0.00 61.69 61.56 1u8g s THR 12 Cb 0.05 -3.72 -0.04 0.00 1.34 0.00 0.00 72.50 70.13 1u8g s THR 12 CO 0.03 0.31 -0.22 0.27 -0.54 0.00 0.00 174.62 174.47 1u8g s ILE 13 N 0.88 2.55 -0.11 2.99 -4.36 0.14 -0.45 121.20 122.84 1u8g s ILE 13 Ca 0.20 -1.67 0.03 0.00 -0.26 0.00 0.00 60.65 58.95 1u8g s ILE 13 Cb -0.14 -2.16 0.01 0.00 1.25 0.00 0.00 42.46 41.41 1u8g s ILE 13 CO 0.07 0.07 -0.20 -0.75 0.24 0.00 0.00 174.94 174.37 1u8g s LYS 14 N -2.18 2.71 -0.19 0.37 2.20 -0.32 -1.25 119.74 121.08 1u8g s LYS 14 Ca 0.17 -0.75 -0.16 0.00 -0.36 0.00 0.00 55.97 54.86 1u8g s LYS 14 Cb -0.10 -2.15 0.05 0.00 -1.51 0.00 0.00 37.83 34.12 1u8g s LYS 14 CO 0.08 0.06 0.49 -1.50 -0.36 0.00 0.00 175.35 174.13 1u8g s ILE 15 N 0.64 -0.00 -1.04 5.43 2.07 -0.09 -1.10 121.20 127.11 1u8g s ILE 15 Ca -0.13 0.01 -0.02 0.00 -1.41 0.00 0.00 60.65 59.10 1u8g s ILE 15 Cb -0.16 -0.69 0.02 0.00 0.13 0.00 0.00 42.46 41.75 1u8g s ILE 15 CO 0.03 0.00 0.12 0.61 -1.91 0.00 0.00 174.94 173.80 1u8g n GLY 16 N 2.98 -0.50 3.46 1.50 0.00 -1.26 -0.96 105.19 110.41 1u8g n GLY 16 Ca -0.14 0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.90 1u8g n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1u8g n GLY 17 N -0.88 1.59 3.95 -0.02 0.00 -1.26 -5.02 105.19 103.54 1u8g n GLY 17 Ca -0.11 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.70 1u8g n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1u8g s GLN 18 N -0.11 3.37 -0.11 1.61 -0.21 -0.13 -5.08 119.66 119.00 1u8g s GLN 18 Ca 0.00 -0.80 -0.03 0.00 0.02 0.00 0.00 55.36 54.55 1u8g s GLN 18 Cb 0.00 -2.85 -0.03 0.00 1.00 0.00 0.00 33.01 31.13 1u8g s GLN 18 CO 0.00 0.43 0.00 -0.51 -2.12 0.00 0.00 175.29 173.09 1u8g s LEU 19 N -3.95 3.56 0.07 2.90 1.43 -1.26 -0.91 118.68 120.51 1u8g s LEU 19 Ca 0.34 0.10 -0.04 0.00 -1.03 0.00 0.00 54.13 53.50 1u8g s LEU 19 Cb -0.09 -1.83 -0.03 0.00 0.03 0.00 0.00 46.19 44.28 1u8g s LEU 19 CO 0.28 0.32 0.06 -0.54 0.23 0.00 0.00 176.35 176.71 1u8g s LYS 20 N -0.55 0.72 -0.05 1.70 1.02 -0.38 -5.01 119.74 117.19 1u8g s LYS 20 Ca 0.09 -1.14 -0.09 0.00 0.02 0.00 0.00 55.97 54.85 1u8g s LYS 20 Cb -0.12 0.26 -0.05 0.00 -0.52 0.00 0.00 37.83 37.41 1u8g s LYS 20 CO 0.02 -0.18 0.26 -1.21 -0.92 0.00 0.00 175.35 173.32 1u8g s GLU 21 N -3.91 3.62 0.14 1.68 2.02 -1.26 -0.69 118.70 120.31 1u8g s GLU 21 Ca 0.07 0.05 -0.08 0.00 0.02 0.00 0.00 54.97 55.03 1u8g s GLU 21 Cb 0.07 -3.16 -0.01 0.00 0.10 0.00 0.00 34.13 31.12 1u8g s GLU 21 CO -0.10 0.71 0.24 0.00 0.02 0.00 0.00 175.26 176.14 1u8g s ALA 22 N -1.12 0.04 -0.23 5.21 0.00 0.43 -4.54 121.76 121.55 1u8g s ALA 22 Ca 0.21 -0.89 -0.09 0.00 0.00 0.00 0.00 51.96 51.19 1u8g s ALA 22 Cb -0.14 0.78 -0.04 0.00 0.00 0.00 0.00 23.12 23.72 1u8g s ALA 22 CO 0.10 -0.60 0.11 -1.17 0.00 0.00 0.00 175.76 174.21 1u8g s LEU 23 N -2.95 3.84 -0.26 0.00 2.96 -0.66 -0.61 118.68 121.00 1u8g s LEU 23 Ca 0.15 0.00 -0.29 0.00 -0.22 0.00 0.00 54.13 53.77 1u8g s LEU 23 Cb 0.04 -2.02 -0.01 0.00 0.50 0.00 0.00 46.19 44.70 1u8g s LEU 23 CO -0.02 0.05 1.38 -0.76 -1.32 0.00 0.00 176.35 175.68 1u8g s LEU 24 N 1.10 3.93 -0.47 -0.68 1.43 -0.66 -0.73 118.68 122.61 1u8g s LEU 24 Ca 0.06 1.39 0.03 0.00 -1.03 0.00 0.00 54.13 54.57 1u8g s LEU 24 Cb -0.14 -3.54 0.14 0.00 0.03 0.00 0.00 46.19 42.68 1u8g s LEU 24 CO 0.04 -1.08 0.26 -0.62 0.23 0.00 0.00 176.35 175.18 1u8g s ASP 25 N 3.03 3.81 0.47 2.29 -1.08 -0.98 -4.82 116.67 119.40 1u8g s ASP 25 Ca 0.60 -2.78 0.32 0.00 -0.52 0.00 0.00 52.55 50.17 1u8g s ASP 25 Cb -0.20 -1.19 1.48 0.00 -1.46 0.00 0.00 42.92 41.55 1u8g s ASP 25 CO 0.24 -0.25 1.95 0.71 0.52 0.00 0.00 175.17 178.34 1u8g h THR 26 N 5.26 0.00 0.00 1.71 1.35 -1.93 -2.72 112.91 116.58 1u8g h THR 26 Ca -0.01 -0.26 0.00 0.00 -0.55 0.00 0.00 66.41 65.59 1u8g h THR 26 Cb 0.91 1.12 0.00 0.00 -1.73 0.00 0.00 68.15 68.45 1u8g h THR 26 CO 0.54 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.42 1u8g n GLY 27 N -0.40 -0.78 3.29 5.82 0.00 -1.26 -4.79 105.19 107.07 1u8g n GLY 27 Ca -0.00 -0.07 -0.34 0.00 0.00 0.00 0.00 46.02 45.62 1u8g n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1u8g s ALA 28 N -2.62 2.59 0.12 4.61 0.00 -1.03 -4.98 121.76 120.46 1u8g s ALA 28 Ca 0.13 -1.05 -0.13 0.00 0.00 0.00 0.00 51.96 50.91 1u8g s ALA 28 Cb 0.10 -1.33 -0.07 0.00 0.00 0.00 0.00 23.12 21.81 1u8g s ALA 28 CO 0.22 -0.08 1.43 -0.44 0.00 0.00 0.00 175.76 176.90 1u8g h ASP 29 N 7.39 0.90 -1.46 0.00 3.32 -1.87 0.78 116.42 125.49 1u8g h ASP 29 Ca -0.34 -0.49 -0.63 0.00 0.02 0.00 0.00 57.03 55.59 1u8g h ASP 29 Cb 1.18 -0.26 -0.13 0.00 0.22 0.00 0.00 39.33 40.35 1u8g h ASP 29 CO 0.58 1.21 -0.52 -1.81 -1.72 0.00 0.00 179.24 176.97 1u8g s ASP 30 N -6.75 3.61 -0.15 6.45 1.01 -1.26 -2.20 116.67 117.38 1u8g s ASP 30 Ca -0.11 -1.63 -0.03 0.00 0.71 0.00 0.00 52.55 51.49 1u8g s ASP 30 Cb 0.10 0.43 -0.02 0.00 1.01 0.00 0.00 42.92 44.43 1u8g s ASP 30 CO 0.86 -0.84 -0.06 -0.89 0.21 0.00 0.00 175.17 174.45 1u8g s THR 31 N -2.99 3.65 -0.03 -1.27 2.01 -1.26 -3.35 115.64 112.40 1u8g s THR 31 Ca 0.15 -0.45 0.01 0.00 0.31 0.00 0.00 61.69 61.71 1u8g s THR 31 Cb 0.03 -2.58 0.02 0.00 0.01 0.00 0.00 72.50 69.97 1u8g s THR 31 CO 0.08 0.50 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.79 1u8g s VAL 32 N 0.38 0.41 0.06 3.82 1.01 -0.78 -0.69 120.40 124.60 1u8g s VAL 32 Ca -0.06 -0.08 0.08 0.00 0.00 0.00 0.00 61.98 61.91 1u8g s VAL 32 Cb -0.15 -0.44 -0.03 0.00 0.00 0.00 0.00 36.38 35.77 1u8g s VAL 32 CO 0.04 0.18 -0.21 -0.76 0.00 0.00 0.00 175.10 174.35 1u8g s LEU 33 N 0.73 2.21 1.14 3.92 1.43 0.09 -0.83 118.68 127.37 1u8g s LEU 33 Ca -0.09 -0.58 -0.13 0.00 -1.03 0.00 0.00 54.13 52.30 1u8g s LEU 33 Cb -0.12 -0.94 0.26 0.00 0.03 0.00 0.00 46.19 45.42 1u8g s LEU 33 CO -0.00 0.12 0.95 -1.84 0.23 0.00 0.00 176.35 175.81 1u8g n GLU 34 N 1.58 -2.16 -1.59 1.70 0.00 -1.26 -0.68 120.64 118.23 1u8g n GLU 34 Ca -0.18 -0.60 -0.53 0.00 0.00 0.00 0.00 57.16 55.86 1u8g n GLU 34 Cb 0.53 -2.15 -0.07 0.00 0.00 0.00 0.00 31.44 29.75 1u8g n GLU 34 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1u8g n GLU 35 N -4.63 1.35 -3.80 3.44 4.71 -1.17 -4.47 120.64 116.06 1u8g n GLU 35 Ca 0.04 0.45 -0.09 0.00 -0.01 0.00 0.00 57.16 57.55 1u8g n GLU 35 Cb 0.54 -2.38 -0.04 0.00 -1.01 0.00 0.00 31.44 28.56 1u8g n GLU 35 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1u8g s MET 36 N 4.83 1.45 -0.24 3.49 0.23 -1.26 -5.05 119.30 122.75 1u8g s MET 36 Ca 1.02 -0.96 -0.13 0.00 -1.03 0.00 0.00 55.69 54.60 1u8g s MET 36 Cb -0.90 0.52 -0.05 0.00 -1.53 0.00 0.00 34.83 32.87 1u8g s MET 36 CO 0.56 -0.62 0.26 -1.12 -2.03 0.00 0.00 175.02 172.07 1u8g s SER 37 N -2.91 6.20 0.02 -1.18 0.01 -1.26 -5.03 113.70 109.56 1u8g s SER 37 Ca 0.12 0.22 -0.08 0.00 1.31 0.00 0.00 55.95 57.53 1u8g s SER 37 Cb -0.01 -2.15 0.00 0.00 0.21 0.00 0.00 66.02 64.06 1u8g s SER 37 CO 0.00 -0.02 0.15 -0.76 0.41 0.00 0.00 173.24 173.02 1u8g s LEU 38 N 1.37 1.54 0.00 2.44 1.43 -1.26 -4.89 118.68 119.31 1u8g s LEU 38 Ca 0.11 -0.29 -0.05 0.00 -1.03 0.00 0.00 54.13 52.87 1u8g s LEU 38 Cb -0.14 0.74 0.16 0.00 0.03 0.00 0.00 46.19 46.97 1u8g s LEU 38 CO 0.07 -0.44 1.03 -0.81 0.23 0.00 0.00 176.35 176.43 1u8g n PRO 39 N 1.16 -0.42 0.00 1.29 -0.04 -1.26 -5.00 135.00 130.72 1u8g n PRO 39 Ca -0.21 -2.34 0.00 0.00 -0.04 0.00 0.00 63.50 60.91 1u8g n PRO 39 Cb 0.57 -0.82 0.00 0.00 -0.04 0.00 0.00 33.50 33.20 1u8g n PRO 39 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1u8g n GLY 40 N -2.43 -1.52 3.78 0.55 0.00 -1.26 -4.96 105.19 99.34 1u8g n GLY 40 Ca 0.15 -1.53 -0.30 0.00 0.00 0.00 0.00 46.02 44.34 1u8g n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1u8g s ARG 41 N -1.43 1.93 -0.24 1.61 1.04 -1.26 -5.12 118.95 115.48 1u8g s ARG 41 Ca 0.00 0.74 -0.21 0.00 -1.04 0.00 0.00 55.73 55.22 1u8g s ARG 41 Cb 0.00 -1.89 0.06 0.00 -2.04 0.00 0.00 34.95 31.08 1u8g s ARG 41 CO 0.00 -1.76 0.64 1.67 -0.04 0.00 0.00 175.30 175.81 1u8g s TRP 42 N -3.07 -0.73 0.08 5.89 1.48 -1.26 -4.57 118.94 116.75 1u8g s TRP 42 Ca 0.61 1.74 -0.11 0.00 -1.06 0.00 0.00 56.10 57.29 1u8g s TRP 42 Cb -0.15 0.28 -0.06 0.00 -1.16 0.00 0.00 33.47 32.37 1u8g s TRP 42 CO 0.55 -0.36 0.43 0.15 -4.06 0.00 0.00 176.95 173.66 1u8g s LYS 43 N 0.50 3.81 0.81 3.25 3.01 -1.05 -4.82 119.74 125.25 1u8g s LYS 43 Ca -0.01 0.25 -0.12 0.00 -1.01 0.00 0.00 55.97 55.08 1u8g s LYS 43 Cb -0.05 -3.00 0.08 0.00 -1.01 0.00 0.00 37.83 33.85 1u8g s LYS 43 CO -0.02 0.56 1.13 -1.25 0.51 0.00 0.00 175.35 176.28 1u8g s PRO 44 N -1.85 1.98 -0.25 -1.68 0.04 -1.26 -1.37 135.00 130.61 1u8g s PRO 44 Ca 0.33 0.37 -0.31 0.00 0.04 0.00 0.00 61.00 61.43 1u8g s PRO 44 Cb -0.14 -1.93 0.17 0.00 0.04 0.00 0.00 34.50 32.64 1u8g s PRO 44 CO 0.18 -1.64 1.28 0.21 0.04 0.00 0.00 177.00 177.07 1u8g s LYS 45 N -5.34 0.18 0.00 4.56 2.20 -0.91 -4.84 119.74 115.59 1u8g s LYS 45 Ca 0.61 0.01 0.06 0.00 -0.36 0.00 0.00 55.97 56.29 1u8g s LYS 45 Cb -0.13 0.08 -0.02 0.00 -1.51 0.00 0.00 37.83 36.26 1u8g s LYS 45 CO 0.52 -0.06 -0.18 -1.64 -0.36 0.00 0.00 175.35 173.63 1u8g s MET 46 N -1.35 1.39 0.17 4.03 -1.94 -1.26 -0.48 119.30 119.86 1u8g s MET 46 Ca 0.08 -0.71 0.07 0.00 -1.71 0.00 0.00 55.69 53.42 1u8g s MET 46 Cb -0.01 -1.38 -0.04 0.00 2.01 0.00 0.00 34.83 35.40 1u8g s MET 46 CO -0.05 0.37 -0.15 0.96 -0.01 0.00 0.00 175.02 176.14 1u8g s ILE 47 N -0.53 1.61 0.17 2.53 -4.36 -0.79 -4.97 121.20 114.86 1u8g s ILE 47 Ca 0.07 -2.03 0.10 0.00 -0.26 0.00 0.00 60.65 58.53 1u8g s ILE 47 Cb -0.07 -1.88 -0.04 0.00 1.25 0.00 0.00 42.46 41.72 1u8g s ILE 47 CO -0.00 -0.51 -0.22 -0.83 0.24 0.00 0.00 174.94 173.61 1u8g s GLY 48 N -2.98 1.56 0.00 6.27 0.00 -1.26 -1.48 107.32 109.42 1u8g s GLY 48 Ca 0.18 -1.54 0.00 0.00 0.00 0.00 0.00 44.72 43.35 1u8g s GLY 48 CO 0.05 -1.57 0.00 0.61 0.00 0.00 0.00 173.10 172.19 1u8g n GLY 49 N 0.40 5.53 0.00 0.20 0.00 0.88 -4.97 105.19 107.23 1u8g n GLY 49 Ca -0.14 -0.84 0.00 0.00 0.00 0.00 0.00 46.02 45.04 1u8g n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1u8g n ILE 50 N 0.00 0.00 0.71 -0.61 5.41 -1.26 -2.70 119.36 120.91 1u8g n ILE 50 Ca 0.00 0.99 0.06 0.00 1.00 0.00 0.00 62.75 64.81 1u8g n ILE 50 Cb 0.00 -1.49 0.35 0.00 -0.71 0.00 0.00 39.64 37.79 1u8g n ILE 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1u8g n GLY 51 N -0.99 -0.47 0.00 7.39 0.00 -1.26 -4.97 105.19 104.89 1u8g n GLY 51 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 46.02 45.95 1u8g n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1u8g n GLY 52 N -0.24 0.41 3.30 -0.02 0.00 -1.10 -5.12 105.19 102.43 1u8g n GLY 52 Ca 0.08 -1.24 -0.20 0.00 0.00 0.00 0.00 46.02 44.66 1u8g n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1u8g s PHE 53 N -0.84 1.67 0.11 1.61 0.40 -1.26 -0.08 117.98 119.59 1u8g s PHE 53 Ca 0.00 -0.52 0.05 0.00 -0.60 0.00 0.00 56.93 55.87 1u8g s PHE 53 Cb 0.00 -0.83 -0.04 0.00 0.51 0.00 0.00 43.02 42.66 1u8g s PHE 53 CO 0.00 0.27 -0.13 0.96 0.70 0.00 0.00 175.22 177.02 1u8g s ILE 54 N -2.23 1.24 0.01 0.64 -4.36 -0.55 -4.99 121.20 110.97 1u8g s ILE 54 Ca 0.15 -1.69 -0.24 0.00 -0.26 0.00 0.00 60.65 58.61 1u8g s ILE 54 Cb -0.05 -1.48 -0.05 0.00 1.25 0.00 0.00 42.46 42.14 1u8g s ILE 54 CO 0.05 -0.44 0.72 -1.59 0.24 0.00 0.00 174.94 173.92 1u8g s LYS 55 N -2.67 4.45 0.11 0.37 0.00 -1.26 -1.89 119.74 118.85 1u8g s LYS 55 Ca 0.08 0.96 0.03 0.00 0.00 0.00 0.00 55.97 57.03 1u8g s LYS 55 Cb -0.05 -3.38 -0.04 0.00 0.00 0.00 0.00 37.83 34.36 1u8g s LYS 55 CO 0.02 0.25 -0.08 0.14 0.00 0.00 0.00 175.35 175.69 1u8g s VAL 56 N 0.11 0.85 0.01 1.79 -7.23 0.37 -4.40 120.40 111.90 1u8g s VAL 56 Ca 0.37 -1.95 -0.10 0.00 -1.81 0.00 0.00 61.98 58.49 1u8g s VAL 56 Cb -0.19 -1.70 -0.05 0.00 0.56 0.00 0.00 36.38 34.99 1u8g s VAL 56 CO 0.21 -0.81 0.32 -0.13 -0.31 0.00 0.00 175.10 174.38 1u8g s ARG 57 N -3.73 3.70 -0.26 4.82 0.52 -0.28 -2.15 118.95 121.58 1u8g s ARG 57 Ca 0.13 0.12 -0.02 0.00 -0.52 0.00 0.00 55.73 55.44 1u8g s ARG 57 Cb 0.04 -3.11 0.03 0.00 0.52 0.00 0.00 34.95 32.42 1u8g s ARG 57 CO -0.03 0.66 -0.04 -1.14 0.02 0.00 0.00 175.30 174.77 1u8g s GLN 58 N -1.50 2.82 -0.14 3.54 0.74 -0.47 0.33 119.66 124.99 1u8g s GLN 58 Ca 0.26 -0.99 -0.05 0.00 0.05 0.00 0.00 55.36 54.63 1u8g s GLN 58 Cb -0.14 -3.06 -0.04 0.00 1.10 0.00 0.00 33.01 30.87 1u8g s GLN 58 CO 0.14 -0.43 0.03 0.71 -0.55 0.00 0.00 175.29 175.19 1u8g s TYR 59 N 1.34 3.21 0.19 1.67 1.51 -0.39 -2.53 117.35 122.36 1u8g s TYR 59 Ca -0.00 0.09 -0.05 0.00 -1.01 0.00 0.00 57.07 56.10 1u8g s TYR 59 Cb -0.17 -1.94 -0.05 0.00 -0.11 0.00 0.00 41.96 39.68 1u8g s TYR 59 CO -0.03 0.29 0.44 -0.51 -1.11 0.00 0.00 175.55 174.62 1u8g s ASP 60 N -0.21 6.48 -1.21 2.29 1.01 -1.26 -0.79 116.67 122.98 1u8g s ASP 60 Ca 0.06 0.63 -0.11 0.00 0.71 0.00 0.00 52.55 53.84 1u8g s ASP 60 Cb -0.12 -2.11 -0.01 0.00 1.01 0.00 0.00 42.92 41.69 1u8g s ASP 60 CO 0.02 -0.03 0.73 0.00 0.21 0.00 0.00 175.17 176.09 1u8g n GLN 61 N -0.28 -2.62 -4.06 8.23 6.02 -1.14 -4.86 117.38 118.66 1u8g n GLN 61 Ca -0.02 0.54 -0.36 0.00 -0.01 0.00 0.00 57.00 57.15 1u8g n GLN 61 Cb 0.53 -4.66 -0.07 0.00 1.02 0.00 0.00 30.24 27.05 1u8g n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1u8g s ILE 62 N -3.58 5.05 0.13 5.09 -1.09 -0.20 -4.75 121.20 121.83 1u8g s ILE 62 Ca 0.28 0.03 -0.18 0.00 -2.23 0.00 0.00 60.65 58.55 1u8g s ILE 62 Cb -0.09 -3.18 -0.07 0.00 -1.58 0.00 0.00 42.46 37.54 1u8g s ILE 62 CO 0.84 0.60 0.61 -0.22 -1.23 0.00 0.00 174.94 175.54 1u8g s LEU 63 N -0.89 4.45 -0.10 2.97 0.20 -1.26 -0.97 118.68 123.08 1u8g s LEU 63 Ca 0.14 1.27 -0.11 0.00 0.69 0.00 0.00 54.13 56.11 1u8g s LEU 63 Cb -0.12 -3.14 0.03 0.00 -0.43 0.00 0.00 46.19 42.53 1u8g s LEU 63 CO 0.03 0.18 0.31 -0.51 -0.29 0.00 0.00 176.35 176.07 1u8g s ILE 64 N -1.28 0.01 -0.22 6.68 2.07 0.36 -4.44 121.20 124.38 1u8g s ILE 64 Ca 0.34 -0.06 -0.03 0.00 -1.41 0.00 0.00 60.65 59.49 1u8g s ILE 64 Cb -0.18 -0.45 -0.00 0.00 0.13 0.00 0.00 42.46 41.95 1u8g s ILE 64 CO 0.20 -0.03 -0.05 -0.70 -1.91 0.00 0.00 174.94 172.45 1u8g s GLU 65 N -0.00 3.29 -0.25 3.50 2.12 -0.26 -0.51 118.70 126.58 1u8g s GLU 65 Ca -0.02 -0.68 -0.00 0.00 0.36 0.00 0.00 54.97 54.63 1u8g s GLU 65 Cb -0.03 -2.99 0.04 0.00 0.26 0.00 0.00 34.13 31.41 1u8g s GLU 65 CO 0.01 -0.23 -0.09 0.42 -0.54 0.00 0.00 175.26 174.83 1u8g s ILE 66 N 1.45 2.61 -1.43 -3.70 1.01 0.16 -1.18 121.20 120.13 1u8g s ILE 66 Ca 0.05 -1.19 -0.15 0.00 0.00 0.00 0.00 60.65 59.37 1u8g s ILE 66 Cb -0.14 -2.36 0.13 0.00 0.01 0.00 0.00 42.46 40.10 1u8g s ILE 66 CO -0.04 0.17 0.57 0.00 0.00 0.00 0.00 174.94 175.64 1u8g n GLY 68 N -1.16 0.43 3.49 0.00 0.00 -1.26 -5.04 105.19 101.65 1u8g n GLY 68 Ca 0.05 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.75 1u8g n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1u8g s HIS 69 N -1.94 2.68 0.06 1.61 3.76 -1.08 -5.10 115.29 115.28 1u8g s HIS 69 Ca 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 55.06 54.74 1u8g s HIS 69 Cb 0.00 -1.56 -0.04 0.00 1.11 0.00 0.00 32.58 32.09 1u8g s HIS 69 CO 0.00 0.24 0.20 0.15 -0.85 0.00 0.00 174.74 174.48 1u8g s LYS 70 N -1.12 3.38 -0.02 1.40 1.02 -1.26 -0.66 119.74 122.48 1u8g s LYS 70 Ca 0.14 -0.46 -0.12 0.00 0.02 0.00 0.00 55.97 55.55 1u8g s LYS 70 Cb -0.11 -3.01 0.02 0.00 -0.52 0.00 0.00 37.83 34.21 1u8g s LYS 70 CO 0.04 0.61 0.25 0.00 -0.92 0.00 0.00 175.35 175.32 1u8g s ALA 71 N -1.49 -0.63 -0.03 5.17 0.00 0.33 -4.78 121.76 120.33 1u8g s ALA 71 Ca 0.34 0.23 0.05 0.00 0.00 0.00 0.00 51.96 52.58 1u8g s ALA 71 Cb -0.13 0.03 -0.01 0.00 0.00 0.00 0.00 23.12 23.01 1u8g s ALA 71 CO 0.27 -0.23 -0.17 0.42 0.00 0.00 0.00 175.76 176.05 1u8g s ILE 72 N -1.18 1.41 -0.85 0.00 1.01 -1.26 -0.49 121.20 119.85 1u8g s ILE 72 Ca -0.12 -0.74 0.00 0.00 0.00 0.00 0.00 60.65 59.79 1u8g s ILE 72 Cb -0.06 -1.19 0.00 0.00 0.01 0.00 0.00 42.46 41.22 1u8g s ILE 72 CO 0.03 0.40 0.00 0.61 0.00 0.00 0.00 174.94 175.98 1u8g n GLY 73 N 2.85 -1.00 3.79 6.18 0.00 -0.14 -4.88 105.19 111.99 1u8g n GLY 73 Ca -0.16 -0.80 -0.36 0.00 0.00 0.00 0.00 46.02 44.70 1u8g n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1u8g s THR 74 N -3.00 3.87 -0.01 2.61 2.01 -1.26 -1.04 115.64 118.82 1u8g s THR 74 Ca 0.00 1.41 -0.00 0.00 0.31 0.00 0.00 61.69 63.40 1u8g s THR 74 Cb 0.00 -3.71 0.01 0.00 0.01 0.00 0.00 72.50 68.81 1u8g s THR 74 CO 0.00 -0.02 0.02 -0.69 -0.69 0.00 0.00 174.62 173.24 1u8g s VAL 75 N -1.72 -0.02 -0.00 3.82 1.01 0.03 -4.45 120.40 119.06 1u8g s VAL 75 Ca 0.57 0.09 0.02 0.00 0.00 0.00 0.00 61.98 62.66 1u8g s VAL 75 Cb -0.20 -0.05 -0.04 0.00 0.00 0.00 0.00 36.38 36.10 1u8g s VAL 75 CO 0.25 0.04 -0.02 -0.76 0.00 0.00 0.00 175.10 174.60 1u8g s LEU 76 N 0.45 3.39 -0.07 3.92 1.43 0.13 -1.26 118.68 126.67 1u8g s LEU 76 Ca -0.04 -0.05 0.04 0.00 -1.03 0.00 0.00 54.13 53.05 1u8g s LEU 76 Cb -0.05 -1.94 -0.00 0.00 0.03 0.00 0.00 46.19 44.23 1u8g s LEU 76 CO -0.01 0.28 -0.21 -0.69 0.23 0.00 0.00 176.35 175.95 1u8g s VAL 77 N -1.05 1.74 0.00 -1.59 1.01 0.15 -0.74 120.40 119.93 1u8g s VAL 77 Ca 0.19 -0.86 0.00 0.00 0.00 0.00 0.00 61.98 61.30 1u8g s VAL 77 Cb -0.11 -1.50 0.00 0.00 0.00 0.00 0.00 36.38 34.76 1u8g s VAL 77 CO 0.09 0.49 0.00 0.61 0.00 0.00 0.00 175.10 176.29 1u8g n GLY 78 N 3.32 0.66 1.95 4.51 0.00 0.14 -1.12 105.19 114.65 1u8g n GLY 78 Ca -0.19 -0.76 -0.10 0.00 0.00 0.00 0.00 46.02 44.97 1u8g n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1u8g n PRO 79 N 0.00 1.80 -2.98 1.61 -0.04 -1.26 -3.05 135.00 131.08 1u8g n PRO 79 Ca 0.00 -0.83 -0.38 0.00 -0.04 0.00 0.00 63.50 62.24 1u8g n PRO 79 Cb 0.00 -1.85 -0.06 0.00 -0.04 0.00 0.00 33.50 31.55 1u8g n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1u8g s THR 80 N 0.93 4.38 0.18 0.52 -1.32 -1.26 -4.94 115.64 114.13 1u8g s THR 80 Ca 0.56 1.64 0.35 0.00 -1.21 0.00 0.00 61.69 63.03 1u8g s THR 80 Cb 0.27 -4.07 0.40 0.00 -1.51 0.00 0.00 72.50 67.58 1u8g s THR 80 CO 0.00 0.42 2.05 1.55 -2.21 0.00 0.00 174.62 176.42 1u8g h PRO 81 N 4.00 0.00 -3.38 7.08 0.13 -1.99 -3.43 132.00 134.42 1u8g h PRO 81 Ca -0.47 0.00 -0.16 0.00 -0.87 0.00 0.00 66.00 64.50 1u8g h PRO 81 Cb 1.20 0.00 -0.23 0.00 0.13 0.00 0.00 31.00 32.10 1u8g h PRO 81 CO 0.66 0.00 -0.47 0.08 -0.23 0.00 0.00 178.00 178.03 1u8g s VAL 82 N -3.74 0.05 0.21 1.56 1.01 -1.26 -5.10 120.40 113.13 1u8g s VAL 82 Ca 0.00 -0.40 -0.30 0.00 0.00 0.00 0.00 61.98 61.28 1u8g s VAL 82 Cb 0.10 -0.39 -0.08 0.00 0.00 0.00 0.00 36.38 36.01 1u8g s VAL 82 CO 0.51 -0.22 1.08 0.20 0.00 0.00 0.00 175.10 176.68 1u8g s ASN 83 N -0.79 7.30 -0.05 3.32 0.02 -1.26 -4.67 114.94 118.81 1u8g s ASN 83 Ca -0.09 2.13 0.02 0.00 -1.02 0.00 0.00 52.86 53.89 1u8g s ASN 83 Cb -0.05 -2.61 0.02 0.00 0.02 0.00 0.00 41.25 38.63 1u8g s ASN 83 CO 0.01 -0.16 -0.07 0.27 0.02 0.00 0.00 177.10 177.17 1u8g s ILE 84 N -0.58 0.72 -0.34 0.60 -4.36 -0.01 -1.65 121.20 115.57 1u8g s ILE 84 Ca 0.47 -0.24 -0.13 0.00 -0.26 0.00 0.00 60.65 60.49 1u8g s ILE 84 Cb -0.30 -0.70 -0.02 0.00 1.25 0.00 0.00 42.46 42.70 1u8g s ILE 84 CO 0.36 0.26 0.25 -0.63 0.24 0.00 0.00 174.94 175.43 1u8g s ILE 85 N 0.75 5.27 0.45 8.37 -1.09 0.09 -1.87 121.20 133.17 1u8g s ILE 85 Ca -0.12 -0.18 -0.02 0.00 -2.23 0.00 0.00 60.65 58.10 1u8g s ILE 85 Cb -0.14 -3.73 0.09 0.00 -1.58 0.00 0.00 42.46 37.10 1u8g s ILE 85 CO 0.01 -0.02 0.61 0.61 -1.23 0.00 0.00 174.94 174.93 1u8g n GLY 86 N 5.09 0.35 0.22 6.18 0.00 -1.21 -2.31 105.19 113.50 1u8g n GLY 86 Ca -0.12 -1.95 0.02 0.00 0.00 0.00 0.00 46.02 43.97 1u8g n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1u8g h ARG 87 N 0.00 0.14 -0.41 1.61 3.08 -0.72 -2.30 114.38 115.78 1u8g h ARG 87 Ca -0.20 -0.04 0.12 0.00 0.07 0.00 0.00 59.98 59.93 1u8g h ARG 87 Cb 0.70 -0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.72 1u8g h ARG 87 CO 0.20 0.38 0.31 -2.95 -1.07 0.00 0.00 179.97 176.84 1u8g h ASN 88 N 0.13 0.00 0.00 7.04 -1.07 -1.70 -0.57 115.58 119.40 1u8g h ASN 88 Ca 0.02 0.00 -0.26 0.00 0.07 0.00 0.00 56.30 56.13 1u8g h ASN 88 Cb 0.50 0.00 -0.05 0.00 -2.07 0.00 0.00 38.32 36.71 1u8g h ASN 88 CO 0.04 0.00 -1.98 0.18 0.07 0.00 0.00 177.43 175.74 1u8g n LEU 89 N -4.33 1.13 -0.33 6.14 4.77 -1.12 -4.38 117.00 118.88 1u8g n LEU 89 Ca 0.07 -0.04 0.09 0.00 -0.03 0.00 0.00 56.01 56.10 1u8g n LEU 89 Cb 0.50 -0.02 0.29 0.00 -2.33 0.00 0.00 43.42 41.86 1u8g n LEU 89 CO 0.35 0.52 1.23 -0.07 -1.33 0.00 0.00 177.39 178.09 1u8g h LEU 90 N 0.00 0.83 -0.99 2.23 3.38 -1.04 -2.15 115.31 117.57 1u8g h LEU 90 Ca -0.39 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 57.62 1u8g h LEU 90 Cb 1.77 -0.11 -0.04 0.00 0.09 0.00 0.00 40.66 42.36 1u8g h LEU 90 CO -0.01 0.42 0.51 0.71 0.09 0.00 0.00 178.44 180.16 1u8g h THR 91 N 0.88 1.25 0.00 0.22 1.35 -1.32 0.90 112.91 116.18 1u8g h THR 91 Ca 0.49 -0.57 -0.03 0.00 -0.55 0.00 0.00 66.41 65.75 1u8g h THR 91 Cb 0.60 0.02 -0.00 0.00 -1.73 0.00 0.00 68.15 67.04 1u8g h THR 91 CO -0.25 0.27 -0.13 1.56 -0.25 0.00 0.00 175.52 176.71 1u8g h GLN 92 N 1.23 0.00 -0.57 4.72 4.20 -1.60 -1.30 115.11 121.80 1u8g h GLN 92 Ca 0.32 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.03 1u8g h GLN 92 Cb -0.02 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.76 1u8g h GLN 92 CO -0.06 0.13 0.00 0.44 -0.67 0.00 0.00 178.83 178.68 1u8g n ILE 93 N -3.43 0.75 -2.22 2.54 -5.35 -1.09 -4.93 119.36 105.62 1u8g n ILE 93 Ca -0.01 -0.84 -0.01 0.00 -0.27 0.00 0.00 62.75 61.62 1u8g n ILE 93 Cb 0.30 0.66 0.00 0.00 -1.74 0.00 0.00 39.64 38.86 1u8g n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1u8g n GLY 94 N 1.56 0.54 3.69 3.28 0.00 -0.49 -5.00 105.19 108.78 1u8g n GLY 94 Ca 0.22 -0.77 -0.40 0.00 0.00 0.00 0.00 46.02 45.07 1u8g n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1u8g s THR 96 N 1.41 1.71 -0.07 0.00 -4.23 -1.26 -4.74 115.64 108.46 1u8g s THR 96 Ca 0.35 -1.76 -0.10 0.00 -1.18 0.00 0.00 61.69 59.00 1u8g s THR 96 Cb -0.17 -1.70 -0.05 0.00 1.34 0.00 0.00 72.50 71.93 1u8g s THR 96 CO 0.15 -0.24 0.25 -0.76 -0.54 0.00 0.00 174.62 173.47 1u8g s LEU 97 N -2.37 4.42 -0.03 4.79 1.43 -1.26 -5.07 118.68 120.60 1u8g s LEU 97 Ca 0.11 0.67 -0.00 0.00 -1.03 0.00 0.00 54.13 53.88 1u8g s LEU 97 Cb -0.07 -2.28 0.03 0.00 0.03 0.00 0.00 46.19 43.90 1u8g s LEU 97 CO 0.05 0.38 0.02 0.20 0.23 0.00 0.00 176.35 177.23 1u8g s ASN 98 N -1.05 0.37 0.00 2.29 0.02 -1.26 -5.29 114.94 110.02 1u8g s ASN 98 Ca 0.18 0.02 0.00 0.00 -1.02 0.00 0.00 52.86 52.05 1u8g s ASN 98 Cb -0.14 -0.13 0.00 0.00 0.02 0.00 0.00 41.25 41.00 1u8g s ASN 98 CO 0.08 -0.14 0.00 2.22 0.02 0.00 0.00 177.10 179.28