#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a8g s GLN 2 N 0.00 3.97 -0.23 -0.52 0.74 -1.26 -5.08 119.66 117.28 1a8g s GLN 2 Ca 0.00 -0.21 -0.07 0.00 0.05 0.00 0.00 55.36 55.13 1a8g s GLN 2 Cb 0.00 -3.66 -0.03 0.00 1.10 0.00 0.00 33.01 30.42 1a8g s GLN 2 CO 0.00 -0.21 0.05 0.42 -0.55 0.00 0.00 175.29 175.00 1a8g s ILE 3 N 1.85 4.25 0.25 -2.34 1.01 -1.26 -5.11 121.20 119.86 1a8g s ILE 3 Ca 0.09 -0.20 -0.02 0.00 0.00 0.00 0.00 60.65 60.52 1a8g s ILE 3 Cb -0.16 -2.96 -0.04 0.00 0.01 0.00 0.00 42.46 39.30 1a8g s ILE 3 CO 0.11 0.37 0.47 0.42 0.00 0.00 0.00 174.94 176.31 1a8g s THR 4 N 1.36 5.13 -0.34 2.92 -4.23 -1.26 -5.03 115.64 114.19 1a8g s THR 4 Ca 0.05 -0.25 0.08 0.00 -1.18 0.00 0.00 61.69 60.39 1a8g s THR 4 Cb -0.15 -3.75 0.61 0.00 1.34 0.00 0.00 72.50 70.55 1a8g s THR 4 CO 0.03 -0.28 1.68 0.18 -0.54 0.00 0.00 174.62 175.69 1a8g n LEU 5 N -0.93 5.38 0.27 4.79 4.77 -1.26 -4.44 117.00 125.58 1a8g n LEU 5 Ca -0.04 -3.54 0.13 0.00 -0.03 0.00 0.00 56.01 52.53 1a8g n LEU 5 Cb 0.54 -0.72 0.77 0.00 -2.33 0.00 0.00 43.42 41.69 1a8g n LEU 5 CO 0.48 1.05 1.01 -0.50 -1.33 0.00 0.00 177.39 178.10 1a8g h TRP 6 N 1.41 0.00 -3.52 -1.77 4.06 -2.06 -3.43 115.95 110.63 1a8g h TRP 6 Ca 0.35 0.00 -0.41 0.00 2.06 0.00 0.00 58.89 60.89 1a8g h TRP 6 Cb 2.19 0.00 -0.18 0.00 -1.00 0.00 0.00 29.16 30.17 1a8g h TRP 6 CO 1.23 0.09 -0.75 -0.65 -3.56 0.00 0.00 178.44 174.79 1a8g s GLN 7 N -4.30 1.05 0.12 0.49 -0.21 -1.26 -5.11 119.66 110.43 1a8g s GLN 7 Ca -0.03 -1.28 -0.35 0.00 0.02 0.00 0.00 55.36 53.72 1a8g s GLN 7 Cb 0.14 -0.90 -0.16 0.00 1.00 0.00 0.00 33.01 33.09 1a8g s GLN 7 CO 0.58 0.17 1.30 0.54 -2.12 0.00 0.00 175.29 175.75 1a8g n ARG 8 N 0.42 1.23 -1.94 2.91 1.74 -1.26 -4.84 116.66 114.92 1a8g n ARG 8 Ca -0.15 0.44 -0.34 0.00 -0.77 0.00 0.00 57.85 57.03 1a8g n ARG 8 Cb 0.57 -2.04 -0.05 0.00 -1.02 0.00 0.00 32.46 29.92 1a8g n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1a8g n PRO 9 N 2.31 1.89 -3.44 5.56 -0.04 -1.26 -4.96 135.00 135.06 1a8g n PRO 9 Ca 0.17 -2.47 -0.29 0.00 -0.04 0.00 0.00 63.50 60.87 1a8g n PRO 9 Cb 0.22 -3.50 -0.03 0.00 -0.04 0.00 0.00 33.50 30.14 1a8g n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1a8g s LEU 10 N 7.51 4.11 -0.03 1.53 1.43 -1.26 -1.52 118.68 130.46 1a8g s LEU 10 Ca 0.63 0.65 -0.13 0.00 -1.03 0.00 0.00 54.13 54.25 1a8g s LEU 10 Cb 0.04 -3.45 0.02 0.00 0.03 0.00 0.00 46.19 42.83 1a8g s LEU 10 CO 0.11 -0.14 0.29 0.54 0.23 0.00 0.00 176.35 177.38 1a8g s VAL 11 N -2.00 0.05 0.07 -1.59 0.11 0.68 -4.95 120.40 112.76 1a8g s VAL 11 Ca 0.43 -0.42 -0.30 0.00 -2.93 0.00 0.00 61.98 58.76 1a8g s VAL 11 Cb -0.11 -0.56 -0.05 0.00 -1.53 0.00 0.00 36.38 34.13 1a8g s VAL 11 CO 0.29 -0.23 0.95 -0.89 -3.33 0.00 0.00 175.10 171.89 1a8g s THR 12 N -1.09 4.64 0.26 5.04 2.01 -1.26 -0.33 115.64 124.92 1a8g s THR 12 Ca -0.11 2.03 0.09 0.00 0.31 0.00 0.00 61.69 64.01 1a8g s THR 12 Cb -0.05 -4.31 -0.05 0.00 0.01 0.00 0.00 72.50 68.10 1a8g s THR 12 CO 0.03 0.27 -0.14 0.27 -0.69 0.00 0.00 174.62 174.36 1a8g s ILE 13 N 0.33 2.07 -0.08 1.82 -4.36 -0.60 -1.92 121.20 118.47 1a8g s ILE 13 Ca 0.48 -2.27 -0.02 0.00 -0.26 0.00 0.00 60.65 58.58 1a8g s ILE 13 Cb -0.22 -2.29 0.03 0.00 1.25 0.00 0.00 42.46 41.23 1a8g s ILE 13 CO 0.29 -0.42 0.02 -0.75 0.24 0.00 0.00 174.94 174.31 1a8g s LYS 14 N -3.60 0.48 -0.02 0.37 2.20 -1.19 -0.99 119.74 116.99 1a8g s LYS 14 Ca 0.28 0.10 0.01 0.00 -0.36 0.00 0.00 55.97 55.99 1a8g s LYS 14 Cb -0.01 -1.03 0.02 0.00 -1.51 0.00 0.00 37.83 35.29 1a8g s LYS 14 CO 0.12 -0.35 -0.01 0.42 -0.36 0.00 0.00 175.35 175.16 1a8g s ILE 15 N 2.00 0.22 -1.40 5.43 1.09 0.31 -1.45 121.20 127.40 1a8g s ILE 15 Ca 0.04 -0.01 -0.06 0.00 -1.10 0.00 0.00 60.65 59.52 1a8g s ILE 15 Cb -0.13 -0.26 0.04 0.00 -1.06 0.00 0.00 42.46 41.05 1a8g s ILE 15 CO -0.05 0.12 0.85 0.61 -0.10 0.00 0.00 174.94 176.36 1a8g n GLY 16 N 3.69 -0.39 3.12 6.18 0.00 -1.26 -0.49 105.19 116.04 1a8g n GLY 16 Ca -0.21 0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.97 1a8g n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a8g n GLY 17 N -1.64 0.56 3.39 -0.02 0.00 -1.26 -4.95 105.19 101.27 1a8g n GLY 17 Ca -0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.55 1a8g n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a8g s GLN 18 N -0.45 2.92 -0.28 1.61 -0.21 0.35 -5.10 119.66 118.51 1a8g s GLN 18 Ca 0.00 -0.73 -0.22 0.00 0.02 0.00 0.00 55.36 54.43 1a8g s GLN 18 Cb 0.00 -2.45 -0.01 0.00 1.00 0.00 0.00 33.01 31.55 1a8g s GLN 18 CO 0.00 0.39 0.72 -0.51 -2.12 0.00 0.00 175.29 173.77 1a8g s LEU 19 N -0.13 4.09 0.32 2.90 1.02 -1.26 -0.53 118.68 125.09 1a8g s LEU 19 Ca -0.02 0.70 0.04 0.00 0.02 0.00 0.00 54.13 54.87 1a8g s LEU 19 Cb -0.14 -2.98 -0.06 0.00 0.02 0.00 0.00 46.19 43.03 1a8g s LEU 19 CO 0.04 -0.50 0.04 -0.75 0.02 0.00 0.00 176.35 175.20 1a8g s LYS 20 N 2.73 1.64 -0.11 1.70 2.47 -0.16 -5.01 119.74 123.00 1a8g s LYS 20 Ca 0.30 -1.90 0.02 0.00 -1.56 0.00 0.00 55.97 52.82 1a8g s LYS 20 Cb -0.15 -0.93 0.02 0.00 -1.46 0.00 0.00 37.83 35.31 1a8g s LYS 20 CO 0.10 -0.15 -0.15 -2.00 0.16 0.00 0.00 175.35 173.32 1a8g s GLU 21 N -3.86 2.15 0.12 4.03 2.12 -1.26 -1.55 118.70 120.44 1a8g s GLU 21 Ca 0.35 -0.53 0.07 0.00 0.36 0.00 0.00 54.97 55.22 1a8g s GLU 21 Cb 0.08 -1.84 -0.04 0.00 0.26 0.00 0.00 34.13 32.59 1a8g s GLU 21 CO 0.15 -0.07 -0.16 0.00 -0.54 0.00 0.00 175.26 174.63 1a8g s ALA 22 N 1.02 1.62 -0.17 6.30 0.00 0.55 -4.50 121.76 126.58 1a8g s ALA 22 Ca -0.06 -1.28 -0.19 0.00 0.00 0.00 0.00 51.96 50.43 1a8g s ALA 22 Cb -0.15 -0.14 -0.03 0.00 0.00 0.00 0.00 23.12 22.80 1a8g s ALA 22 CO -0.02 0.19 0.53 -1.17 0.00 0.00 0.00 175.76 175.30 1a8g s LEU 23 N -2.28 4.19 -0.59 0.00 1.98 0.47 -0.23 118.68 122.21 1a8g s LEU 23 Ca 0.08 0.76 -0.27 0.00 -2.89 0.00 0.00 54.13 51.81 1a8g s LEU 23 Cb -0.07 -2.75 0.03 0.00 0.66 0.00 0.00 46.19 44.07 1a8g s LEU 23 CO 0.04 -0.14 1.15 -0.76 -1.89 0.00 0.00 176.35 174.74 1a8g s LEU 24 N 1.38 3.57 -0.36 -0.68 1.02 -0.57 -1.05 118.68 121.98 1a8g s LEU 24 Ca 0.26 -0.06 -0.02 0.00 0.02 0.00 0.00 54.13 54.33 1a8g s LEU 24 Cb -0.15 -3.02 0.09 0.00 0.02 0.00 0.00 46.19 43.12 1a8g s LEU 24 CO 0.10 -1.47 0.11 -0.62 0.02 0.00 0.00 176.35 174.49 1a8g s ASP 25 N 3.03 5.06 0.52 2.29 -1.08 -0.63 -4.84 116.67 121.02 1a8g s ASP 25 Ca 0.39 -1.77 0.29 0.00 -0.52 0.00 0.00 52.55 50.94 1a8g s ASP 25 Cb -0.09 -1.76 1.38 0.00 -1.46 0.00 0.00 42.92 40.99 1a8g s ASP 25 CO 0.23 -0.42 2.01 0.71 0.52 0.00 0.00 175.17 178.22 1a8g h THR 26 N 6.43 0.39 -0.75 1.71 1.35 -1.94 -2.26 112.91 117.85 1a8g h THR 26 Ca -0.15 -0.65 -0.31 0.00 -0.55 0.00 0.00 66.41 64.75 1a8g h THR 26 Cb 1.05 1.47 -0.19 0.00 -1.73 0.00 0.00 68.15 68.75 1a8g h THR 26 CO 0.61 0.11 0.40 0.61 -0.25 0.00 0.00 175.52 177.00 1a8g n GLY 27 N -0.33 3.73 3.07 5.82 0.00 -1.26 -4.74 105.19 111.48 1a8g n GLY 27 Ca -0.01 -0.88 -0.32 0.00 0.00 0.00 0.00 46.02 44.81 1a8g n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a8g s ALA 28 N -2.71 2.21 -0.12 4.61 0.00 -0.85 -4.98 121.76 119.92 1a8g s ALA 28 Ca 0.48 -1.24 0.29 0.00 0.00 0.00 0.00 51.96 51.50 1a8g s ALA 28 Cb 0.39 -1.23 0.98 0.00 0.00 0.00 0.00 23.12 23.26 1a8g s ALA 28 CO 0.11 -0.57 1.84 -0.44 0.00 0.00 0.00 175.76 176.69 1a8g h ASP 29 N 7.94 0.00 -3.53 0.00 3.32 -1.85 0.23 116.42 122.54 1a8g h ASP 29 Ca -0.37 0.00 -0.41 0.00 0.02 0.00 0.00 57.03 56.27 1a8g h ASP 29 Cb 1.12 0.00 -0.15 0.00 0.22 0.00 0.00 39.33 40.52 1a8g h ASP 29 CO 0.56 0.00 -0.73 -1.81 -1.72 0.00 0.00 179.24 175.54 1a8g s ASP 30 N -5.83 2.30 -0.25 6.45 1.01 -1.26 -3.52 116.67 115.57 1a8g s ASP 30 Ca 0.03 -0.99 -0.10 0.00 0.71 0.00 0.00 52.55 52.21 1a8g s ASP 30 Cb 0.08 -0.09 -0.05 0.00 1.01 0.00 0.00 42.92 43.87 1a8g s ASP 30 CO 0.59 -0.21 0.15 -0.89 0.21 0.00 0.00 175.17 175.02 1a8g s THR 31 N -2.94 5.13 -0.06 -1.27 2.01 -1.26 -3.39 115.64 113.86 1a8g s THR 31 Ca 0.19 0.11 0.02 0.00 0.31 0.00 0.00 61.69 62.32 1a8g s THR 31 Cb -0.01 -3.41 0.01 0.00 0.01 0.00 0.00 72.50 69.11 1a8g s THR 31 CO 0.05 0.31 -0.12 0.54 -0.69 0.00 0.00 174.62 174.71 1a8g s VAL 32 N 1.39 1.09 0.18 3.82 0.11 -0.74 -0.69 120.40 125.55 1a8g s VAL 32 Ca 0.07 -0.45 0.10 0.00 -2.93 0.00 0.00 61.98 58.76 1a8g s VAL 32 Cb -0.15 -1.00 -0.04 0.00 -1.53 0.00 0.00 36.38 33.66 1a8g s VAL 32 CO 0.07 0.34 -0.21 -0.76 -3.33 0.00 0.00 175.10 171.21 1a8g s LEU 33 N 0.68 2.43 0.57 2.54 1.43 0.27 -0.97 118.68 125.63 1a8g s LEU 33 Ca -0.14 -0.86 -0.20 0.00 -1.03 0.00 0.00 54.13 51.90 1a8g s LEU 33 Cb -0.16 -0.99 -0.04 0.00 0.03 0.00 0.00 46.19 45.03 1a8g s LEU 33 CO 0.03 0.04 1.21 -0.70 0.23 0.00 0.00 176.35 177.17 1a8g s GLU 34 N -2.70 3.12 -0.12 1.70 -6.30 -1.25 -0.37 118.70 112.78 1a8g s GLU 34 Ca 0.18 1.85 -0.34 0.00 -2.50 0.00 0.00 54.97 54.16 1a8g s GLU 34 Cb -0.07 -2.03 -0.16 0.00 0.00 0.00 0.00 34.13 31.87 1a8g s GLU 34 CO 0.08 -1.09 0.98 0.39 0.02 0.00 0.00 175.26 175.64 1a8g n GLU 35 N -1.36 0.00 -3.54 4.30 -0.58 -0.94 -4.54 120.64 113.98 1a8g n GLU 35 Ca 0.12 0.00 -0.11 0.00 -0.42 0.00 0.00 57.16 56.75 1a8g n GLU 35 Cb 0.49 -1.19 -0.02 0.00 -0.57 0.00 0.00 31.44 30.14 1a8g n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1a8g s MET 36 N 0.74 1.34 -0.34 3.49 0.23 -1.26 -5.01 119.30 118.49 1a8g s MET 36 Ca 0.76 -0.61 -0.25 0.00 -1.03 0.00 0.00 55.69 54.56 1a8g s MET 36 Cb -1.07 0.57 0.01 0.00 -1.53 0.00 0.00 34.83 32.82 1a8g s MET 36 CO 0.52 -0.59 0.90 1.21 -2.03 0.00 0.00 175.02 175.03 1a8g s ASN 37 N -2.79 6.71 -0.04 -1.18 3.84 -1.26 -5.03 114.94 115.18 1a8g s ASN 37 Ca 0.03 0.67 0.01 0.00 0.21 0.00 0.00 52.86 53.79 1a8g s ASN 37 Cb -0.01 -2.46 0.02 0.00 -0.55 0.00 0.00 41.25 38.25 1a8g s ASN 37 CO -0.09 -0.78 -0.06 -0.22 -2.79 0.00 0.00 177.10 173.17 1a8g s LEU 38 N 3.32 1.47 0.08 3.21 2.96 -1.26 -4.92 118.68 123.53 1a8g s LEU 38 Ca 0.37 -0.14 -0.31 0.00 -0.22 0.00 0.00 54.13 53.83 1a8g s LEU 38 Cb -0.13 -0.46 -0.08 0.00 0.50 0.00 0.00 46.19 46.02 1a8g s LEU 38 CO 0.16 -0.02 1.54 -2.16 -1.32 0.00 0.00 176.35 174.55 1a8g s PRO 39 N 0.71 4.24 0.00 0.98 0.04 -1.26 -4.97 135.00 134.74 1a8g s PRO 39 Ca -0.10 2.21 0.00 0.00 0.04 0.00 0.00 61.00 63.15 1a8g s PRO 39 Cb -0.13 -3.46 0.00 0.00 0.04 0.00 0.00 34.50 30.95 1a8g s PRO 39 CO 0.00 -0.63 0.00 0.41 0.04 0.00 0.00 177.00 176.83 1a8g n GLY 40 N 3.79 0.67 3.79 0.56 0.00 -1.26 -5.05 105.19 107.70 1a8g n GLY 40 Ca 0.14 -2.07 -0.39 0.00 0.00 0.00 0.00 46.02 43.70 1a8g n GLY 40 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1a8g s ARG 41 N -1.17 4.41 0.06 1.61 1.70 -1.26 -5.09 118.95 119.21 1a8g s ARG 41 Ca 0.00 0.98 0.04 0.00 -0.47 0.00 0.00 55.73 56.28 1a8g s ARG 41 Cb 0.00 -3.25 -0.03 0.00 -0.57 0.00 0.00 34.95 31.10 1a8g s ARG 41 CO 0.00 0.60 -0.12 1.67 -1.08 0.00 0.00 175.30 176.37 1a8g s TRP 42 N -1.13 1.04 0.13 5.89 1.48 -1.26 -4.46 118.94 120.63 1a8g s TRP 42 Ca 0.33 -0.49 0.04 0.00 -1.06 0.00 0.00 56.10 54.92 1a8g s TRP 42 Cb -0.22 -0.59 -0.04 0.00 -1.16 0.00 0.00 33.47 31.46 1a8g s TRP 42 CO 0.23 0.01 0.12 0.15 -4.06 0.00 0.00 176.95 173.41 1a8g s LYS 43 N -1.77 2.94 0.53 3.25 1.02 -0.03 -4.87 119.74 120.81 1a8g s LYS 43 Ca -0.04 -0.77 -0.18 0.00 0.02 0.00 0.00 55.97 55.00 1a8g s LYS 43 Cb -0.09 -2.71 -0.07 0.00 -0.52 0.00 0.00 37.83 34.44 1a8g s LYS 43 CO 0.02 0.52 1.04 -1.25 -0.92 0.00 0.00 175.35 174.76 1a8g s PRO 44 N -2.81 3.63 0.10 -1.68 0.04 -1.26 0.36 135.00 133.38 1a8g s PRO 44 Ca 0.31 1.28 -0.25 0.00 0.04 0.00 0.00 61.00 62.37 1a8g s PRO 44 Cb -0.11 -2.07 0.08 0.00 0.04 0.00 0.00 34.50 32.43 1a8g s PRO 44 CO 0.23 -0.57 0.77 0.21 0.04 0.00 0.00 177.00 177.68 1a8g s LYS 45 N -3.61 1.13 0.00 4.56 2.20 -0.70 -4.74 119.74 118.58 1a8g s LYS 45 Ca 0.65 -0.47 0.04 0.00 -0.36 0.00 0.00 55.97 55.84 1a8g s LYS 45 Cb -0.16 0.49 -0.01 0.00 -1.51 0.00 0.00 37.83 36.64 1a8g s LYS 45 CO 0.27 -0.50 -0.13 -1.64 -0.36 0.00 0.00 175.35 172.99 1a8g s MET 46 N -3.46 1.01 0.09 4.03 -1.94 -1.26 -0.56 119.30 117.20 1a8g s MET 46 Ca 0.05 -0.55 0.03 0.00 -1.71 0.00 0.00 55.69 53.51 1a8g s MET 46 Cb -0.01 -0.99 -0.03 0.00 2.01 0.00 0.00 34.83 35.80 1a8g s MET 46 CO -0.08 0.26 -0.09 0.96 -0.01 0.00 0.00 175.02 176.06 1a8g s ILE 47 N -0.46 0.84 0.12 2.53 -4.36 -0.77 -4.96 121.20 114.14 1a8g s ILE 47 Ca 0.04 -1.55 0.09 0.00 -0.26 0.00 0.00 60.65 58.97 1a8g s ILE 47 Cb -0.06 -1.24 -0.04 0.00 1.25 0.00 0.00 42.46 42.37 1a8g s ILE 47 CO -0.00 -0.55 -0.19 -0.83 0.24 0.00 0.00 174.94 173.62 1a8g s GLY 48 N -2.32 1.68 0.00 6.27 0.00 -1.26 -1.50 107.32 110.19 1a8g s GLY 48 Ca 0.03 -1.36 0.00 0.00 0.00 0.00 0.00 44.72 43.39 1a8g s GLY 48 CO -0.00 -1.33 0.00 0.61 0.00 0.00 0.00 173.10 172.37 1a8g n GLY 49 N 0.83 4.41 3.85 0.20 0.00 -0.94 -5.02 105.19 108.51 1a8g n GLY 49 Ca -0.16 -1.25 -0.32 0.00 0.00 0.00 0.00 46.02 44.29 1a8g n GLY 49 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1a8g s ILE 50 N -1.68 4.58 0.00 -0.61 -5.25 -1.26 -3.36 121.20 113.63 1a8g s ILE 50 Ca 0.00 1.10 0.00 0.00 -0.99 0.00 0.00 60.65 60.76 1a8g s ILE 50 Cb 0.00 -3.72 0.00 0.00 2.95 0.00 0.00 42.46 41.69 1a8g s ILE 50 CO 0.00 -0.65 0.00 0.61 -1.79 0.00 0.00 174.94 173.11 1a8g n GLY 51 N -1.50 2.52 0.00 6.27 0.00 -1.26 -4.94 105.19 106.29 1a8g n GLY 51 Ca 0.06 -0.63 0.00 0.00 0.00 0.00 0.00 46.02 45.45 1a8g n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a8g n GLY 52 N 0.00 0.57 3.35 -0.02 0.00 -1.21 -5.12 105.19 102.75 1a8g n GLY 52 Ca 0.00 -1.45 -0.30 0.00 0.00 0.00 0.00 46.02 44.28 1a8g n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1a8g s PHE 53 N -4.00 2.29 0.14 1.61 -0.71 -1.26 -2.20 117.98 113.84 1a8g s PHE 53 Ca 0.00 -0.40 0.07 0.00 -1.04 0.00 0.00 56.93 55.55 1a8g s PHE 53 Cb 0.00 -1.34 -0.04 0.00 -1.21 0.00 0.00 43.02 40.43 1a8g s PHE 53 CO 0.00 0.17 -0.15 0.96 -1.34 0.00 0.00 175.22 174.86 1a8g s ILE 54 N -0.86 1.48 0.10 -4.49 -4.36 -0.56 -4.95 121.20 107.56 1a8g s ILE 54 Ca 0.12 -1.83 -0.07 0.00 -0.26 0.00 0.00 60.65 58.61 1a8g s ILE 54 Cb -0.10 -1.67 -0.06 0.00 1.25 0.00 0.00 42.46 41.88 1a8g s ILE 54 CO 0.03 -0.42 0.38 -0.54 0.24 0.00 0.00 174.94 174.63 1a8g s LYS 55 N -2.84 3.68 0.13 0.37 3.01 -1.26 -1.84 119.74 120.99 1a8g s LYS 55 Ca 0.12 0.04 -0.03 0.00 -1.01 0.00 0.00 55.97 55.09 1a8g s LYS 55 Cb -0.04 -2.93 -0.03 0.00 -1.01 0.00 0.00 37.83 33.82 1a8g s LYS 55 CO 0.04 0.52 0.11 0.14 0.51 0.00 0.00 175.35 176.67 1a8g s VAL 56 N -1.51 0.10 -0.38 3.17 -7.23 0.27 -4.61 120.40 110.21 1a8g s VAL 56 Ca 0.36 -1.77 -0.11 0.00 -1.81 0.00 0.00 61.98 58.65 1a8g s VAL 56 Cb -0.13 -1.96 0.03 0.00 0.56 0.00 0.00 36.38 34.88 1a8g s VAL 56 CO 0.21 -0.45 0.22 -0.13 -0.31 0.00 0.00 175.10 174.63 1a8g s ARG 57 N -4.02 2.83 -0.41 4.82 0.52 -0.46 -1.73 118.95 120.50 1a8g s ARG 57 Ca 0.21 -1.08 -0.27 0.00 -0.52 0.00 0.00 55.73 54.07 1a8g s ARG 57 Cb 0.06 -3.76 0.02 0.00 0.52 0.00 0.00 34.95 31.80 1a8g s ARG 57 CO 0.01 -0.71 1.03 1.14 0.02 0.00 0.00 175.30 176.78 1a8g s GLN 58 N 1.56 3.79 -0.05 3.54 -2.07 0.16 -2.56 119.66 124.02 1a8g s GLN 58 Ca 0.02 0.59 -0.20 0.00 -1.82 0.00 0.00 55.36 53.95 1a8g s GLN 58 Cb -0.19 -3.85 -0.05 0.00 -1.09 0.00 0.00 33.01 27.83 1a8g s GLN 58 CO 0.07 -1.14 0.57 0.71 -1.32 0.00 0.00 175.29 174.17 1a8g s TYR 59 N 3.90 3.61 0.03 9.60 2.02 -0.29 -0.85 117.35 135.37 1a8g s TYR 59 Ca 0.43 1.09 0.00 0.00 -0.37 0.00 0.00 57.07 58.22 1a8g s TYR 59 Cb -0.10 -2.61 -0.04 0.00 -0.40 0.00 0.00 41.96 38.81 1a8g s TYR 59 CO 0.24 0.25 0.12 -0.51 -1.57 0.00 0.00 175.55 174.08 1a8g s ASP 60 N 0.24 5.88 -1.15 2.29 1.11 -1.26 -1.46 116.67 122.30 1a8g s ASP 60 Ca 0.30 0.15 -0.04 0.00 0.18 0.00 0.00 52.55 53.15 1a8g s ASP 60 Cb -0.17 -1.71 -0.03 0.00 1.07 0.00 0.00 42.92 42.08 1a8g s ASP 60 CO 0.15 0.22 0.92 0.00 1.18 0.00 0.00 175.17 177.63 1a8g n GLN 61 N 0.75 -4.34 -3.79 8.23 6.02 -0.52 -4.90 117.38 118.83 1a8g n GLN 61 Ca -0.10 0.80 -0.36 0.00 -0.01 0.00 0.00 57.00 57.34 1a8g n GLN 61 Cb 0.52 -5.65 -0.09 0.00 1.02 0.00 0.00 30.24 26.03 1a8g n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1a8g s ILE 62 N -3.42 5.12 0.44 5.09 -1.09 0.38 -4.75 121.20 122.97 1a8g s ILE 62 Ca 0.21 0.09 -0.23 0.00 -2.23 0.00 0.00 60.65 58.49 1a8g s ILE 62 Cb -0.03 -3.36 -0.08 0.00 -1.58 0.00 0.00 42.46 37.41 1a8g s ILE 62 CO 0.75 0.40 1.11 -0.22 -1.23 0.00 0.00 174.94 175.75 1a8g s LEU 63 N 0.75 4.05 -0.07 2.97 2.96 -1.26 -1.24 118.68 126.84 1a8g s LEU 63 Ca 0.06 2.18 -0.03 0.00 -0.22 0.00 0.00 54.13 56.12 1a8g s LEU 63 Cb -0.13 -4.24 0.04 0.00 0.50 0.00 0.00 46.19 42.36 1a8g s LEU 63 CO 0.02 -0.75 0.13 -0.63 -1.32 0.00 0.00 176.35 173.80 1a8g s ILE 64 N -1.62 -0.15 -1.15 6.68 1.01 -0.49 -4.64 121.20 120.84 1a8g s ILE 64 Ca 0.62 0.29 -0.16 0.00 0.00 0.00 0.00 60.65 61.39 1a8g s ILE 64 Cb -0.25 -0.24 0.13 0.00 0.01 0.00 0.00 42.46 42.11 1a8g s ILE 64 CO 0.31 0.12 1.43 -1.61 0.00 0.00 0.00 174.94 175.18 1a8g s GLU 65 N 1.76 3.92 -0.40 2.79 0.41 -0.53 -2.25 118.70 124.41 1a8g s GLU 65 Ca -0.02 -2.17 -0.28 0.00 -0.41 0.00 0.00 54.97 52.09 1a8g s GLU 65 Cb -0.12 -5.15 0.02 0.00 -1.78 0.00 0.00 34.13 27.10 1a8g s GLU 65 CO -0.05 -1.90 1.03 0.42 -0.49 0.00 0.00 175.26 174.27 1a8g s ILE 66 N 2.62 4.44 -1.24 -1.63 1.01 0.16 -3.14 121.20 123.41 1a8g s ILE 66 Ca 0.43 1.31 -0.18 0.00 0.00 0.00 0.00 60.65 62.21 1a8g s ILE 66 Cb -0.02 -4.45 0.03 0.00 0.01 0.00 0.00 42.46 38.03 1a8g s ILE 66 CO -0.01 -0.70 0.35 0.00 0.00 0.00 0.00 174.94 174.58 1a8g n GLY 68 N -2.20 1.83 3.59 0.00 0.00 -1.26 -4.96 105.19 102.19 1a8g n GLY 68 Ca -0.19 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.48 1a8g n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1a8g s HIS 69 N -3.26 3.22 0.05 1.61 4.02 0.75 -5.06 115.29 116.61 1a8g s HIS 69 Ca 0.00 -0.01 -0.20 0.00 1.02 0.00 0.00 55.06 55.87 1a8g s HIS 69 Cb 0.00 -2.15 -0.06 0.00 -1.02 0.00 0.00 32.58 29.35 1a8g s HIS 69 CO 0.00 0.02 0.59 0.15 1.02 0.00 0.00 174.74 176.52 1a8g s LYS 70 N 0.78 4.27 0.10 1.40 1.02 -1.26 0.36 119.74 126.41 1a8g s LYS 70 Ca 0.04 0.76 -0.01 0.00 0.02 0.00 0.00 55.97 56.78 1a8g s LYS 70 Cb -0.13 -3.28 -0.04 0.00 -0.52 0.00 0.00 37.83 33.86 1a8g s LYS 70 CO 0.02 0.53 0.03 0.00 -0.92 0.00 0.00 175.35 175.01 1a8g s ALA 71 N -0.75 0.74 -0.04 5.17 0.00 -0.95 -4.88 121.76 121.05 1a8g s ALA 71 Ca 0.30 -1.38 -0.01 0.00 0.00 0.00 0.00 51.96 50.87 1a8g s ALA 71 Cb -0.19 0.66 0.03 0.00 0.00 0.00 0.00 23.12 23.62 1a8g s ALA 71 CO 0.19 -0.45 0.03 0.42 0.00 0.00 0.00 175.76 175.95 1a8g s ILE 72 N -4.00 0.08 0.00 0.00 1.01 -1.26 -1.40 121.20 115.63 1a8g s ILE 72 Ca 0.18 0.23 0.00 0.00 0.00 0.00 0.00 60.65 61.07 1a8g s ILE 72 Cb 0.08 -0.25 0.00 0.00 0.01 0.00 0.00 42.46 42.30 1a8g s ILE 72 CO -0.02 0.17 0.00 0.61 0.00 0.00 0.00 174.94 175.70 1a8g n GLY 73 N 4.74 2.13 3.66 6.18 0.00 -0.37 -4.83 105.19 116.70 1a8g n GLY 73 Ca -0.15 -0.69 -0.41 0.00 0.00 0.00 0.00 46.02 44.78 1a8g n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a8g s THR 74 N -2.57 4.93 -0.07 2.61 2.01 -1.26 -0.47 115.64 120.81 1a8g s THR 74 Ca 0.00 1.45 0.06 0.00 0.31 0.00 0.00 61.69 63.50 1a8g s THR 74 Cb 0.00 -4.06 -0.01 0.00 0.01 0.00 0.00 72.50 68.44 1a8g s THR 74 CO 0.00 0.04 -0.24 -0.69 -0.69 0.00 0.00 174.62 173.04 1a8g s VAL 75 N 2.16 2.10 -0.12 3.82 1.01 -0.54 -4.48 120.40 124.35 1a8g s VAL 75 Ca 0.34 -1.05 -0.03 0.00 0.00 0.00 0.00 61.98 61.24 1a8g s VAL 75 Cb -0.16 -1.76 -0.03 0.00 0.00 0.00 0.00 36.38 34.42 1a8g s VAL 75 CO 0.11 0.57 0.00 -0.76 0.00 0.00 0.00 175.10 175.02 1a8g s LEU 76 N -0.09 3.53 -0.06 3.92 1.43 0.13 -1.14 118.68 126.40 1a8g s LEU 76 Ca -0.06 0.06 0.06 0.00 -1.03 0.00 0.00 54.13 53.16 1a8g s LEU 76 Cb -0.14 -1.83 -0.01 0.00 0.03 0.00 0.00 46.19 44.23 1a8g s LEU 76 CO 0.04 0.28 -0.24 -0.69 0.23 0.00 0.00 176.35 175.98 1a8g s VAL 77 N -0.31 1.96 -0.35 -1.59 1.01 -1.06 -0.57 120.40 119.48 1a8g s VAL 77 Ca 0.07 -1.01 0.00 0.00 0.00 0.00 0.00 61.98 61.03 1a8g s VAL 77 Cb -0.12 -1.66 0.00 0.00 0.00 0.00 0.00 36.38 34.59 1a8g s VAL 77 CO 0.02 0.55 0.00 0.61 0.00 0.00 0.00 175.10 176.28 1a8g n GLY 78 N 2.99 -1.25 2.60 4.51 0.00 0.50 -1.35 105.19 113.19 1a8g n GLY 78 Ca -0.18 -0.85 -0.41 0.00 0.00 0.00 0.00 46.02 44.59 1a8g n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1a8g n PRO 79 N -0.01 4.73 -2.73 1.61 -0.04 -1.26 -2.23 135.00 135.07 1a8g n PRO 79 Ca 0.00 -3.89 -0.30 0.00 -0.04 0.00 0.00 63.50 59.27 1a8g n PRO 79 Cb 0.00 -2.61 -0.03 0.00 -0.04 0.00 0.00 33.50 30.82 1a8g n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1a8g s THR 80 N -2.00 4.77 0.20 0.52 -1.32 -1.26 -5.01 115.64 111.54 1a8g s THR 80 Ca 0.47 0.64 0.01 0.00 -1.21 0.00 0.00 61.69 61.60 1a8g s THR 80 Cb 0.17 -3.76 -0.08 0.00 -1.51 0.00 0.00 72.50 67.33 1a8g s THR 80 CO -0.08 -0.61 1.49 -0.65 -2.21 0.00 0.00 174.62 172.56 1a8g h PRO 81 N 1.01 0.33 -5.32 7.08 0.11 -1.98 -3.43 132.00 129.79 1a8g h PRO 81 Ca -0.47 -0.25 -0.40 0.00 0.11 0.00 0.00 66.00 65.00 1a8g h PRO 81 Cb 1.19 0.04 -0.20 0.00 0.11 0.00 0.00 31.00 32.15 1a8g h PRO 81 CO 0.63 0.87 -0.76 0.14 -0.21 0.00 0.00 178.00 178.67 1a8g s VAL 82 N -3.68 1.18 0.06 3.15 -7.23 -1.26 -5.03 120.40 107.58 1a8g s VAL 82 Ca -0.05 -1.53 -0.28 0.00 -1.81 0.00 0.00 61.98 58.31 1a8g s VAL 82 Cb 0.11 -1.31 -0.05 0.00 0.56 0.00 0.00 36.38 35.69 1a8g s VAL 82 CO 0.82 -0.36 0.89 0.20 -0.31 0.00 0.00 175.10 176.34 1a8g s ASN 83 N -2.15 7.35 -0.11 4.85 0.01 -1.26 -4.65 114.94 118.98 1a8g s ASN 83 Ca 0.04 1.63 0.03 0.00 -0.71 0.00 0.00 52.86 53.84 1a8g s ASN 83 Cb -0.07 -2.54 0.01 0.00 0.41 0.00 0.00 41.25 39.06 1a8g s ASN 83 CO 0.02 -0.09 -0.19 -0.63 -1.51 0.00 0.00 177.10 174.71 1a8g s ILE 84 N 0.25 1.74 -0.21 0.60 1.01 -0.14 -0.39 121.20 124.06 1a8g s ILE 84 Ca 0.45 -0.81 -0.08 0.00 0.00 0.00 0.00 60.65 60.21 1a8g s ILE 84 Cb -0.22 -1.55 -0.04 0.00 0.01 0.00 0.00 42.46 40.66 1a8g s ILE 84 CO 0.27 0.49 0.09 -0.63 0.00 0.00 0.00 174.94 175.15 1a8g s ILE 85 N 0.73 4.78 0.43 2.92 -1.09 -0.22 -1.79 121.20 126.97 1a8g s ILE 85 Ca -0.11 -0.03 0.04 0.00 -2.23 0.00 0.00 60.65 58.33 1a8g s ILE 85 Cb -0.16 -3.19 0.04 0.00 -1.58 0.00 0.00 42.46 37.57 1a8g s ILE 85 CO 0.02 0.40 0.36 0.61 -1.23 0.00 0.00 174.94 175.10 1a8g n GLY 86 N 4.08 2.70 0.12 6.18 0.00 -1.22 -1.61 105.19 115.44 1a8g n GLY 86 Ca -0.16 -2.26 0.12 0.00 0.00 0.00 0.00 46.02 43.72 1a8g n GLY 86 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a8g n ARG 87 N -1.56 0.20 0.29 1.61 1.74 0.07 -1.57 116.66 117.44 1a8g n ARG 87 Ca 0.00 0.38 0.19 0.00 -0.77 0.00 0.00 57.85 57.65 1a8g n ARG 87 Cb 0.48 -1.85 0.90 0.00 -1.02 0.00 0.00 32.46 30.97 1a8g n ARG 87 CO 0.00 0.00 0.00 -2.95 -1.52 0.00 0.00 177.63 173.16 1a8g h ASN 88 N 0.00 0.00 0.00 0.55 -1.07 -1.82 -2.69 115.58 110.55 1a8g h ASN 88 Ca 0.00 0.00 -0.10 0.00 0.07 0.00 0.00 56.30 56.27 1a8g h ASN 88 Cb 0.43 0.00 -0.02 0.00 -2.07 0.00 0.00 38.32 36.66 1a8g h ASN 88 CO 0.00 0.00 -1.40 0.18 0.07 0.00 0.00 177.43 176.28 1a8g n LEU 89 N -3.01 0.00 -0.07 6.14 4.77 -0.61 -4.61 117.00 119.61 1a8g n LEU 89 Ca -0.01 0.00 0.09 0.00 -0.03 0.00 0.00 56.01 56.07 1a8g n LEU 89 Cb 0.19 0.14 0.47 0.00 -2.33 0.00 0.00 43.42 41.90 1a8g n LEU 89 CO 0.23 0.14 1.18 -0.07 -1.33 0.00 0.00 177.39 177.54 1a8g h LEU 90 N 0.00 0.41 -0.83 2.23 3.38 -1.32 -0.10 115.31 119.09 1a8g h LEU 90 Ca -0.15 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.70 1a8g h LEU 90 Cb 1.32 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 41.97 1a8g h LEU 90 CO 0.01 0.26 -0.48 0.71 0.09 0.00 0.00 178.44 179.03 1a8g h THR 91 N 0.47 1.34 0.03 0.22 1.35 -1.75 -1.53 112.91 113.03 1a8g h THR 91 Ca 0.25 -1.69 -0.00 0.00 -0.55 0.00 0.00 66.41 64.41 1a8g h THR 91 Cb 0.37 1.80 -0.00 0.00 -1.73 0.00 0.00 68.15 68.58 1a8g h THR 91 CO -0.07 0.50 -0.02 1.56 -0.25 0.00 0.00 175.52 177.25 1a8g h GLN 92 N 0.20 -0.04 -0.08 4.72 4.20 -1.28 -1.95 115.11 120.87 1a8g h GLN 92 Ca 0.01 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.72 1a8g h GLN 92 Cb 0.92 0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.71 1a8g h GLN 92 CO 0.07 -0.03 0.00 0.44 -0.67 0.00 0.00 178.83 178.65 1a8g n ILE 93 N -5.11 0.00 -1.18 2.54 -5.35 -0.92 -4.90 119.36 104.43 1a8g n ILE 93 Ca -0.07 0.00 -0.06 0.00 -0.27 0.00 0.00 62.75 62.35 1a8g n ILE 93 Cb 0.05 -0.14 -0.03 0.00 -1.74 0.00 0.00 39.64 37.79 1a8g n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1a8g n GLY 94 N 0.27 0.84 3.76 3.28 0.00 -0.73 -5.02 105.19 107.59 1a8g n GLY 94 Ca 0.00 -0.52 -0.40 0.00 0.00 0.00 0.00 46.02 45.10 1a8g n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a8g s THR 96 N -1.20 0.92 -0.08 0.00 -4.23 -1.26 -4.68 115.64 105.11 1a8g s THR 96 Ca 0.47 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 58.98 1a8g s THR 96 Cb -0.33 -1.83 -0.03 0.00 1.34 0.00 0.00 72.50 71.64 1a8g s THR 96 CO 0.43 -0.75 -0.04 -0.22 -0.54 0.00 0.00 174.62 173.51 1a8g s LEU 97 N -3.13 3.35 -0.03 4.79 2.96 -1.26 -5.09 118.68 120.28 1a8g s LEU 97 Ca 0.16 0.05 0.00 0.00 -0.22 0.00 0.00 54.13 54.12 1a8g s LEU 97 Cb 0.04 -1.75 0.03 0.00 0.50 0.00 0.00 46.19 45.01 1a8g s LEU 97 CO -0.01 0.36 0.01 0.20 -1.32 0.00 0.00 176.35 175.60 1a8g s ASN 98 N -0.80 0.45 0.00 3.68 0.01 -1.26 -5.29 114.94 111.73 1a8g s ASN 98 Ca 0.12 -0.00 0.00 0.00 -0.71 0.00 0.00 52.86 52.27 1a8g s ASN 98 Cb -0.11 -0.19 0.00 0.00 0.41 0.00 0.00 41.25 41.36 1a8g s ASN 98 CO 0.02 -0.12 0.00 2.22 -1.51 0.00 0.00 177.10 177.70