#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a9m s GLN 2 N 0.00 2.07 -0.02 -0.52 0.74 -1.26 -5.11 119.66 115.57 1a9m s GLN 2 Ca 0.00 -0.56 0.06 0.00 0.05 0.00 0.00 55.36 54.91 1a9m s GLN 2 Cb 0.00 -1.66 -0.01 0.00 1.10 0.00 0.00 33.01 32.43 1a9m s GLN 2 CO 0.00 0.09 -0.21 0.42 -0.55 0.00 0.00 175.29 175.04 1a9m s ILE 3 N 0.52 1.65 0.34 -2.34 1.01 -1.26 -5.14 121.20 115.98 1a9m s ILE 3 Ca -0.15 -0.89 0.07 0.00 0.00 0.00 0.00 60.65 59.69 1a9m s ILE 3 Cb -0.16 -1.38 -0.02 0.00 0.01 0.00 0.00 42.46 40.91 1a9m s ILE 3 CO 0.05 0.47 0.37 0.42 0.00 0.00 0.00 174.94 176.24 1a9m s THR 4 N -0.42 3.67 -0.32 2.92 -4.23 -1.26 -5.05 115.64 110.95 1a9m s THR 4 Ca 0.06 -1.23 0.08 0.00 -1.18 0.00 0.00 61.69 59.42 1a9m s THR 4 Cb -0.09 -3.25 0.50 0.00 1.34 0.00 0.00 72.50 71.01 1a9m s THR 4 CO -0.00 -0.16 1.48 0.18 -0.54 0.00 0.00 174.62 175.58 1a9m n LEU 5 N -1.49 4.43 0.20 4.79 4.77 -1.26 -4.42 117.00 124.02 1a9m n LEU 5 Ca -0.01 -3.91 0.06 0.00 -0.03 0.00 0.00 56.01 52.13 1a9m n LEU 5 Cb 0.59 -0.63 0.41 0.00 -2.33 0.00 0.00 43.42 41.46 1a9m n LEU 5 CO 0.42 1.36 0.74 -0.50 -1.33 0.00 0.00 177.39 178.08 1a9m h TRP 6 N 1.15 0.00 -3.77 -1.77 4.06 -2.07 -3.44 115.95 110.13 1a9m h TRP 6 Ca 0.26 0.00 -0.26 0.00 2.06 0.00 0.00 58.89 60.96 1a9m h TRP 6 Cb 1.63 0.00 -0.16 0.00 -1.00 0.00 0.00 29.16 29.63 1a9m h TRP 6 CO 1.07 0.33 -0.71 1.14 -3.56 0.00 0.00 178.44 176.71 1a9m s GLN 7 N -3.81 0.83 0.04 0.49 0.00 -1.26 -5.11 119.66 110.83 1a9m s GLN 7 Ca -0.01 -1.26 -0.37 0.00 -0.00 0.00 0.00 55.36 53.73 1a9m s GLN 7 Cb 0.12 -0.32 -0.16 0.00 0.00 0.00 0.00 33.01 32.65 1a9m s GLN 7 CO 0.67 0.02 1.47 0.54 0.00 0.00 0.00 175.29 177.99 1a9m n ARG 8 N 0.20 1.39 -1.21 9.60 1.74 -1.26 -4.83 116.66 122.28 1a9m n ARG 8 Ca -0.14 0.50 -0.36 0.00 -0.77 0.00 0.00 57.85 57.09 1a9m n ARG 8 Cb 0.60 -2.18 -0.02 0.00 -1.02 0.00 0.00 32.46 29.83 1a9m n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1a9m n PRO 9 N 3.30 2.57 -2.45 5.56 -0.04 -1.26 -4.93 135.00 137.74 1a9m n PRO 9 Ca 0.19 -2.01 -0.39 0.00 -0.04 0.00 0.00 63.50 61.26 1a9m n PRO 9 Cb 0.20 -2.84 -0.04 0.00 -0.04 0.00 0.00 33.50 30.79 1a9m n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1a9m s LEU 10 N 0.84 4.39 0.11 1.53 2.01 -1.26 -1.63 118.68 124.66 1a9m s LEU 10 Ca 0.53 2.23 -0.01 0.00 0.01 0.00 0.00 54.13 56.90 1a9m s LEU 10 Cb 0.14 -3.83 -0.04 0.00 0.01 0.00 0.00 46.19 42.47 1a9m s LEU 10 CO -0.02 -0.33 0.02 0.54 1.01 0.00 0.00 176.35 177.58 1a9m s VAL 11 N -1.33 0.17 -0.24 -1.59 0.11 0.34 -4.92 120.40 112.94 1a9m s VAL 11 Ca 0.50 -1.88 -0.10 0.00 -2.93 0.00 0.00 61.98 57.57 1a9m s VAL 11 Cb -0.29 -1.87 -0.05 0.00 -1.53 0.00 0.00 36.38 32.64 1a9m s VAL 11 CO 0.38 -0.64 0.14 -0.89 -3.33 0.00 0.00 175.10 170.75 1a9m s THR 12 N -3.99 5.12 0.13 5.04 2.01 -1.26 -0.15 115.64 122.54 1a9m s THR 12 Ca 0.18 0.10 0.11 0.00 0.31 0.00 0.00 61.69 62.39 1a9m s THR 12 Cb 0.08 -3.39 -0.04 0.00 0.01 0.00 0.00 72.50 69.16 1a9m s THR 12 CO -0.02 0.35 -0.27 0.27 -0.69 0.00 0.00 174.62 174.26 1a9m s ILE 13 N 1.15 2.24 -0.23 1.82 -4.36 -0.23 -2.20 121.20 119.38 1a9m s ILE 13 Ca 0.07 -1.76 0.01 0.00 -0.26 0.00 0.00 60.65 58.71 1a9m s ILE 13 Cb -0.14 -1.98 0.04 0.00 1.25 0.00 0.00 42.46 41.62 1a9m s ILE 13 CO 0.05 0.08 -0.13 -0.75 0.24 0.00 0.00 174.94 174.43 1a9m s LYS 14 N -2.07 2.69 -0.23 0.37 2.20 -0.71 -1.06 119.74 120.93 1a9m s LYS 14 Ca 0.14 -1.05 0.02 0.00 -0.36 0.00 0.00 55.97 54.72 1a9m s LYS 14 Cb -0.10 -2.80 0.05 0.00 -1.51 0.00 0.00 37.83 33.47 1a9m s LYS 14 CO 0.06 -0.39 -0.14 -1.50 -0.36 0.00 0.00 175.35 173.02 1a9m s ILE 15 N 1.23 2.13 -1.30 5.43 1.10 0.91 -1.83 121.20 128.88 1a9m s ILE 15 Ca -0.01 -1.41 -0.01 0.00 -0.51 0.00 0.00 60.65 58.71 1a9m s ILE 15 Cb -0.16 -2.14 -0.00 0.00 0.15 0.00 0.00 42.46 40.31 1a9m s ILE 15 CO -0.08 0.16 0.68 0.61 -2.11 0.00 0.00 174.94 174.20 1a9m n GLY 16 N 4.49 -0.34 3.01 1.50 0.00 -1.26 -1.61 105.19 110.99 1a9m n GLY 16 Ca -0.16 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1a9m n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a9m n GLY 17 N -1.61 2.79 3.86 -0.02 0.00 -1.26 -5.01 105.19 103.95 1a9m n GLY 17 Ca -0.29 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.38 1a9m n GLY 17 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1a9m s GLN 18 N -0.08 3.75 -0.21 1.61 0.74 -0.63 -5.07 119.66 119.77 1a9m s GLN 18 Ca 0.00 0.17 -0.13 0.00 0.05 0.00 0.00 55.36 55.45 1a9m s GLN 18 Cb 0.00 -3.05 -0.05 0.00 1.10 0.00 0.00 33.01 31.01 1a9m s GLN 18 CO 0.00 0.60 0.27 -0.51 -0.55 0.00 0.00 175.29 175.10 1a9m s LEU 19 N -1.72 4.16 0.17 3.68 1.43 -1.26 -0.06 118.68 125.07 1a9m s LEU 19 Ca 0.30 0.33 0.01 0.00 -1.03 0.00 0.00 54.13 53.74 1a9m s LEU 19 Cb -0.14 -2.30 -0.04 0.00 0.03 0.00 0.00 46.19 43.73 1a9m s LEU 19 CO 0.16 0.02 0.03 -0.54 0.23 0.00 0.00 176.35 176.26 1a9m s LYS 20 N 1.02 1.07 -0.14 1.70 1.02 -0.22 -5.00 119.74 119.19 1a9m s LYS 20 Ca 0.13 -1.52 -0.05 0.00 0.02 0.00 0.00 55.97 54.55 1a9m s LYS 20 Cb -0.14 -0.09 -0.04 0.00 -0.52 0.00 0.00 37.83 37.04 1a9m s LYS 20 CO 0.05 -0.19 0.04 -1.21 -0.92 0.00 0.00 175.35 173.13 1a9m s GLU 21 N -3.97 3.60 0.05 1.68 2.02 -1.26 -1.07 118.70 119.75 1a9m s GLU 21 Ca 0.25 -0.35 0.02 0.00 0.02 0.00 0.00 54.97 54.91 1a9m s GLU 21 Cb 0.07 -3.06 -0.03 0.00 0.10 0.00 0.00 34.13 31.21 1a9m s GLU 21 CO 0.04 0.46 -0.08 0.00 0.02 0.00 0.00 175.26 175.70 1a9m s ALA 22 N -0.17 0.69 -0.17 5.21 0.00 0.79 -4.37 121.76 123.74 1a9m s ALA 22 Ca 0.07 -0.89 -0.11 0.00 0.00 0.00 0.00 51.96 51.02 1a9m s ALA 22 Cb -0.12 0.05 -0.05 0.00 0.00 0.00 0.00 23.12 23.00 1a9m s ALA 22 CO 0.02 -0.04 0.20 -1.17 0.00 0.00 0.00 175.76 174.76 1a9m s LEU 23 N -1.86 4.25 -0.24 0.00 2.96 -0.46 0.13 118.68 123.45 1a9m s LEU 23 Ca -0.05 0.37 -0.29 0.00 -0.22 0.00 0.00 54.13 53.94 1a9m s LEU 23 Cb -0.07 -2.20 -0.00 0.00 0.50 0.00 0.00 46.19 44.41 1a9m s LEU 23 CO -0.00 0.18 1.23 -0.76 -1.32 0.00 0.00 176.35 175.67 1a9m s LEU 24 N 0.23 4.04 -0.27 -0.68 1.02 -0.65 -1.51 118.68 120.87 1a9m s LEU 24 Ca 0.12 1.41 0.01 0.00 0.02 0.00 0.00 54.13 55.70 1a9m s LEU 24 Cb -0.12 -3.54 0.07 0.00 0.02 0.00 0.00 46.19 42.62 1a9m s LEU 24 CO 0.01 -0.88 -0.01 -0.62 0.02 0.00 0.00 176.35 174.87 1a9m s ASP 25 N 2.13 4.08 0.34 2.29 -1.08 -0.66 -4.77 116.67 119.01 1a9m s ASP 25 Ca 0.53 -1.44 0.27 0.00 -0.52 0.00 0.00 52.55 51.38 1a9m s ASP 25 Cb -0.18 -1.23 1.00 0.00 -1.46 0.00 0.00 42.92 41.04 1a9m s ASP 25 CO 0.17 -0.29 1.79 0.71 0.52 0.00 0.00 175.17 178.06 1a9m h THR 26 N 6.64 0.00 -0.00 1.71 1.35 -1.94 -2.88 112.91 117.79 1a9m h THR 26 Ca -0.15 -0.41 0.00 0.00 -0.55 0.00 0.00 66.41 65.30 1a9m h THR 26 Cb 1.05 1.29 0.00 0.00 -1.73 0.00 0.00 68.15 68.76 1a9m h THR 26 CO 0.44 0.00 -0.21 0.61 -0.25 0.00 0.00 175.52 176.11 1a9m n GLY 27 N 0.34 -1.29 3.62 5.82 0.00 -1.26 -4.77 105.19 107.65 1a9m n GLY 27 Ca 0.02 -0.23 -0.38 0.00 0.00 0.00 0.00 46.02 45.43 1a9m n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a9m s ALA 28 N -2.89 3.56 0.13 4.61 0.00 -1.09 -4.96 121.76 121.12 1a9m s ALA 28 Ca 0.16 -0.86 -0.17 0.00 0.00 0.00 0.00 51.96 51.09 1a9m s ALA 28 Cb 0.19 -2.59 -0.02 0.00 0.00 0.00 0.00 23.12 20.70 1a9m s ALA 28 CO 0.58 -0.52 1.69 -0.44 0.00 0.00 0.00 175.76 177.08 1a9m h ASP 29 N 8.03 0.48 -1.04 0.00 3.32 -1.87 0.17 116.42 125.50 1a9m h ASP 29 Ca -0.34 -0.14 -0.54 0.00 0.02 0.00 0.00 57.03 56.02 1a9m h ASP 29 Cb 1.17 -0.12 -0.04 0.00 0.22 0.00 0.00 39.33 40.55 1a9m h ASP 29 CO 0.63 0.49 -0.34 -1.81 -1.72 0.00 0.00 179.24 176.49 1a9m s ASP 30 N -5.76 4.78 -0.27 6.45 1.01 -1.26 -1.76 116.67 119.85 1a9m s ASP 30 Ca -0.13 -1.03 -0.10 0.00 0.71 0.00 0.00 52.55 52.00 1a9m s ASP 30 Cb 0.10 -0.05 -0.04 0.00 1.01 0.00 0.00 42.92 43.94 1a9m s ASP 30 CO 0.74 -0.89 0.14 -0.89 0.21 0.00 0.00 175.17 174.48 1a9m s THR 31 N -2.64 4.88 -0.11 -1.27 2.01 -1.26 -2.53 115.64 114.71 1a9m s THR 31 Ca 0.41 -0.01 0.03 0.00 0.31 0.00 0.00 61.69 62.43 1a9m s THR 31 Cb -0.02 -3.32 -0.00 0.00 0.01 0.00 0.00 72.50 69.16 1a9m s THR 31 CO 0.25 0.27 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.55 1a9m s VAL 32 N 1.69 2.35 0.19 3.82 1.01 -0.39 -0.88 120.40 128.20 1a9m s VAL 32 Ca 0.07 -0.91 0.10 0.00 0.00 0.00 0.00 61.98 61.24 1a9m s VAL 32 Cb -0.16 -1.93 -0.04 0.00 0.00 0.00 0.00 36.38 34.25 1a9m s VAL 32 CO 0.08 0.55 -0.19 -0.76 0.00 0.00 0.00 175.10 174.78 1a9m s LEU 33 N 0.39 2.63 0.92 3.92 1.43 0.14 -0.34 118.68 127.77 1a9m s LEU 33 Ca -0.16 -0.76 -0.10 0.00 -1.03 0.00 0.00 54.13 52.08 1a9m s LEU 33 Cb -0.17 -1.35 0.15 0.00 0.03 0.00 0.00 46.19 44.85 1a9m s LEU 33 CO 0.07 0.11 1.12 -1.83 0.23 0.00 0.00 176.35 176.06 1a9m s GLU 34 N -2.73 0.97 0.09 1.70 -1.05 -1.26 -1.63 118.70 114.79 1a9m s GLU 34 Ca 0.22 1.38 -0.37 0.00 -0.15 0.00 0.00 54.97 56.06 1a9m s GLU 34 Cb -0.08 -1.73 -0.17 0.00 -0.44 0.00 0.00 34.13 31.70 1a9m s GLU 34 CO 0.12 -2.61 1.27 0.39 0.95 0.00 0.00 175.26 175.38 1a9m n GLU 35 N -4.20 0.98 -3.72 -4.83 -0.58 -1.23 -4.63 120.64 102.42 1a9m n GLU 35 Ca 0.10 0.35 0.02 0.00 -0.42 0.00 0.00 57.16 57.21 1a9m n GLU 35 Cb 0.53 -1.95 0.00 0.00 -0.57 0.00 0.00 31.44 29.45 1a9m n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1a9m s MET 36 N 0.28 0.36 -0.14 3.49 0.23 -1.26 -5.06 119.30 117.19 1a9m s MET 36 Ca 0.84 -0.21 -0.01 0.00 -1.03 0.00 0.00 55.69 55.27 1a9m s MET 36 Cb -0.98 0.11 -0.02 0.00 -1.53 0.00 0.00 34.83 32.41 1a9m s MET 36 CO 0.49 -0.16 -0.11 -1.12 -2.03 0.00 0.00 175.02 172.09 1a9m s SER 37 N -3.23 4.17 0.38 -1.18 0.01 -1.26 -5.02 113.70 107.57 1a9m s SER 37 Ca 0.19 -0.30 0.08 0.00 1.31 0.00 0.00 55.95 57.22 1a9m s SER 37 Cb 0.04 -1.65 -0.04 0.00 0.21 0.00 0.00 66.02 64.58 1a9m s SER 37 CO -0.03 0.14 0.25 -0.76 0.41 0.00 0.00 173.24 173.25 1a9m s LEU 38 N 0.49 3.32 0.00 2.44 2.01 -1.26 -5.03 118.68 120.65 1a9m s LEU 38 Ca -0.08 -0.79 0.00 0.00 0.01 0.00 0.00 54.13 53.27 1a9m s LEU 38 Cb -0.15 -1.85 0.00 0.00 0.01 0.00 0.00 46.19 44.20 1a9m s LEU 38 CO 0.04 -0.47 0.81 -0.81 1.01 0.00 0.00 176.35 176.92 1a9m n PRO 39 N -1.33 0.53 -1.69 1.29 -0.04 -1.26 -4.89 135.00 127.61 1a9m n PRO 39 Ca -0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 63.50 63.45 1a9m n PRO 39 Cb 0.62 -1.24 0.00 0.00 -0.04 0.00 0.00 33.50 32.85 1a9m n PRO 39 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1a9m n GLY 40 N 1.27 1.39 3.76 0.55 0.00 -1.26 -5.15 105.19 105.75 1a9m n GLY 40 Ca 0.00 -0.98 -0.39 0.00 0.00 0.00 0.00 46.02 44.65 1a9m n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1a9m s ARG 41 N -2.01 4.67 0.26 1.61 3.00 -1.26 -5.07 118.95 120.15 1a9m s ARG 41 Ca 0.03 1.48 0.12 0.00 0.00 0.00 0.00 55.73 57.36 1a9m s ARG 41 Cb -0.01 -3.03 -0.05 0.00 0.00 0.00 0.00 34.95 31.86 1a9m s ARG 41 CO 0.01 0.33 -0.19 1.67 0.00 0.00 0.00 175.30 177.12 1a9m s TRP 42 N -1.37 2.32 0.22 -0.53 1.48 -1.26 -4.66 118.94 115.13 1a9m s TRP 42 Ca 0.46 -0.33 0.09 0.00 -1.06 0.00 0.00 56.10 55.26 1a9m s TRP 42 Cb -0.24 -1.03 -0.05 0.00 -1.16 0.00 0.00 33.47 30.99 1a9m s TRP 42 CO 0.30 0.68 -0.16 0.15 -4.06 0.00 0.00 176.95 173.86 1a9m s LYS 43 N -3.37 1.40 0.31 3.25 1.02 -0.50 -4.92 119.74 116.92 1a9m s LYS 43 Ca 0.29 -1.62 -0.18 0.00 0.02 0.00 0.00 55.97 54.48 1a9m s LYS 43 Cb -0.06 -1.26 -0.09 0.00 -0.52 0.00 0.00 37.83 35.90 1a9m s LYS 43 CO 0.14 0.22 0.78 -1.25 -0.92 0.00 0.00 175.35 174.32 1a9m s PRO 44 N -3.58 4.15 0.04 -1.68 0.04 -1.26 -0.57 135.00 132.13 1a9m s PRO 44 Ca 0.24 0.84 -0.12 0.00 0.04 0.00 0.00 61.00 61.99 1a9m s PRO 44 Cb -0.02 -2.55 0.01 0.00 0.04 0.00 0.00 34.50 31.98 1a9m s PRO 44 CO 0.08 0.21 0.26 0.21 0.04 0.00 0.00 177.00 177.81 1a9m s LYS 45 N -2.65 0.77 -0.12 4.56 2.20 -0.88 -4.84 119.74 118.78 1a9m s LYS 45 Ca 0.52 -0.55 0.03 0.00 -0.36 0.00 0.00 55.97 55.61 1a9m s LYS 45 Cb -0.12 0.33 0.01 0.00 -1.51 0.00 0.00 37.83 36.53 1a9m s LYS 45 CO 0.18 -0.24 -0.21 -1.64 -0.36 0.00 0.00 175.35 173.08 1a9m s MET 46 N -2.54 2.85 0.23 4.03 -1.94 -1.26 -0.73 119.30 119.94 1a9m s MET 46 Ca -0.05 -0.80 0.11 0.00 -1.71 0.00 0.00 55.69 53.24 1a9m s MET 46 Cb -0.01 -2.26 -0.05 0.00 2.01 0.00 0.00 34.83 34.53 1a9m s MET 46 CO -0.03 0.05 -0.20 0.96 -0.01 0.00 0.00 175.02 175.79 1a9m s ILE 47 N 0.66 2.55 -0.15 2.53 -4.36 0.22 -4.95 121.20 117.69 1a9m s ILE 47 Ca -0.12 -2.12 0.00 0.00 -0.26 0.00 0.00 60.65 58.15 1a9m s ILE 47 Cb -0.16 -2.28 -0.00 0.00 1.25 0.00 0.00 42.46 41.26 1a9m s ILE 47 CO 0.02 -0.24 -0.15 -2.28 0.24 0.00 0.00 174.94 172.54 1a9m s HIS 48 N -2.02 2.79 0.00 1.37 5.65 -1.26 -0.80 115.29 121.01 1a9m s HIS 48 Ca 0.25 -1.00 0.00 0.00 0.25 0.00 0.00 55.06 54.56 1a9m s HIS 48 Cb -0.07 -1.89 0.00 0.00 -1.18 0.00 0.00 32.58 29.44 1a9m s HIS 48 CO 0.13 -0.45 0.00 0.41 -0.65 0.00 0.00 174.74 174.18 1a9m n GLY 49 N 4.02 4.28 0.23 1.59 0.00 0.99 -5.00 105.19 111.30 1a9m n GLY 49 Ca -0.19 -2.17 -0.13 0.00 0.00 0.00 0.00 46.02 43.53 1a9m n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1a9m h ILE 50 N 0.71 1.29 -0.00 -0.61 2.10 -2.03 -3.13 117.51 115.84 1a9m h ILE 50 Ca 0.00 -1.45 0.00 0.00 1.08 0.00 0.00 64.86 64.49 1a9m h ILE 50 Cb 0.00 1.50 0.00 0.00 -1.09 0.00 0.00 36.82 37.23 1a9m h ILE 50 CO 0.00 0.47 -0.04 0.61 -1.08 0.00 0.00 178.15 178.11 1a9m n GLY 51 N 0.12 -0.96 0.00 8.18 0.00 -1.26 -5.02 105.19 106.24 1a9m n GLY 51 Ca -0.03 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.76 1a9m n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a9m n GLY 52 N 1.19 0.90 3.86 -0.02 0.00 -1.19 -5.12 105.19 104.81 1a9m n GLY 52 Ca 0.18 -1.79 -0.31 0.00 0.00 0.00 0.00 46.02 44.09 1a9m n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1a9m s PHE 53 N -3.28 3.39 0.02 1.61 0.40 -1.26 -0.00 117.98 118.85 1a9m s PHE 53 Ca 0.00 0.19 0.01 0.00 -0.60 0.00 0.00 56.93 56.53 1a9m s PHE 53 Cb 0.00 -1.71 -0.02 0.00 0.51 0.00 0.00 43.02 41.80 1a9m s PHE 53 CO 0.00 0.57 -0.04 0.96 0.70 0.00 0.00 175.22 177.40 1a9m s ILE 54 N -1.44 0.25 -0.07 0.64 -4.36 0.02 -4.97 121.20 111.27 1a9m s ILE 54 Ca 0.32 -0.72 -0.17 0.00 -0.26 0.00 0.00 60.65 59.82 1a9m s ILE 54 Cb -0.13 -0.33 -0.05 0.00 1.25 0.00 0.00 42.46 43.21 1a9m s ILE 54 CO 0.25 -0.31 0.46 -0.54 0.24 0.00 0.00 174.94 175.04 1a9m s LYS 55 N -1.08 4.21 0.36 0.37 1.02 -1.26 -0.61 119.74 122.75 1a9m s LYS 55 Ca -0.09 0.46 0.04 0.00 0.02 0.00 0.00 55.97 56.39 1a9m s LYS 55 Cb -0.07 -3.36 -0.05 0.00 -0.52 0.00 0.00 37.83 33.83 1a9m s LYS 55 CO -0.00 0.35 0.07 0.14 -0.92 0.00 0.00 175.35 174.98 1a9m s VAL 56 N -0.01 1.10 -0.30 3.17 -7.23 0.09 -4.63 120.40 112.60 1a9m s VAL 56 Ca 0.25 -2.00 -0.05 0.00 -1.81 0.00 0.00 61.98 58.37 1a9m s VAL 56 Cb -0.16 -2.67 0.03 0.00 0.56 0.00 0.00 36.38 34.14 1a9m s VAL 56 CO 0.12 0.00 0.05 -0.13 -0.31 0.00 0.00 175.10 174.82 1a9m s ARG 57 N -3.84 2.83 -0.08 4.82 0.52 0.53 -2.08 118.95 121.65 1a9m s ARG 57 Ca 0.32 -1.02 -0.25 0.00 -0.52 0.00 0.00 55.73 54.26 1a9m s ARG 57 Cb 0.07 -3.29 -0.03 0.00 0.52 0.00 0.00 34.95 32.23 1a9m s ARG 57 CO 0.15 -0.51 0.78 -1.14 0.02 0.00 0.00 175.30 174.60 1a9m s GLN 58 N 1.40 4.42 0.02 3.54 0.74 0.26 -1.44 119.66 128.61 1a9m s GLN 58 Ca -0.00 1.01 0.08 0.00 0.05 0.00 0.00 55.36 56.50 1a9m s GLN 58 Cb -0.18 -3.48 -0.02 0.00 1.10 0.00 0.00 33.01 30.42 1a9m s GLN 58 CO 0.01 -0.06 -0.23 0.71 -0.55 0.00 0.00 175.29 175.17 1a9m s TYR 59 N 1.18 2.02 0.36 1.67 1.51 -0.74 -1.41 117.35 121.93 1a9m s TYR 59 Ca 0.40 -0.39 0.09 0.00 -1.01 0.00 0.00 57.07 56.16 1a9m s TYR 59 Cb -0.18 -1.24 -0.06 0.00 -0.11 0.00 0.00 41.96 40.37 1a9m s TYR 59 CO 0.19 0.06 0.02 -0.51 -1.11 0.00 0.00 175.55 174.20 1a9m s ASP 60 N -0.98 4.10 -1.42 2.29 1.11 -1.26 -1.50 116.67 119.01 1a9m s ASP 60 Ca 0.09 -1.09 -0.09 0.00 0.18 0.00 0.00 52.55 51.64 1a9m s ASP 60 Cb -0.09 -0.48 0.06 0.00 1.07 0.00 0.00 42.92 43.48 1a9m s ASP 60 CO 0.01 -0.31 0.66 0.00 1.18 0.00 0.00 175.17 176.71 1a9m n GLN 61 N -0.97 -4.41 -3.05 8.23 1.13 -1.21 -4.88 117.38 112.22 1a9m n GLN 61 Ca -0.04 0.63 -0.40 0.00 -1.94 0.00 0.00 57.00 55.25 1a9m n GLN 61 Cb 0.63 -5.43 -0.05 0.00 0.11 0.00 0.00 30.24 25.51 1a9m n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1a9m s ILE 62 N -3.10 5.04 -0.18 5.09 -1.09 -0.12 -4.64 121.20 122.20 1a9m s ILE 62 Ca 0.45 1.44 -0.17 0.00 -2.23 0.00 0.00 60.65 60.13 1a9m s ILE 62 Cb -0.22 -4.04 -0.04 0.00 -1.58 0.00 0.00 42.46 36.58 1a9m s ILE 62 CO 0.55 0.26 0.45 -0.22 -1.23 0.00 0.00 174.94 174.75 1a9m s LEU 63 N 0.74 4.19 0.02 2.97 2.96 -1.26 -0.21 118.68 128.09 1a9m s LEU 63 Ca 0.37 0.63 0.02 0.00 -0.22 0.00 0.00 54.13 54.93 1a9m s LEU 63 Cb -0.18 -2.61 -0.02 0.00 0.50 0.00 0.00 46.19 43.89 1a9m s LEU 63 CO 0.18 -0.08 -0.06 -0.51 -1.32 0.00 0.00 176.35 174.56 1a9m s ILE 64 N 1.21 0.41 -0.04 6.68 2.07 -0.02 -4.17 121.20 127.34 1a9m s ILE 64 Ca 0.22 -0.75 0.03 0.00 -1.41 0.00 0.00 60.65 58.74 1a9m s ILE 64 Cb -0.15 -0.45 -0.03 0.00 0.13 0.00 0.00 42.46 41.96 1a9m s ILE 64 CO 0.09 -0.24 -0.11 -0.70 -1.91 0.00 0.00 174.94 172.07 1a9m s GLU 65 N -1.06 2.55 -0.14 3.50 2.12 -0.76 0.14 118.70 125.07 1a9m s GLU 65 Ca -0.07 -0.67 -0.01 0.00 0.36 0.00 0.00 54.97 54.58 1a9m s GLU 65 Cb -0.07 -2.44 0.03 0.00 0.26 0.00 0.00 34.13 31.91 1a9m s GLU 65 CO 0.00 0.63 -0.05 0.42 -0.54 0.00 0.00 175.26 175.72 1a9m s ILE 66 N -0.80 0.93 -1.16 -3.70 1.01 0.34 -1.74 121.20 116.08 1a9m s ILE 66 Ca 0.13 -0.39 -0.21 0.00 0.00 0.00 0.00 60.65 60.17 1a9m s ILE 66 Cb -0.11 -1.07 0.03 0.00 0.01 0.00 0.00 42.46 41.32 1a9m s ILE 66 CO 0.02 0.21 0.40 0.00 0.00 0.00 0.00 174.94 175.57 1a9m n GLY 68 N -2.10 1.48 3.48 0.00 0.00 -1.26 -4.99 105.19 101.79 1a9m n GLY 68 Ca -0.16 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.48 1a9m n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1a9m s HIS 69 N -3.32 3.15 0.20 1.61 4.02 0.16 -5.08 115.29 116.03 1a9m s HIS 69 Ca 0.00 -0.34 -0.21 0.00 1.02 0.00 0.00 55.06 55.53 1a9m s HIS 69 Cb 0.00 -2.32 -0.08 0.00 -1.02 0.00 0.00 32.58 29.16 1a9m s HIS 69 CO 0.00 -0.35 0.73 0.15 1.02 0.00 0.00 174.74 176.29 1a9m s LYS 70 N 1.65 4.33 0.13 1.40 1.02 -1.26 0.13 119.74 127.14 1a9m s LYS 70 Ca 0.06 0.94 0.04 0.00 0.02 0.00 0.00 55.97 57.02 1a9m s LYS 70 Cb -0.16 -3.00 -0.04 0.00 -0.52 0.00 0.00 37.83 34.10 1a9m s LYS 70 CO 0.07 0.46 -0.09 0.00 -0.92 0.00 0.00 175.35 174.86 1a9m s ALA 71 N -1.40 1.31 -0.03 5.17 0.00 0.38 -4.93 121.76 122.26 1a9m s ALA 71 Ca 0.40 -1.44 0.01 0.00 0.00 0.00 0.00 51.96 50.92 1a9m s ALA 71 Cb -0.19 0.08 0.02 0.00 0.00 0.00 0.00 23.12 23.03 1a9m s ALA 71 CO 0.22 -0.13 -0.02 0.42 0.00 0.00 0.00 175.76 176.25 1a9m s ILE 72 N -3.39 0.31 -1.48 0.00 1.01 -1.26 -0.84 121.20 115.55 1a9m s ILE 72 Ca 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 60.65 60.78 1a9m s ILE 72 Cb 0.03 -0.36 0.00 0.00 0.01 0.00 0.00 42.46 42.14 1a9m s ILE 72 CO -0.01 0.16 0.00 0.61 0.00 0.00 0.00 174.94 175.70 1a9m n GLY 73 N 3.93 -1.45 3.73 6.18 0.00 0.71 -4.85 105.19 113.44 1a9m n GLY 73 Ca -0.25 -1.01 -0.42 0.00 0.00 0.00 0.00 46.02 44.35 1a9m n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a9m s THR 74 N -2.54 3.37 -0.05 2.61 2.01 -1.26 -0.95 115.64 118.83 1a9m s THR 74 Ca 0.00 1.08 0.02 0.00 0.31 0.00 0.00 61.69 63.11 1a9m s THR 74 Cb 0.00 -3.69 0.01 0.00 0.01 0.00 0.00 72.50 68.83 1a9m s THR 74 CO 0.00 0.14 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.27 1a9m s VAL 75 N 0.39 0.98 -0.15 3.82 1.01 -0.56 -4.60 120.40 121.30 1a9m s VAL 75 Ca 0.58 -0.41 -0.06 0.00 0.00 0.00 0.00 61.98 62.09 1a9m s VAL 75 Cb -0.35 -0.90 -0.04 0.00 0.00 0.00 0.00 36.38 35.09 1a9m s VAL 75 CO 0.35 0.31 0.05 -0.76 0.00 0.00 0.00 175.10 175.05 1a9m s LEU 76 N 0.55 3.77 -0.17 3.92 1.43 -0.06 -1.80 118.68 126.32 1a9m s LEU 76 Ca -0.11 0.12 -0.02 0.00 -1.03 0.00 0.00 54.13 53.09 1a9m s LEU 76 Cb -0.14 -1.92 -0.01 0.00 0.03 0.00 0.00 46.19 44.15 1a9m s LEU 76 CO 0.02 0.25 -0.09 -0.69 0.23 0.00 0.00 176.35 176.08 1a9m s VAL 77 N -0.08 3.29 0.08 -1.59 1.01 -0.52 0.24 120.40 122.83 1a9m s VAL 77 Ca 0.06 -0.56 -0.12 0.00 0.00 0.00 0.00 61.98 61.37 1a9m s VAL 77 Cb -0.12 -2.43 0.04 0.00 0.00 0.00 0.00 36.38 33.86 1a9m s VAL 77 CO 0.01 0.48 0.55 0.61 0.00 0.00 0.00 175.10 176.76 1a9m n GLY 78 N 3.98 0.88 2.92 4.51 0.00 -0.64 -0.35 105.19 116.49 1a9m n GLY 78 Ca -0.18 -1.03 -0.42 0.00 0.00 0.00 0.00 46.02 44.39 1a9m n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1a9m n PRO 79 N -0.39 2.33 -3.90 1.61 -0.04 -1.26 -3.55 135.00 129.80 1a9m n PRO 79 Ca -0.01 -2.34 -0.33 0.00 -0.04 0.00 0.00 63.50 60.78 1a9m n PRO 79 Cb 0.30 -3.17 -0.05 0.00 -0.04 0.00 0.00 33.50 30.54 1a9m n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1a9m s THR 80 N 4.09 5.43 0.09 0.52 -1.32 -1.26 -5.01 115.64 118.19 1a9m s THR 80 Ca 0.52 -0.17 0.29 0.00 -1.21 0.00 0.00 61.69 61.12 1a9m s THR 80 Cb 0.13 -3.55 0.33 0.00 -1.51 0.00 0.00 72.50 67.90 1a9m s THR 80 CO -0.00 0.31 1.90 -0.65 -2.21 0.00 0.00 174.62 173.98 1a9m h PRO 81 N 3.77 0.00 -2.99 7.08 0.11 -1.98 -3.45 132.00 134.54 1a9m h PRO 81 Ca -0.49 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.55 1a9m h PRO 81 Cb 1.19 0.00 -0.17 0.00 0.11 0.00 0.00 31.00 32.13 1a9m h PRO 81 CO 0.69 0.09 -0.09 0.08 -0.21 0.00 0.00 178.00 178.56 1a9m s VAL 82 N -3.65 0.05 0.15 3.15 1.01 -1.26 -5.10 120.40 114.76 1a9m s VAL 82 Ca 0.01 -0.43 -0.30 0.00 0.00 0.00 0.00 61.98 61.26 1a9m s VAL 82 Cb 0.09 -0.94 -0.08 0.00 0.00 0.00 0.00 36.38 35.45 1a9m s VAL 82 CO 0.59 -0.24 1.26 0.20 0.00 0.00 0.00 175.10 176.91 1a9m s ASN 83 N -1.97 6.99 -0.11 3.32 0.01 -1.26 -4.74 114.94 117.18 1a9m s ASN 83 Ca -0.06 2.26 0.03 0.00 -0.71 0.00 0.00 52.86 54.38 1a9m s ASN 83 Cb -0.01 -2.60 0.01 0.00 0.41 0.00 0.00 41.25 39.06 1a9m s ASN 83 CO -0.02 -0.48 -0.20 -0.63 -1.51 0.00 0.00 177.10 174.26 1a9m s ILE 84 N 0.39 1.86 -0.42 0.60 1.01 0.54 -1.36 121.20 123.82 1a9m s ILE 84 Ca 0.57 -0.88 -0.15 0.00 0.00 0.00 0.00 60.65 60.19 1a9m s ILE 84 Cb -0.34 -1.64 0.03 0.00 0.01 0.00 0.00 42.46 40.52 1a9m s ILE 84 CO 0.35 0.51 0.31 -0.63 0.00 0.00 0.00 174.94 175.48 1a9m s ILE 85 N 0.67 5.24 0.77 2.92 -1.09 -0.57 -1.26 121.20 127.89 1a9m s ILE 85 Ca -0.12 -0.72 -0.07 0.00 -2.23 0.00 0.00 60.65 57.52 1a9m s ILE 85 Cb -0.16 -3.94 0.16 0.00 -1.58 0.00 0.00 42.46 36.94 1a9m s ILE 85 CO 0.02 -0.34 1.05 0.61 -1.23 0.00 0.00 174.94 175.05 1a9m n GLY 86 N 5.16 -0.25 0.27 6.18 0.00 -1.05 -1.65 105.19 113.85 1a9m n GLY 86 Ca -0.11 -1.89 0.10 0.00 0.00 0.00 0.00 46.02 44.12 1a9m n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1a9m h ARG 87 N 0.00 0.00 -0.62 1.61 3.08 -0.50 -1.39 114.38 116.56 1a9m h ARG 87 Ca -0.34 0.00 0.12 0.00 0.07 0.00 0.00 59.98 59.82 1a9m h ARG 87 Cb 1.11 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 31.12 1a9m h ARG 87 CO 0.31 0.03 0.42 -2.95 -1.07 0.00 0.00 179.97 176.71 1a9m h ASN 88 N 0.00 0.33 0.00 7.04 -1.07 -1.60 0.29 115.58 120.57 1a9m h ASN 88 Ca -0.00 0.01 -0.04 0.00 0.07 0.00 0.00 56.30 56.34 1a9m h ASN 88 Cb 0.06 -0.06 -0.01 0.00 -2.07 0.00 0.00 38.32 36.24 1a9m h ASN 88 CO 0.00 0.19 -1.95 0.18 0.07 0.00 0.00 177.43 175.93 1a9m n LEU 89 N -4.46 0.00 -0.11 6.14 4.77 -0.82 -4.03 117.00 118.48 1a9m n LEU 89 Ca 0.11 0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.98 1a9m n LEU 89 Cb 0.43 0.06 -0.03 0.00 -2.33 0.00 0.00 43.42 41.55 1a9m n LEU 89 CO 0.34 0.06 0.75 -0.07 -1.33 0.00 0.00 177.39 177.14 1a9m h LEU 90 N 0.00 0.60 -1.18 2.23 3.38 -0.56 -2.33 115.31 117.45 1a9m h LEU 90 Ca -0.06 -0.33 0.05 0.00 0.09 0.00 0.00 57.88 57.63 1a9m h LEU 90 Cb 1.06 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 41.59 1a9m h LEU 90 CO 0.00 0.78 0.56 0.71 0.09 0.00 0.00 178.44 180.59 1a9m h THR 91 N 0.40 1.10 -0.65 0.22 1.35 -1.15 -2.18 112.91 112.00 1a9m h THR 91 Ca 0.09 -0.35 -0.07 0.00 -0.55 0.00 0.00 66.41 65.53 1a9m h THR 91 Cb 0.49 -0.01 -0.03 0.00 -1.73 0.00 0.00 68.15 66.87 1a9m h THR 91 CO 0.02 0.19 0.14 1.56 -0.25 0.00 0.00 175.52 177.18 1a9m h GLN 92 N 1.03 1.05 -0.01 4.72 4.20 -1.61 -3.07 115.11 121.41 1a9m h GLN 92 Ca 0.36 -0.25 0.00 0.00 0.06 0.00 0.00 58.65 58.82 1a9m h GLN 92 Cb 0.11 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 27.75 1a9m h GLN 92 CO -0.12 0.94 -0.08 0.44 -0.67 0.00 0.00 178.83 179.34 1a9m n ILE 93 N -4.23 0.00 -0.39 2.54 -5.35 -0.91 -4.93 119.36 106.08 1a9m n ILE 93 Ca 0.05 -0.09 0.00 0.00 -0.27 0.00 0.00 62.75 62.44 1a9m n ILE 93 Cb 0.26 -0.04 0.00 0.00 -1.74 0.00 0.00 39.64 38.12 1a9m n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1a9m n GLY 94 N 1.22 0.78 3.75 3.28 0.00 -1.03 -5.06 105.19 108.14 1a9m n GLY 94 Ca 0.17 -0.22 -0.41 0.00 0.00 0.00 0.00 46.02 45.56 1a9m n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a9m s THR 96 N -0.56 0.11 -0.14 0.00 -4.23 -1.26 -4.70 115.64 104.85 1a9m s THR 96 Ca 0.52 -1.82 -0.04 0.00 -1.18 0.00 0.00 61.69 59.16 1a9m s THR 96 Cb -0.37 -1.96 -0.03 0.00 1.34 0.00 0.00 72.50 71.48 1a9m s THR 96 CO 0.44 -0.49 0.01 -0.22 -0.54 0.00 0.00 174.62 173.81 1a9m s LEU 97 N -3.02 3.53 -0.02 4.79 2.96 -1.26 -5.10 118.68 120.56 1a9m s LEU 97 Ca 0.21 0.02 0.01 0.00 -0.22 0.00 0.00 54.13 54.16 1a9m s LEU 97 Cb 0.07 -1.85 0.01 0.00 0.50 0.00 0.00 46.19 44.92 1a9m s LEU 97 CO 0.00 0.24 -0.03 0.20 -1.32 0.00 0.00 176.35 175.44 1a9m s ASN 98 N -0.02 0.60 0.00 3.68 -0.87 -1.26 -5.29 114.94 111.78 1a9m s ASN 98 Ca 0.03 -0.08 0.00 0.00 -1.57 0.00 0.00 52.86 51.25 1a9m s ASN 98 Cb -0.13 -0.21 0.00 0.00 -0.02 0.00 0.00 41.25 40.89 1a9m s ASN 98 CO 0.02 -0.02 0.00 2.22 -2.57 0.00 0.00 177.10 176.75