#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aw3 n LYS 2 N 0.00 0.00 -0.03 0.11 4.01 -1.26 -4.40 118.16 116.59 1aw3 n LYS 2 Ca 0.00 0.00 -0.03 0.00 -0.51 0.00 0.00 58.31 57.77 1aw3 n LYS 2 Cb 0.00 0.00 -0.01 0.00 -0.51 0.00 0.00 35.03 34.51 1aw3 n LYS 2 CO 0.00 0.00 0.00 -0.25 -1.11 0.00 0.00 177.40 176.04 1aw3 n ASP 3 N 2.88 0.65 0.00 4.39 8.00 -1.26 -5.04 116.55 126.17 1aw3 n ASP 3 Ca 0.00 0.15 0.00 0.00 0.71 0.00 0.00 54.79 55.65 1aw3 n ASP 3 Cb 0.00 -0.59 0.00 0.00 -0.02 0.00 0.00 41.12 40.51 1aw3 n ASP 3 CO 0.00 0.00 0.00 0.52 -0.39 0.00 0.00 177.20 177.33 1aw3 n VAL 4 N -3.15 0.00 -3.71 2.53 0.31 -1.26 -5.09 118.33 107.95 1aw3 n VAL 4 Ca -0.04 0.00 -0.28 0.00 -0.01 0.00 0.00 64.34 64.01 1aw3 n VAL 4 Cb 0.16 0.00 -0.11 0.00 -0.91 0.00 0.00 33.84 32.98 1aw3 n VAL 4 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 1aw3 s LYS 5 N 2.95 1.83 -0.46 5.55 3.01 -1.19 -4.90 119.74 126.52 1aw3 s LYS 5 Ca 0.00 -2.80 -0.27 0.00 -1.01 0.00 0.00 55.97 51.90 1aw3 s LYS 5 Cb 0.00 -2.65 -0.05 0.00 -1.01 0.00 0.00 37.83 34.12 1aw3 s LYS 5 CO 0.00 -1.31 2.23 0.71 0.51 0.00 0.00 175.35 177.50 1aw3 s TYR 6 N -0.76 1.25 -0.01 3.18 2.02 -1.26 -1.71 117.35 120.06 1aw3 s TYR 6 Ca 0.27 1.20 0.02 0.00 -0.37 0.00 0.00 57.07 58.18 1aw3 s TYR 6 Cb -0.04 -3.77 -0.03 0.00 -0.40 0.00 0.00 41.96 37.72 1aw3 s TYR 6 CO -0.16 -2.76 -0.04 0.71 -1.57 0.00 0.00 175.55 171.73 1aw3 s TYR 7 N 10.65 2.98 0.58 2.71 2.02 -0.07 -4.67 117.35 131.55 1aw3 s TYR 7 Ca 0.91 0.03 -0.09 0.00 -0.37 0.00 0.00 57.07 57.55 1aw3 s TYR 7 Cb -0.19 -1.65 -0.03 0.00 -0.40 0.00 0.00 41.96 39.69 1aw3 s TYR 7 CO 0.27 0.41 0.94 0.95 -1.57 0.00 0.00 175.55 176.55 1aw3 s THR 8 N -1.01 4.61 0.12 -0.71 -4.23 -1.26 -0.52 115.64 112.64 1aw3 s THR 8 Ca 0.17 0.55 -0.24 0.00 -1.18 0.00 0.00 61.69 61.00 1aw3 s THR 8 Cb -0.11 -3.81 -0.06 0.00 1.34 0.00 0.00 72.50 69.86 1aw3 s THR 8 CO 0.08 -0.96 1.67 -0.07 -0.54 0.00 0.00 174.62 174.80 1aw3 h LEU 9 N -0.14 -0.49 -0.50 4.79 -0.00 -1.98 -0.98 115.31 116.01 1aw3 h LEU 9 Ca -0.45 0.07 0.04 0.00 -0.00 0.00 0.00 57.88 57.54 1aw3 h LEU 9 Cb 1.20 0.21 -0.04 0.00 -0.00 0.00 0.00 40.66 42.03 1aw3 h LEU 9 CO 0.62 -0.22 0.26 -0.08 -0.00 0.00 0.00 178.44 179.02 1aw3 h GLU 10 N -0.26 0.50 0.28 1.13 4.81 -1.98 0.19 114.58 119.25 1aw3 h GLU 10 Ca 0.06 -0.03 0.01 0.00 -0.13 0.00 0.00 59.36 59.27 1aw3 h GLU 10 Cb 0.34 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.58 1aw3 h GLU 10 CO -0.18 0.33 -0.38 1.49 -0.73 0.00 0.00 179.01 179.55 1aw3 h GLU 11 N 0.52 -0.68 -0.84 1.92 4.57 -1.85 -1.55 114.58 116.66 1aw3 h GLU 11 Ca 0.22 0.05 0.05 0.00 -1.18 0.00 0.00 59.36 58.49 1aw3 h GLU 11 Cb 0.11 0.16 -0.05 0.00 -0.16 0.00 0.00 28.75 28.80 1aw3 h GLU 11 CO -0.14 -0.46 0.55 0.82 -1.18 0.00 0.00 179.01 178.60 1aw3 h ILE 12 N -0.71 1.10 0.00 2.32 2.04 -0.67 -0.10 117.51 121.49 1aw3 h ILE 12 Ca -0.01 -0.34 -0.02 0.00 1.00 0.00 0.00 64.86 65.49 1aw3 h ILE 12 Cb 0.67 0.02 -0.00 0.00 -0.74 0.00 0.00 36.82 36.77 1aw3 h ILE 12 CO -0.13 0.18 -0.09 -0.61 0.00 0.00 0.00 178.15 177.51 1aw3 h GLN 13 N 0.99 0.00 -0.39 2.37 4.15 -0.05 -0.01 115.11 122.17 1aw3 h GLN 13 Ca 0.34 0.00 -0.08 0.00 0.77 0.00 0.00 58.65 59.68 1aw3 h GLN 13 Cb 0.11 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.79 1aw3 h GLN 13 CO -0.11 0.09 -0.07 0.87 -1.93 0.00 0.00 178.83 177.67 1aw3 h LYS 14 N 0.00 0.73 -3.98 1.69 6.56 -0.03 -3.36 116.57 118.19 1aw3 h LYS 14 Ca -0.00 -0.27 -0.60 0.00 -1.06 0.00 0.00 60.65 58.71 1aw3 h LYS 14 Cb 0.20 -0.05 0.02 0.00 -0.57 0.00 0.00 32.23 31.83 1aw3 h LYS 14 CO 0.01 0.87 2.73 0.72 -2.06 0.00 0.00 179.45 181.72 1aw3 n HIS 15 N -4.38 2.20 -0.50 -1.35 8.25 -0.02 -3.66 115.22 115.77 1aw3 n HIS 15 Ca -0.01 -2.25 0.00 0.00 -0.26 0.00 0.00 57.72 55.20 1aw3 n HIS 15 Cb 0.34 -1.98 0.00 0.00 1.12 0.00 0.00 29.99 29.47 1aw3 n HIS 15 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 1aw3 n LYS 16 N 5.80 0.40 0.00 -0.41 2.85 -1.17 -2.34 118.16 123.29 1aw3 n LYS 16 Ca 0.52 -0.06 0.00 0.00 -1.05 0.00 0.00 58.31 57.72 1aw3 n LYS 16 Cb 0.32 -0.41 0.00 0.00 -0.65 0.00 0.00 35.03 34.29 1aw3 n LYS 16 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1aw3 n ASP 17 N -0.08 -0.49 0.00 -5.58 2.03 -1.24 -4.79 116.55 106.40 1aw3 n ASP 17 Ca 0.00 -0.71 0.00 0.00 0.52 0.00 0.00 54.79 54.60 1aw3 n ASP 17 Cb 0.12 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.52 1aw3 n ASP 17 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1aw3 n SER 18 N -2.86 0.00 -2.54 1.67 2.88 -1.26 -3.18 113.62 108.33 1aw3 n SER 18 Ca 0.00 0.00 -0.02 0.00 -1.33 0.00 0.00 58.87 57.52 1aw3 n SER 18 Cb 0.00 0.00 0.09 0.00 -0.75 0.00 0.00 64.21 63.55 1aw3 n SER 18 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1aw3 n LYS 19 N -1.58 1.31 -3.00 -1.46 4.81 -1.26 -4.95 118.16 112.03 1aw3 n LYS 19 Ca 0.00 -1.83 -0.17 0.00 -0.87 0.00 0.00 58.31 55.44 1aw3 n LYS 19 Cb 0.00 -0.12 -0.02 0.00 0.02 0.00 0.00 35.03 34.91 1aw3 n LYS 19 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1aw3 n SER 20 N -1.11 -1.30 -4.56 3.14 2.88 -1.19 -4.99 113.62 106.49 1aw3 n SER 20 Ca -0.11 -2.94 -0.40 0.00 -1.33 0.00 0.00 58.87 54.08 1aw3 n SER 20 Cb 0.85 0.50 -0.03 0.00 -0.75 0.00 0.00 64.21 64.78 1aw3 n SER 20 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 1aw3 s THR 21 N -0.25 3.91 0.39 2.46 2.01 -1.26 -3.04 115.64 119.85 1aw3 s THR 21 Ca 0.33 -0.83 -0.03 0.00 0.31 0.00 0.00 61.69 61.47 1aw3 s THR 21 Cb 0.18 -5.01 -0.04 0.00 0.01 0.00 0.00 72.50 67.64 1aw3 s THR 21 CO -0.17 -1.89 0.65 0.26 -0.69 0.00 0.00 174.62 172.78 1aw3 s TRP 22 N 5.23 3.52 0.02 4.92 0.52 -0.99 -1.33 118.94 130.83 1aw3 s TRP 22 Ca 0.48 0.62 -0.15 0.00 0.02 0.00 0.00 56.10 57.07 1aw3 s TRP 22 Cb -0.00 -2.12 0.03 0.00 -1.15 0.00 0.00 33.47 30.22 1aw3 s TRP 22 CO -0.08 -0.03 0.34 0.14 0.02 0.00 0.00 176.95 177.34 1aw3 s VAL 23 N -2.43 0.07 -0.28 4.03 -7.23 -0.62 0.27 120.40 114.20 1aw3 s VAL 23 Ca 0.44 -0.54 -0.04 0.00 -1.81 0.00 0.00 61.98 60.03 1aw3 s VAL 23 Cb -0.10 -0.81 0.03 0.00 0.56 0.00 0.00 36.38 36.06 1aw3 s VAL 23 CO 0.38 -0.30 0.02 0.27 -0.31 0.00 0.00 175.10 175.16 1aw3 s ILE 24 N -1.98 3.38 -0.32 -0.62 -5.25 -0.84 -1.01 121.20 114.56 1aw3 s ILE 24 Ca -0.09 -0.99 0.03 0.00 -0.99 0.00 0.00 60.65 58.61 1aw3 s ILE 24 Cb -0.03 -2.79 0.09 0.00 2.95 0.00 0.00 42.46 42.68 1aw3 s ILE 24 CO 0.01 0.05 0.01 -0.76 -1.79 0.00 0.00 174.94 172.46 1aw3 s LEU 25 N 1.38 4.33 -0.86 0.37 1.43 -0.09 -2.89 118.68 122.35 1aw3 s LEU 25 Ca -0.00 -1.86 -0.04 0.00 -1.03 0.00 0.00 54.13 51.20 1aw3 s LEU 25 Cb -0.18 -1.62 -0.02 0.00 0.03 0.00 0.00 46.19 44.40 1aw3 s LEU 25 CO -0.01 -0.32 0.75 1.41 0.23 0.00 0.00 176.35 178.41 1aw3 n HIS 26 N 4.35 -2.67 -0.16 0.29 8.25 -1.26 -3.14 115.22 120.88 1aw3 n HIS 26 Ca -0.03 0.97 0.00 0.00 -0.26 0.00 0.00 57.72 58.40 1aw3 n HIS 26 Cb 0.42 -3.93 0.00 0.00 1.12 0.00 0.00 29.99 27.60 1aw3 n HIS 26 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1aw3 n HIS 27 N -2.45 0.00 -4.86 4.41 8.25 -1.26 -4.95 115.22 114.36 1aw3 n HIS 27 Ca -0.06 0.00 -0.33 0.00 -0.26 0.00 0.00 57.72 57.08 1aw3 n HIS 27 Cb 0.56 -0.53 -0.14 0.00 1.12 0.00 0.00 29.99 31.00 1aw3 n HIS 27 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 1aw3 s LYS 28 N -0.10 2.87 -0.24 -0.41 1.02 -1.19 -0.69 119.74 121.01 1aw3 s LYS 28 Ca 0.00 -0.70 -0.13 0.00 0.02 0.00 0.00 55.97 55.16 1aw3 s LYS 28 Cb 0.00 -2.47 -0.04 0.00 -0.52 0.00 0.00 37.83 34.79 1aw3 s LYS 28 CO 0.00 0.44 0.27 0.08 -0.92 0.00 0.00 175.35 175.22 1aw3 s VAL 29 N -0.25 5.28 -0.14 3.17 1.01 0.31 -0.91 120.40 128.87 1aw3 s VAL 29 Ca 0.01 0.40 0.01 0.00 0.00 0.00 0.00 61.98 62.40 1aw3 s VAL 29 Cb -0.13 -3.60 -0.01 0.00 0.00 0.00 0.00 36.38 32.64 1aw3 s VAL 29 CO 0.03 0.27 -0.15 -0.31 0.00 0.00 0.00 175.10 174.94 1aw3 s TYR 30 N 1.39 2.76 -0.13 5.22 2.02 -0.18 -1.17 117.35 127.26 1aw3 s TYR 30 Ca 0.12 -0.85 -0.25 0.00 -0.37 0.00 0.00 57.07 55.72 1aw3 s TYR 30 Cb -0.15 -1.84 -0.02 0.00 -0.40 0.00 0.00 41.96 39.55 1aw3 s TYR 30 CO 0.07 -0.34 0.81 0.34 -1.57 0.00 0.00 175.55 174.85 1aw3 s ASP 31 N 0.53 7.00 -0.13 2.29 -1.08 -1.06 -1.60 116.67 122.62 1aw3 s ASP 31 Ca -0.10 1.21 0.16 0.00 -0.52 0.00 0.00 52.55 53.30 1aw3 s ASP 31 Cb -0.16 -2.45 0.30 0.00 -1.46 0.00 0.00 42.92 39.15 1aw3 s ASP 31 CO 0.04 -0.31 1.15 0.18 0.52 0.00 0.00 175.17 176.75 1aw3 n LEU 32 N 4.73 2.17 -0.16 -1.34 4.77 -0.44 -4.83 117.00 121.90 1aw3 n LEU 32 Ca 0.03 -3.05 -0.04 0.00 -0.03 0.00 0.00 56.01 52.92 1aw3 n LEU 32 Cb 0.50 -0.40 0.05 0.00 -2.33 0.00 0.00 43.42 41.24 1aw3 n LEU 32 CO 0.48 0.83 0.99 0.74 -1.33 0.00 0.00 177.39 179.10 1aw3 h THR 33 N 1.15 0.90 -0.44 -5.08 2.02 -1.92 0.43 112.91 109.97 1aw3 h THR 33 Ca -0.01 -0.15 0.00 0.00 0.77 0.00 0.00 66.41 67.03 1aw3 h THR 33 Cb 1.07 0.44 0.00 0.00 -1.74 0.00 0.00 68.15 67.92 1aw3 h THR 33 CO 0.00 0.08 0.00 0.29 0.37 0.00 0.00 175.52 176.26 1aw3 n LYS 34 N -4.94 2.07 -0.00 6.66 5.02 -1.26 -3.96 118.16 121.74 1aw3 n LYS 34 Ca 0.04 -1.66 0.07 0.00 -2.02 0.00 0.00 58.31 54.74 1aw3 n LYS 34 Cb 0.16 -1.37 -0.09 0.00 -0.02 0.00 0.00 35.03 33.71 1aw3 n LYS 34 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1aw3 n PHE 35 N 0.85 0.00 -0.23 2.13 7.35 0.06 -4.66 117.46 122.96 1aw3 n PHE 35 Ca 0.16 0.00 -0.12 0.00 -0.76 0.00 0.00 57.45 56.73 1aw3 n PHE 35 Cb 0.40 -0.12 -0.10 0.00 0.35 0.00 0.00 39.48 40.01 1aw3 n PHE 35 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 1aw3 h LEU 36 N 0.00 -1.89 -0.30 -2.13 3.38 -1.46 0.25 115.31 113.17 1aw3 h LEU 36 Ca 0.00 0.26 -0.20 0.00 0.09 0.00 0.00 57.88 58.03 1aw3 h LEU 36 Cb 0.44 0.80 0.00 0.00 0.09 0.00 0.00 40.66 41.99 1aw3 h LEU 36 CO 0.00 -0.33 -0.70 -0.08 0.09 0.00 0.00 178.44 177.42 1aw3 h GLU 37 N -0.25 0.66 -0.87 1.13 4.81 -1.88 -2.47 114.58 115.71 1aw3 h GLU 37 Ca 0.10 -0.50 -0.02 0.00 -0.13 0.00 0.00 59.36 58.81 1aw3 h GLU 37 Cb 0.51 0.09 -0.04 0.00 0.63 0.00 0.00 28.75 29.94 1aw3 h GLU 37 CO -0.69 1.12 0.48 0.93 -0.73 0.00 0.00 179.01 180.13 1aw3 h GLU 38 N 0.47 1.21 -6.03 1.92 5.08 -1.59 -3.44 114.58 112.19 1aw3 h GLU 38 Ca -0.03 -0.14 -0.73 0.00 -1.00 0.00 0.00 59.36 57.46 1aw3 h GLU 38 Cb 1.30 -0.24 -0.01 0.00 0.50 0.00 0.00 28.75 30.29 1aw3 h GLU 38 CO 0.14 0.88 1.20 1.58 -1.00 0.00 0.00 179.01 181.81 1aw3 n HIS 39 N -4.34 1.60 -1.87 4.33 -0.00 0.81 -4.79 115.22 110.97 1aw3 n HIS 39 Ca 0.09 0.56 -0.35 0.00 0.46 0.00 0.00 57.72 58.48 1aw3 n HIS 39 Cb 0.09 -2.42 -0.05 0.00 -0.12 0.00 0.00 29.99 27.49 1aw3 n HIS 39 CO 0.00 0.00 0.00 -0.35 0.46 0.00 0.00 176.34 176.45 1aw3 n PRO 40 N 6.95 1.84 0.00 1.57 -0.04 -1.26 -0.36 135.00 143.70 1aw3 n PRO 40 Ca 0.41 -2.41 0.00 0.00 -0.04 0.00 0.00 63.50 61.46 1aw3 n PRO 40 Cb 0.10 -3.46 0.00 0.00 -0.04 0.00 0.00 33.50 30.10 1aw3 n PRO 40 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1aw3 n GLY 41 N 5.31 0.34 0.00 0.55 0.00 -1.26 -5.17 105.19 104.97 1aw3 n GLY 41 Ca 0.47 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.49 1aw3 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aw3 n GLY 42 N 0.00 2.13 0.09 -0.02 0.00 0.51 -4.74 105.19 103.16 1aw3 n GLY 42 Ca 0.00 -2.09 -0.15 0.00 0.00 0.00 0.00 46.02 43.78 1aw3 n GLY 42 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1aw3 h GLU 43 N 0.00 0.12 -0.07 1.61 4.22 -1.72 -3.35 114.58 115.40 1aw3 h GLU 43 Ca 0.00 -0.15 0.02 0.00 0.08 0.00 0.00 59.36 59.31 1aw3 h GLU 43 Cb 0.00 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 1aw3 h GLU 43 CO 0.00 0.93 -0.05 1.49 -2.18 0.00 0.00 179.01 179.20 1aw3 h GLU 44 N -0.62 -0.06 -0.97 1.92 4.81 -1.89 0.11 114.58 117.89 1aw3 h GLU 44 Ca -0.03 0.00 0.13 0.00 -0.13 0.00 0.00 59.36 59.33 1aw3 h GLU 44 Cb 1.01 0.01 -0.08 0.00 0.63 0.00 0.00 28.75 30.32 1aw3 h GLU 44 CO 0.04 -0.04 0.61 -0.39 -0.73 0.00 0.00 179.01 178.50 1aw3 h VAL 45 N -0.06 0.89 0.39 0.32 -1.51 -1.85 0.27 116.25 114.70 1aw3 h VAL 45 Ca 0.04 -0.31 -0.02 0.00 -1.23 0.00 0.00 66.70 65.19 1aw3 h VAL 45 Cb 0.12 -0.08 0.00 0.00 -2.13 0.00 0.00 31.29 29.20 1aw3 h VAL 45 CO -0.10 0.16 -0.19 -0.07 -1.23 0.00 0.00 177.57 176.14 1aw3 h LEU 46 N 0.89 -0.45 -0.93 4.19 -0.00 -1.36 -3.30 115.31 114.35 1aw3 h LEU 46 Ca 0.48 -0.03 0.00 0.00 -0.00 0.00 0.00 57.88 58.34 1aw3 h LEU 46 Cb 0.57 0.12 0.00 0.00 -0.00 0.00 0.00 40.66 41.35 1aw3 h LEU 46 CO -0.25 -0.26 0.00 -0.09 -0.00 0.00 0.00 178.44 177.84 1aw3 h ARG 47 N -0.60 0.00 -0.08 1.13 1.12 0.13 -3.21 114.38 112.87 1aw3 h ARG 47 Ca -0.05 0.00 0.02 0.00 -1.11 0.00 0.00 59.98 58.83 1aw3 h ARG 47 Cb 0.45 0.00 -0.04 0.00 -0.01 0.00 0.00 29.97 30.37 1aw3 h ARG 47 CO 0.09 0.00 -0.31 0.93 -3.11 0.00 0.00 179.97 177.57 1aw3 h GLU 48 N 0.00 -0.31 0.00 0.20 4.39 -0.66 -3.36 114.58 114.84 1aw3 h GLU 48 Ca 0.00 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.72 1aw3 h GLU 48 Cb 0.60 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.32 1aw3 h GLU 48 CO 0.00 -0.21 0.00 1.04 -1.16 0.00 0.00 179.01 178.68 1aw3 n GLN 49 N -4.17 0.00 -1.07 2.33 1.13 -1.24 -5.08 117.38 109.28 1aw3 n GLN 49 Ca -0.03 0.19 0.11 0.00 -1.94 0.00 0.00 57.00 55.32 1aw3 n GLN 49 Cb 0.21 -0.70 -0.05 0.00 0.11 0.00 0.00 30.24 29.81 1aw3 n GLN 49 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1aw3 n ALA 50 N -1.08 -2.77 -4.03 -1.58 0.00 -1.21 -4.84 120.51 105.01 1aw3 n ALA 50 Ca 0.00 0.54 -0.35 0.00 0.00 0.00 0.00 53.44 53.63 1aw3 n ALA 50 Cb 0.00 -1.14 -0.01 0.00 0.00 0.00 0.00 19.45 18.29 1aw3 n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1aw3 n GLY 51 N -3.74 -0.50 0.00 0.00 0.00 0.14 -4.78 105.19 96.30 1aw3 n GLY 51 Ca -0.05 0.23 0.00 0.00 0.00 0.00 0.00 46.02 46.20 1aw3 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aw3 n GLY 52 N -2.04 -1.24 3.20 -0.02 0.00 -1.26 -3.82 105.19 100.01 1aw3 n GLY 52 Ca -0.15 -1.11 -0.43 0.00 0.00 0.00 0.00 46.02 44.33 1aw3 n GLY 52 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1aw3 n ASP 53 N 1.96 2.18 0.00 1.61 9.92 -1.26 -1.99 116.55 128.97 1aw3 n ASP 53 Ca 0.00 -2.64 0.13 0.00 -0.53 0.00 0.00 54.79 51.75 1aw3 n ASP 53 Cb 0.00 -0.99 0.78 0.00 -0.64 0.00 0.00 41.12 40.27 1aw3 n ASP 53 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1aw3 n ALA 54 N 8.08 2.47 -0.07 2.24 0.00 -1.22 -3.68 120.51 128.34 1aw3 n ALA 54 Ca 0.49 -0.16 -0.07 0.00 0.00 0.00 0.00 53.44 53.69 1aw3 n ALA 54 Cb 0.41 -1.43 -0.01 0.00 0.00 0.00 0.00 19.45 18.42 1aw3 n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1aw3 h THR 55 N 0.00 0.42 -0.39 0.00 2.02 -1.79 0.84 112.91 114.01 1aw3 h THR 55 Ca 0.00 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.23 1aw3 h THR 55 Cb 0.01 0.42 -0.08 0.00 -1.74 0.00 0.00 68.15 66.76 1aw3 h THR 55 CO 0.00 0.00 -0.56 -0.33 0.37 0.00 0.00 175.52 175.00 1aw3 h GLU 56 N -0.20 -0.40 -0.47 6.66 5.08 -1.91 0.62 114.58 123.97 1aw3 h GLU 56 Ca 0.15 0.03 -0.03 0.00 -1.00 0.00 0.00 59.36 58.51 1aw3 h GLU 56 Cb 0.43 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.75 1aw3 h GLU 56 CO -0.41 -0.26 0.17 -0.97 -1.00 0.00 0.00 179.01 176.53 1aw3 h ASN 57 N -0.41 0.68 -0.51 1.42 -0.73 -1.65 0.14 115.58 114.51 1aw3 h ASN 57 Ca 0.07 -0.19 0.08 0.00 1.87 0.00 0.00 56.30 58.13 1aw3 h ASN 57 Cb 0.60 -0.18 -0.07 0.00 0.27 0.00 0.00 38.32 38.94 1aw3 h ASN 57 CO -0.58 0.69 0.12 0.15 -0.37 0.00 0.00 177.43 177.43 1aw3 h PHE 58 N 0.63 0.20 0.00 0.67 3.04 -0.38 -2.52 116.94 118.58 1aw3 h PHE 58 Ca 0.16 0.03 -0.17 0.00 3.98 0.00 0.00 57.97 61.97 1aw3 h PHE 58 Cb 0.24 -0.01 -0.02 0.00 2.56 0.00 0.00 35.95 38.71 1aw3 h PHE 58 CO 0.01 0.02 -0.83 0.93 -2.02 0.00 0.00 178.31 176.41 1aw3 h GLU 59 N 0.27 0.00 -0.36 1.11 4.39 -0.45 0.35 114.58 119.89 1aw3 h GLU 59 Ca 0.25 0.00 0.08 0.00 0.34 0.00 0.00 59.36 60.03 1aw3 h GLU 59 Cb 0.33 0.00 -0.08 0.00 -0.10 0.00 0.00 28.75 28.90 1aw3 h GLU 59 CO -0.31 0.76 -0.15 0.22 -1.16 0.00 0.00 179.01 178.37 1aw3 h ASP 60 N 0.00 -0.50 0.74 1.42 1.82 -0.48 -1.21 116.42 118.21 1aw3 h ASP 60 Ca -0.02 0.13 -0.14 0.00 -0.39 0.00 0.00 57.03 56.61 1aw3 h ASP 60 Cb 1.62 0.29 -0.02 0.00 0.68 0.00 0.00 39.33 41.90 1aw3 h ASP 60 CO 0.10 -0.18 -0.66 0.58 -1.61 0.00 0.00 179.24 177.47 1aw3 h VAL 61 N -0.07 1.42 0.00 2.25 2.07 -1.39 -3.48 116.25 117.04 1aw3 h VAL 61 Ca 0.18 -2.31 0.00 0.00 0.82 0.00 0.00 66.70 65.39 1aw3 h VAL 61 Cb 0.35 2.26 0.00 0.00 -1.52 0.00 0.00 31.29 32.39 1aw3 h VAL 61 CO -0.42 0.65 0.00 0.61 0.02 0.00 0.00 177.57 178.43 1aw3 n GLY 62 N 0.49 2.39 0.96 2.17 0.00 0.12 -4.91 105.19 106.41 1aw3 n GLY 62 Ca -0.01 -0.47 0.00 0.00 0.00 0.00 0.00 46.02 45.54 1aw3 n GLY 62 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1aw3 n HIS 63 N 0.00 -2.62 -1.79 1.61 8.25 -1.25 -4.66 115.22 114.76 1aw3 n HIS 63 Ca 0.00 1.39 -0.32 0.00 -0.26 0.00 0.00 57.72 58.53 1aw3 n HIS 63 Cb 0.00 -2.53 0.03 0.00 1.12 0.00 0.00 29.99 28.61 1aw3 n HIS 63 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 1aw3 s SER 64 N -2.65 5.46 0.27 0.41 0.01 -1.26 -4.86 113.70 111.08 1aw3 s SER 64 Ca 0.00 1.77 -0.09 0.00 1.31 0.00 0.00 55.95 58.94 1aw3 s SER 64 Cb 0.00 -2.52 0.43 0.00 0.21 0.00 0.00 66.02 64.14 1aw3 s SER 64 CO 0.00 -1.39 1.56 0.74 0.41 0.00 0.00 173.24 174.57 1aw3 h THR 65 N -0.13 0.02 -0.56 1.44 2.02 -1.99 0.25 112.91 113.96 1aw3 h THR 65 Ca -0.45 0.00 0.10 0.00 0.77 0.00 0.00 66.41 66.83 1aw3 h THR 65 Cb 1.22 0.02 -0.11 0.00 -1.74 0.00 0.00 68.15 67.54 1aw3 h THR 65 CO 0.56 0.00 -0.30 0.44 0.37 0.00 0.00 175.52 176.59 1aw3 h ASP 66 N -0.00 -1.03 -0.70 4.18 5.19 -2.00 0.10 116.42 122.15 1aw3 h ASP 66 Ca 0.46 0.21 0.03 0.00 -0.62 0.00 0.00 57.03 57.11 1aw3 h ASP 66 Cb 0.70 0.53 -0.04 0.00 0.18 0.00 0.00 39.33 40.70 1aw3 h ASP 66 CO -1.00 -0.29 0.44 0.00 -3.12 0.00 0.00 179.24 175.27 1aw3 h ALA 67 N 1.08 0.92 0.02 3.45 0.00 -1.33 0.82 119.26 124.22 1aw3 h ALA 67 Ca 0.24 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.15 1aw3 h ALA 67 Cb 0.53 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 18.06 1aw3 h ALA 67 CO -0.65 0.21 -0.23 0.00 0.00 0.00 0.00 179.25 178.58 1aw3 h ARG 68 N 0.86 -0.36 -0.50 0.00 3.08 -0.40 0.29 114.38 117.35 1aw3 h ARG 68 Ca 0.28 0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.36 1aw3 h ARG 68 Cb 0.02 0.08 -0.02 0.00 0.08 0.00 0.00 29.97 30.13 1aw3 h ARG 68 CO -0.11 -0.24 0.32 0.93 -1.07 0.00 0.00 179.97 179.80 1aw3 h GLU 69 N -0.37 0.67 -0.17 0.04 5.08 -0.85 -2.37 114.58 116.61 1aw3 h GLU 69 Ca 0.06 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1aw3 h GLU 69 Cb 0.45 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.54 1aw3 h GLU 69 CO -0.20 0.47 0.07 1.25 -1.00 0.00 0.00 179.01 179.60 1aw3 h LEU 70 N 0.68 0.20 -0.51 1.33 5.85 -0.34 0.13 115.31 122.64 1aw3 h LEU 70 Ca 0.18 -0.01 0.10 0.00 0.84 0.00 0.00 57.88 58.99 1aw3 h LEU 70 Cb -0.04 -0.05 -0.09 0.00 0.37 0.00 0.00 40.66 40.84 1aw3 h LEU 70 CO -0.04 0.18 -0.08 0.28 -0.34 0.00 0.00 178.44 178.44 1aw3 h SER 71 N 0.23 -0.39 -0.69 1.25 0.02 0.12 -2.44 113.55 111.65 1aw3 h SER 71 Ca 0.06 0.14 0.06 0.00 -0.84 0.00 0.00 61.79 61.21 1aw3 h SER 71 Cb 0.05 0.28 -0.06 0.00 0.14 0.00 0.00 62.40 62.81 1aw3 h SER 71 CO -0.01 -0.14 0.39 0.11 -1.14 0.00 0.00 176.83 176.04 1aw3 h LYS 72 N 0.04 0.70 -0.53 3.45 1.57 -0.67 0.23 116.57 121.35 1aw3 h LYS 72 Ca 0.25 -0.04 0.15 0.00 -1.87 0.00 0.00 60.65 59.14 1aw3 h LYS 72 Cb 0.39 -0.16 -0.02 0.00 0.08 0.00 0.00 32.23 32.52 1aw3 h LYS 72 CO -0.49 0.46 0.50 1.15 -0.57 0.00 0.00 179.45 180.49 1aw3 h THR 73 N 0.72 0.43 -0.13 -0.16 2.02 -1.32 -0.56 112.91 113.90 1aw3 h THR 73 Ca 0.31 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.49 1aw3 h THR 73 Cb 0.19 0.62 0.00 0.00 -1.74 0.00 0.00 68.15 67.22 1aw3 h THR 73 CO -0.18 0.00 0.00 -1.22 0.37 0.00 0.00 175.52 174.49 1aw3 n TYR 74 N -3.87 0.15 -1.96 3.16 4.01 0.74 -4.98 117.16 114.41 1aw3 n TYR 74 Ca 0.10 -0.09 -0.42 0.00 -0.16 0.00 0.00 57.90 57.33 1aw3 n TYR 74 Cb 0.71 -0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 39.71 1aw3 n TYR 74 CO 0.00 0.00 0.00 -1.50 -0.46 0.00 0.00 176.86 174.90 1aw3 s ILE 75 N -1.56 3.25 -0.24 -0.72 2.07 -0.22 -2.56 121.20 121.22 1aw3 s ILE 75 Ca 0.27 0.57 -0.06 0.00 -1.41 0.00 0.00 60.65 60.02 1aw3 s ILE 75 Cb 0.18 -3.37 -0.17 0.00 0.13 0.00 0.00 42.46 39.22 1aw3 s ILE 75 CO 0.26 -0.02 -0.12 2.30 -1.91 0.00 0.00 174.94 175.45 1aw3 n ILE 76 N 4.99 1.56 -1.73 2.00 -5.35 -0.32 -4.92 119.36 115.59 1aw3 n ILE 76 Ca 0.16 -0.49 0.00 0.00 -0.27 0.00 0.00 62.75 62.15 1aw3 n ILE 76 Cb 0.41 -1.65 0.00 0.00 -1.74 0.00 0.00 39.64 36.66 1aw3 n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1aw3 n GLY 77 N 1.87 1.84 3.28 3.28 0.00 -0.99 -3.17 105.19 111.30 1aw3 n GLY 77 Ca -0.45 -0.36 -0.15 0.00 0.00 0.00 0.00 46.02 45.06 1aw3 n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1aw3 s GLU 78 N 1.89 1.26 0.22 1.61 2.02 -0.69 -0.53 118.70 124.48 1aw3 s GLU 78 Ca 0.00 -1.64 -0.30 0.00 0.02 0.00 0.00 54.97 53.04 1aw3 s GLU 78 Cb 0.00 -0.29 -0.10 0.00 0.10 0.00 0.00 34.13 33.84 1aw3 s GLU 78 CO 0.00 -0.20 1.47 -0.51 0.02 0.00 0.00 175.26 176.05 1aw3 s LEU 79 N -3.24 4.38 0.16 1.80 1.43 0.14 -0.89 118.68 122.45 1aw3 s LEU 79 Ca 0.30 2.64 -0.33 0.00 -1.03 0.00 0.00 54.13 55.72 1aw3 s LEU 79 Cb 0.07 -3.61 -0.17 0.00 0.03 0.00 0.00 46.19 42.51 1aw3 s LEU 79 CO 0.09 -0.74 1.03 1.57 0.23 0.00 0.00 176.35 178.53 1aw3 n HIS 80 N 2.84 0.88 0.12 0.29 -0.00 0.32 -4.67 115.22 115.01 1aw3 n HIS 80 Ca 0.09 0.79 0.06 0.00 -0.00 0.00 0.00 57.72 58.66 1aw3 n HIS 80 Cb 0.40 -2.19 0.53 0.00 -0.00 0.00 0.00 29.99 28.73 1aw3 n HIS 80 CO 0.00 0.00 0.00 -1.00 -0.00 0.00 0.00 176.34 175.34 1aw3 h PRO 81 N 2.82 0.27 -0.08 1.57 0.13 -1.92 -1.14 132.00 133.65 1aw3 h PRO 81 Ca -0.42 -0.02 0.01 0.00 -0.87 0.00 0.00 66.00 64.71 1aw3 h PRO 81 Cb 1.37 -0.06 -0.01 0.00 0.13 0.00 0.00 31.00 32.43 1aw3 h PRO 81 CO 0.66 0.18 -0.07 0.22 -0.23 0.00 0.00 178.00 178.76 1aw3 h ASP 82 N 0.28 -0.24 -0.52 1.44 3.58 -2.00 0.18 116.42 119.14 1aw3 h ASP 82 Ca 0.08 0.03 -0.10 0.00 0.42 0.00 0.00 57.03 57.46 1aw3 h ASP 82 Cb -0.01 0.10 -0.02 0.00 1.72 0.00 0.00 39.33 41.13 1aw3 h ASP 82 CO -0.02 -0.04 -0.07 -0.78 -2.88 0.00 0.00 179.24 175.45 1aw3 h ASP 83 N -0.03 0.99 -0.65 2.28 3.58 -1.80 -3.18 116.42 117.61 1aw3 h ASP 83 Ca 0.01 -0.31 0.14 0.00 0.42 0.00 0.00 57.03 57.29 1aw3 h ASP 83 Cb 0.06 -0.27 -0.10 0.00 1.72 0.00 0.00 39.33 40.74 1aw3 h ASP 83 CO -0.09 1.08 0.07 -0.09 -2.88 0.00 0.00 179.24 177.33 1aw3 h ARG 84 N 0.90 0.17 0.00 0.28 1.12 -0.68 0.25 114.38 116.42 1aw3 h ARG 84 Ca 0.15 -0.01 -0.00 0.00 -1.11 0.00 0.00 59.98 59.01 1aw3 h ARG 84 Cb 0.62 -0.04 -0.00 0.00 -0.01 0.00 0.00 29.97 30.54 1aw3 h ARG 84 CO 0.04 0.12 -0.01 1.03 -3.11 0.00 0.00 179.97 178.04 1aw3 h SER 85 N 0.18 0.00 -1.94 -3.80 0.87 -0.95 -3.21 113.55 104.69 1aw3 h SER 85 Ca 0.35 0.00 -0.51 0.00 -1.23 0.00 0.00 61.79 60.40 1aw3 h SER 85 Cb 0.58 0.00 -0.39 0.00 -0.44 0.00 0.00 62.40 62.15 1aw3 h SER 85 CO -0.51 0.01 -1.14 1.17 -0.53 0.00 0.00 176.83 175.83 1aw3 n LYS 86 N -3.13 0.84 -1.23 2.24 4.81 0.72 -4.97 118.16 117.45 1aw3 n LYS 86 Ca -0.02 -3.26 -0.42 0.00 -0.87 0.00 0.00 58.31 53.74 1aw3 n LYS 86 Cb 0.14 -1.46 -0.06 0.00 0.02 0.00 0.00 35.03 33.67 1aw3 n LYS 86 CO 0.00 0.00 0.00 -0.89 1.17 0.00 0.00 177.40 177.68 1aw3 n ILE 87 N 0.84 1.82 -1.68 3.15 5.41 -0.26 -4.79 119.36 123.84 1aw3 n ILE 87 Ca 0.23 -1.62 -0.40 0.00 1.00 0.00 0.00 62.75 61.96 1aw3 n ILE 87 Cb 0.60 -2.31 0.02 0.00 -0.71 0.00 0.00 39.64 37.24 1aw3 n ILE 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1aw3 n ALA 88 N 8.07 1.03 -2.44 -1.39 0.00 -1.26 -4.80 120.51 119.71 1aw3 n ALA 88 Ca 0.49 0.20 -0.40 0.00 0.00 0.00 0.00 53.44 53.73 1aw3 n ALA 88 Cb 0.41 -2.23 -0.05 0.00 0.00 0.00 0.00 19.45 17.58 1aw3 n ALA 88 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 1aw3 s LYS 89 N -2.36 4.54 0.22 0.00 2.36 -1.26 -4.92 119.74 118.32 1aw3 s LYS 89 Ca 0.65 1.16 -0.32 0.00 -2.55 0.00 0.00 55.97 54.91 1aw3 s LYS 89 Cb -0.49 -3.38 -0.14 0.00 -1.05 0.00 0.00 37.83 32.76 1aw3 s LYS 89 CO 0.55 0.21 1.30 -0.35 1.55 0.00 0.00 175.35 178.61 1aw3 n PRO 90 N 3.02 1.69 -1.20 4.03 -0.04 -1.26 -4.82 135.00 136.42 1aw3 n PRO 90 Ca -0.00 0.60 -0.42 0.00 -0.04 0.00 0.00 63.50 63.64 1aw3 n PRO 90 Cb 0.50 -2.19 -0.06 0.00 -0.04 0.00 0.00 33.50 31.71 1aw3 n PRO 90 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1aw3 n SER 91 N 2.02 2.47 -1.53 3.54 2.88 -1.26 -4.91 113.62 116.84 1aw3 n SER 91 Ca 0.12 -2.67 0.00 0.00 -1.33 0.00 0.00 58.87 55.00 1aw3 n SER 91 Cb 0.29 -1.14 0.00 0.00 -0.75 0.00 0.00 64.21 62.61 1aw3 n SER 91 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 1aw3 n GLU 92 N 7.20 -4.11 0.00 -1.46 2.13 -1.26 -5.11 120.64 118.03 1aw3 n GLU 92 Ca 0.49 3.16 0.00 0.00 0.66 0.00 0.00 57.16 61.46 1aw3 n GLU 92 Cb 0.41 -3.84 0.00 0.00 0.27 0.00 0.00 31.44 28.28 1aw3 n GLU 92 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 1aw3 n THR 93 N -2.14 0.00 0.00 6.31 -2.24 -1.26 -5.15 114.28 109.80 1aw3 n THR 93 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1aw3 n THR 93 Cb 0.34 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.57 1aw3 n THR 93 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39