#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aqa s TYR 6 N 0.00 3.48 0.02 5.64 2.02 -1.26 0.00 117.35 127.25 1aqa s TYR 6 Ca 0.00 0.67 -0.06 0.00 -0.37 0.00 0.00 57.07 57.32 1aqa s TYR 6 Cb 0.00 -2.14 -0.01 0.00 -0.40 0.00 0.00 41.96 39.42 1aqa s TYR 6 CO 0.00 0.11 0.10 0.71 -1.57 0.00 0.00 175.55 174.90 1aqa s TYR 7 N -2.18 0.14 0.13 2.71 2.02 -1.26 -4.82 117.35 114.09 1aqa s TYR 7 Ca 0.45 -0.35 0.02 0.00 -0.37 0.00 0.00 57.07 56.82 1aqa s TYR 7 Cb -0.11 -0.11 -0.04 0.00 -0.40 0.00 0.00 41.96 41.31 1aqa s TYR 7 CO 0.32 -0.31 0.27 0.95 -1.57 0.00 0.00 175.55 175.20 1aqa s THR 8 N -1.95 5.34 0.43 -0.71 -4.23 -1.26 -0.28 115.64 112.97 1aqa s THR 8 Ca -0.10 -0.61 0.24 0.00 -1.18 0.00 0.00 61.69 60.03 1aqa s THR 8 Cb -0.05 -3.72 0.44 0.00 1.34 0.00 0.00 72.50 70.51 1aqa s THR 8 CO -0.01 -0.04 1.74 0.25 -0.54 0.00 0.00 174.62 176.02 1aqa h LEU 9 N 2.35 0.34 0.35 4.79 5.85 -1.98 -1.79 115.31 125.21 1aqa h LEU 9 Ca -0.48 0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.32 1aqa h LEU 9 Cb 1.19 0.03 -0.02 0.00 0.37 0.00 0.00 40.66 42.23 1aqa h LEU 9 CO 0.70 0.02 -0.42 -0.08 -0.34 0.00 0.00 178.44 178.31 1aqa h GLU 10 N 0.27 -0.76 -0.54 1.25 4.81 -1.98 0.16 114.58 117.79 1aqa h GLU 10 Ca 0.64 0.05 -0.00 0.00 -0.13 0.00 0.00 59.36 59.92 1aqa h GLU 10 Cb 1.85 0.17 -0.03 0.00 0.63 0.00 0.00 28.75 31.38 1aqa h GLU 10 CO -0.28 -0.51 0.32 1.49 -0.73 0.00 0.00 179.01 179.30 1aqa h GLU 11 N -0.79 0.73 0.03 1.92 4.57 -1.76 -1.58 114.58 117.71 1aqa h GLU 11 Ca -0.04 -0.07 0.01 0.00 -1.18 0.00 0.00 59.36 58.08 1aqa h GLU 11 Cb 0.71 -0.15 -0.04 0.00 -0.16 0.00 0.00 28.75 29.10 1aqa h GLU 11 CO -0.09 0.53 -0.43 0.82 -1.18 0.00 0.00 179.01 178.66 1aqa h ILE 12 N 0.72 0.00 -0.90 2.32 1.08 -1.29 -2.08 117.51 117.36 1aqa h ILE 12 Ca 0.19 0.00 0.18 0.00 -0.39 0.00 0.00 64.86 64.84 1aqa h ILE 12 Cb -0.01 0.00 -0.10 0.00 -3.07 0.00 0.00 36.82 33.63 1aqa h ILE 12 CO -0.04 0.00 0.47 -0.61 -0.69 0.00 0.00 178.15 177.28 1aqa h GLN 13 N -0.56 0.58 -0.41 2.37 4.15 -0.31 0.11 115.11 121.04 1aqa h GLN 13 Ca 0.00 -0.03 0.05 0.00 0.77 0.00 0.00 58.65 59.44 1aqa h GLN 13 Cb 0.59 -0.13 -0.05 0.00 0.21 0.00 0.00 27.48 28.10 1aqa h GLN 13 CO -0.27 0.38 0.13 0.87 -1.93 0.00 0.00 178.83 178.02 1aqa h LYS 14 N 0.60 0.28 -3.42 1.69 1.57 -0.93 -3.31 116.57 113.05 1aqa h LYS 14 Ca 0.52 -0.02 -0.69 0.00 -1.87 0.00 0.00 60.65 58.59 1aqa h LYS 14 Cb 0.82 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 33.06 1aqa h LYS 14 CO -0.41 0.18 3.43 0.72 -0.57 0.00 0.00 179.45 182.80 1aqa n HIS 15 N -5.03 2.91 -0.07 -1.35 8.25 0.39 -4.48 115.22 115.85 1aqa n HIS 15 Ca 0.03 -3.02 -0.07 0.00 -0.26 0.00 0.00 57.72 54.40 1aqa n HIS 15 Cb 0.16 -2.47 -0.05 0.00 1.12 0.00 0.00 29.99 28.75 1aqa n HIS 15 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1aqa h LYS 16 N 5.43 0.00 -1.75 -0.41 1.57 -1.61 0.23 116.57 120.02 1aqa h LYS 16 Ca 0.72 0.00 0.02 0.00 -1.87 0.00 0.00 60.65 59.52 1aqa h LYS 16 Cb 0.44 0.00 -0.22 0.00 0.08 0.00 0.00 32.23 32.53 1aqa h LYS 16 CO 1.81 0.35 0.37 0.16 -0.57 0.00 0.00 179.45 181.57 1aqa s ASP 17 N -5.90 -0.52 -0.02 0.86 -4.77 -0.86 -4.30 116.67 101.17 1aqa s ASP 17 Ca -0.11 0.74 -0.00 0.00 -3.30 0.00 0.00 52.55 49.88 1aqa s ASP 17 Cb 0.00 0.66 0.00 0.00 -1.09 0.00 0.00 42.92 42.50 1aqa s ASP 17 CO 0.28 -0.36 0.01 -0.24 0.70 0.00 0.00 175.17 175.55 1aqa n SER 18 N 1.39 -2.13 0.00 2.11 2.88 -1.26 -4.58 113.62 112.03 1aqa n SER 18 Ca -0.14 0.09 0.00 0.00 -1.33 0.00 0.00 58.87 57.49 1aqa n SER 18 Cb 0.57 -1.26 0.00 0.00 -0.75 0.00 0.00 64.21 62.76 1aqa n SER 18 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1aqa n LYS 19 N 0.07 0.00 -3.20 -1.46 3.00 -1.26 -4.81 118.16 110.50 1aqa n LYS 19 Ca -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.30 1aqa n LYS 19 Cb 0.02 -2.01 -0.02 0.00 0.00 0.00 0.00 35.03 33.02 1aqa n LYS 19 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1aqa s SER 20 N -3.57 -1.02 -0.44 3.14 0.01 -1.26 -4.93 113.70 105.63 1aqa s SER 20 Ca 0.00 0.03 0.03 0.00 1.31 0.00 0.00 55.95 57.32 1aqa s SER 20 Cb 0.00 1.76 0.16 0.00 0.21 0.00 0.00 66.02 68.15 1aqa s SER 20 CO 0.00 -0.32 0.33 -0.89 0.41 0.00 0.00 173.24 172.77 1aqa s THR 21 N 2.74 0.69 0.22 1.44 2.01 -1.25 -2.03 115.64 119.48 1aqa s THR 21 Ca 0.10 -2.67 0.05 0.00 0.31 0.00 0.00 61.69 59.48 1aqa s THR 21 Cb -0.11 -1.48 -0.03 0.00 0.01 0.00 0.00 72.50 70.88 1aqa s THR 21 CO -0.27 -1.14 0.30 0.26 -0.69 0.00 0.00 174.62 173.08 1aqa s TRP 22 N 0.08 3.37 -0.01 4.92 0.52 0.06 -0.39 118.94 127.49 1aqa s TRP 22 Ca 0.28 -0.02 -0.01 0.00 0.02 0.00 0.00 56.10 56.37 1aqa s TRP 22 Cb -0.04 -1.55 0.01 0.00 -1.15 0.00 0.00 33.47 30.74 1aqa s TRP 22 CO -0.14 0.47 0.03 0.14 0.02 0.00 0.00 176.95 177.47 1aqa s VAL 23 N -1.96 -0.01 -0.65 4.03 -7.23 -0.57 -0.37 120.40 113.63 1aqa s VAL 23 Ca 0.34 0.04 -0.21 0.00 -1.81 0.00 0.00 61.98 60.34 1aqa s VAL 23 Cb -0.09 -0.06 0.09 0.00 0.56 0.00 0.00 36.38 36.89 1aqa s VAL 23 CO 0.28 0.02 0.86 -0.63 -0.31 0.00 0.00 175.10 175.31 1aqa s ILE 24 N 0.22 4.59 -0.38 -0.62 1.01 -0.61 -2.72 121.20 122.69 1aqa s ILE 24 Ca -0.02 -0.77 -0.08 0.00 0.00 0.00 0.00 60.65 59.78 1aqa s ILE 24 Cb -0.03 -4.60 0.06 0.00 0.01 0.00 0.00 42.46 37.90 1aqa s ILE 24 CO -0.01 -1.31 0.19 -0.76 0.00 0.00 0.00 174.94 173.05 1aqa s LEU 25 N 3.29 4.77 -1.27 2.97 1.43 0.59 -0.03 118.68 130.43 1aqa s LEU 25 Ca 0.18 -1.32 -0.01 0.00 -1.03 0.00 0.00 54.13 51.95 1aqa s LEU 25 Cb -0.19 -1.94 0.00 0.00 0.03 0.00 0.00 46.19 44.10 1aqa s LEU 25 CO 0.07 -0.43 0.86 1.57 0.23 0.00 0.00 176.35 178.64 1aqa n HIS 26 N 4.87 -2.08 -3.51 0.29 -0.00 -1.26 -2.51 115.22 111.01 1aqa n HIS 26 Ca -0.11 0.89 -0.22 0.00 -0.00 0.00 0.00 57.72 58.28 1aqa n HIS 26 Cb 0.44 -4.72 0.04 0.00 -0.00 0.00 0.00 29.99 25.74 1aqa n HIS 26 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1aqa n HIS 27 N -4.25 -2.21 -3.50 1.57 8.25 -1.26 -5.02 115.22 108.80 1aqa n HIS 27 Ca -0.27 0.69 0.00 0.00 -0.26 0.00 0.00 57.72 57.87 1aqa n HIS 27 Cb 0.67 -3.59 -0.05 0.00 1.12 0.00 0.00 29.99 28.14 1aqa n HIS 27 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 1aqa s LYS 28 N -5.05 0.38 -0.22 -0.41 1.02 -1.04 -4.69 119.74 109.73 1aqa s LYS 28 Ca 0.33 0.89 -0.24 0.00 0.02 0.00 0.00 55.97 56.98 1aqa s LYS 28 Cb -0.10 0.47 -0.01 0.00 -0.52 0.00 0.00 37.83 37.66 1aqa s LYS 28 CO 0.83 -0.12 0.78 0.08 -0.92 0.00 0.00 175.35 176.00 1aqa s VAL 29 N 2.34 4.89 -0.11 3.17 1.01 0.65 -0.30 120.40 132.05 1aqa s VAL 29 Ca -0.05 1.49 -0.00 0.00 0.00 0.00 0.00 61.98 63.42 1aqa s VAL 29 Cb -0.07 -4.08 -0.02 0.00 0.00 0.00 0.00 36.38 32.21 1aqa s VAL 29 CO -0.18 -0.02 -0.09 -0.31 0.00 0.00 0.00 175.10 174.51 1aqa s TYR 30 N 2.54 2.90 0.38 5.22 2.02 -1.10 -0.71 117.35 128.60 1aqa s TYR 30 Ca 0.34 -0.28 -0.26 0.00 -0.37 0.00 0.00 57.07 56.50 1aqa s TYR 30 Cb -0.16 -1.81 -0.09 0.00 -0.40 0.00 0.00 41.96 39.51 1aqa s TYR 30 CO 0.09 0.05 1.15 0.16 -1.57 0.00 0.00 175.55 175.43 1aqa s ASP 31 N -0.13 6.65 -0.09 2.29 1.47 -1.26 -1.51 116.67 124.09 1aqa s ASP 31 Ca 0.01 2.31 0.25 0.00 1.18 0.00 0.00 52.55 56.30 1aqa s ASP 31 Cb -0.13 -2.61 0.46 0.00 -0.34 0.00 0.00 42.92 40.29 1aqa s ASP 31 CO 0.03 -0.58 1.15 0.00 0.68 0.00 0.00 175.17 176.45 1aqa n LEU 32 N 0.22 1.21 -2.89 2.11 -0.00 0.48 -4.96 117.00 113.17 1aqa n LEU 32 Ca 0.04 -2.36 -0.08 0.00 -0.00 0.00 0.00 56.01 53.61 1aqa n LEU 32 Cb 0.46 0.17 -0.02 0.00 -0.00 0.00 0.00 43.42 44.03 1aqa n LEU 32 CO 0.51 0.69 1.38 1.07 -0.00 0.00 0.00 177.39 181.03 1aqa n THR 33 N 0.11 0.98 0.01 1.47 5.66 -1.20 -2.59 114.28 118.72 1aqa n THR 33 Ca 0.06 -0.56 0.00 0.00 -3.05 0.00 0.00 64.05 60.50 1aqa n THR 33 Cb 1.03 -1.73 0.00 0.00 -1.55 0.00 0.00 70.33 68.07 1aqa n THR 33 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1aqa n LYS 34 N 4.17 0.00 0.19 1.09 3.00 -1.26 -4.77 118.16 120.58 1aqa n LYS 34 Ca 0.17 0.00 0.18 0.00 -0.00 0.00 0.00 58.31 58.66 1aqa n LYS 34 Cb 0.10 0.00 0.82 0.00 0.00 0.00 0.00 35.03 35.95 1aqa n LYS 34 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.40 177.75 1aqa h PHE 35 N 0.00 0.00 -0.72 5.64 3.57 -1.90 -0.64 116.94 122.89 1aqa h PHE 35 Ca 0.00 0.00 0.15 0.00 3.53 0.00 0.00 57.97 61.65 1aqa h PHE 35 Cb 0.00 0.00 -0.14 0.00 2.79 0.00 0.00 35.95 38.60 1aqa h PHE 35 CO 0.00 0.00 -0.16 1.28 -2.23 0.00 0.00 178.31 177.20 1aqa n LEU 36 N -3.65 -0.24 0.23 0.59 4.77 -1.20 -0.06 117.00 117.42 1aqa n LEU 36 Ca 0.03 1.24 0.11 0.00 -0.03 0.00 0.00 56.01 57.36 1aqa n LEU 36 Cb 0.41 -0.38 0.40 0.00 -2.33 0.00 0.00 43.42 41.52 1aqa n LEU 36 CO 0.26 -1.19 0.82 -0.08 -1.33 0.00 0.00 177.39 175.86 1aqa h GLU 37 N 0.00 0.00 0.00 3.23 4.81 -1.46 -2.81 114.58 118.35 1aqa h GLU 37 Ca 0.35 0.00 -0.39 0.00 -0.13 0.00 0.00 59.36 59.19 1aqa h GLU 37 Cb 0.56 0.00 -0.07 0.00 0.63 0.00 0.00 28.75 29.87 1aqa h GLU 37 CO -0.74 0.15 -2.47 -1.91 -0.73 0.00 0.00 179.01 173.32 1aqa n GLU 38 N -3.22 0.63 -1.60 1.92 2.13 0.91 -4.94 120.64 116.47 1aqa n GLU 38 Ca 0.01 0.16 -0.46 0.00 0.66 0.00 0.00 57.16 57.54 1aqa n GLU 38 Cb 0.46 -1.51 -0.02 0.00 0.27 0.00 0.00 31.44 30.64 1aqa n GLU 38 CO 0.00 0.00 0.00 1.58 -0.41 0.00 0.00 177.13 178.30 1aqa n HIS 39 N -3.38 1.41 0.29 4.31 -0.00 -0.03 -4.87 115.22 112.95 1aqa n HIS 39 Ca -0.46 0.66 0.15 0.00 0.46 0.00 0.00 57.72 58.53 1aqa n HIS 39 Cb 0.97 -2.29 0.88 0.00 -0.12 0.00 0.00 29.99 29.43 1aqa n HIS 39 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 1aqa h PRO 40 N 2.64 0.00 -0.40 1.57 0.13 -1.93 0.14 132.00 134.15 1aqa h PRO 40 Ca -0.41 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 1aqa h PRO 40 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1aqa h PRO 40 CO 0.65 0.04 0.00 0.41 -0.23 0.00 0.00 178.00 178.87 1aqa n GLY 41 N -1.12 1.08 7.00 1.56 0.00 -1.26 -5.06 105.19 107.40 1aqa n GLY 41 Ca -0.03 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.48 1aqa n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1aqa n GLY 42 N 1.26 0.84 0.19 -0.02 0.00 0.48 -4.38 105.19 103.54 1aqa n GLY 42 Ca 0.16 -0.84 -0.13 0.00 0.00 0.00 0.00 46.02 45.22 1aqa n GLY 42 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1aqa h GLU 43 N 0.00 -0.37 -0.22 1.61 4.11 -1.80 -3.39 114.58 114.52 1aqa h GLU 43 Ca 0.00 0.02 0.02 0.00 0.07 0.00 0.00 59.36 59.47 1aqa h GLU 43 Cb 0.00 0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.31 1aqa h GLU 43 CO 0.00 -0.03 -0.13 0.39 0.07 0.00 0.00 179.01 179.31 1aqa n GLU 44 N -5.09 -0.10 -0.26 1.06 1.02 -1.26 -0.08 120.64 115.92 1aqa n GLU 44 Ca -0.09 0.56 0.02 0.00 -0.02 0.00 0.00 57.16 57.64 1aqa n GLU 44 Cb 0.26 -0.84 0.24 0.00 -0.02 0.00 0.00 31.44 31.09 1aqa n GLU 44 CO 0.00 0.00 0.00 -0.39 1.18 0.00 0.00 177.13 177.92 1aqa h VAL 45 N 0.00 1.13 0.37 2.62 -1.51 -1.78 0.43 116.25 117.51 1aqa h VAL 45 Ca 0.04 -0.35 -0.02 0.00 -1.23 0.00 0.00 66.70 65.14 1aqa h VAL 45 Cb 0.09 0.02 0.00 0.00 -2.13 0.00 0.00 31.29 29.27 1aqa h VAL 45 CO -0.21 0.19 -0.18 -0.07 -1.23 0.00 0.00 177.57 176.07 1aqa h LEU 46 N 1.02 -0.42 -0.36 4.19 3.38 -0.69 -3.29 115.31 119.15 1aqa h LEU 46 Ca 0.33 -0.14 0.08 0.00 0.09 0.00 0.00 57.88 58.25 1aqa h LEU 46 Cb 0.05 0.11 -0.08 0.00 0.09 0.00 0.00 40.66 40.82 1aqa h LEU 46 CO -0.10 0.01 -0.20 -0.09 0.09 0.00 0.00 178.44 178.14 1aqa h ARG 47 N -0.96 -0.14 0.00 1.13 2.43 -0.11 0.04 114.38 116.77 1aqa h ARG 47 Ca -0.05 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.13 1aqa h ARG 47 Cb 0.53 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.11 1aqa h ARG 47 CO 0.08 -0.09 0.00 1.05 -1.51 0.00 0.00 179.97 179.50 1aqa h GLU 48 N -0.15 0.00 -0.15 0.20 4.11 -1.06 -1.08 114.58 116.45 1aqa h GLU 48 Ca 0.18 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.61 1aqa h GLU 48 Cb 0.43 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.68 1aqa h GLU 48 CO -0.45 0.00 0.00 0.94 0.07 0.00 0.00 179.01 179.57 1aqa n GLN 49 N -2.64 1.53 -2.61 1.06 -0.06 -0.16 -5.01 117.38 109.49 1aqa n GLN 49 Ca -0.01 -1.51 -0.33 0.00 -2.00 0.00 0.00 57.00 53.16 1aqa n GLN 49 Cb 0.14 -1.21 -0.05 0.00 -4.06 0.00 0.00 30.24 25.06 1aqa n GLN 49 CO 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 177.06 176.86 1aqa s ALA 50 N -0.91 3.01 -1.60 1.69 0.00 -0.30 -2.40 121.76 121.25 1aqa s ALA 50 Ca 0.16 0.36 -0.12 0.00 0.00 0.00 0.00 51.96 52.36 1aqa s ALA 50 Cb 0.09 -3.16 0.10 0.00 0.00 0.00 0.00 23.12 20.16 1aqa s ALA 50 CO 0.13 -0.09 0.67 0.41 0.00 0.00 0.00 175.76 176.88 1aqa n GLY 51 N -0.88 -0.38 3.37 0.00 0.00 0.50 -4.65 105.19 103.15 1aqa n GLY 51 Ca 0.07 0.14 -0.11 0.00 0.00 0.00 0.00 46.02 46.13 1aqa n GLY 51 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1aqa s GLY 52 N -3.64 1.01 -0.80 -0.02 0.00 -1.01 -3.72 107.32 99.14 1aqa s GLY 52 Ca 0.50 -1.31 -0.07 0.00 0.00 0.00 0.00 44.72 43.84 1aqa s GLY 52 CO 0.91 -1.04 2.97 2.09 0.00 0.00 0.00 173.10 178.02 1aqa n ASP 53 N -0.31 6.36 0.25 1.64 5.75 -1.26 -1.58 116.55 127.40 1aqa n ASP 53 Ca 0.00 -2.44 0.17 0.00 -0.01 0.00 0.00 54.79 52.51 1aqa n ASP 53 Cb 0.64 -1.35 0.78 0.00 -1.03 0.00 0.00 41.12 40.16 1aqa n ASP 53 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1aqa h ALA 54 N 4.47 1.00 0.00 2.12 0.00 -1.69 -3.27 119.26 121.89 1aqa h ALA 54 Ca 0.51 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.42 1aqa h ALA 54 Cb 0.73 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1aqa h ALA 54 CO 1.06 0.00 0.00 2.41 0.00 0.00 0.00 179.25 182.72 1aqa n THR 55 N -2.82 0.00 0.07 0.00 -1.04 0.95 0.15 114.28 111.58 1aqa n THR 55 Ca -0.00 0.00 -0.04 0.00 -2.04 0.00 0.00 64.05 61.97 1aqa n THR 55 Cb 0.20 0.00 -0.02 0.00 -1.82 0.00 0.00 70.33 68.69 1aqa n THR 55 CO 0.00 0.00 0.00 -0.33 -0.64 0.00 0.00 175.07 174.10 1aqa h GLU 56 N 0.00 -0.23 0.00 -2.82 5.08 -1.86 -1.53 114.58 113.21 1aqa h GLU 56 Ca 0.00 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1aqa h GLU 56 Cb 0.00 0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.30 1aqa h GLU 56 CO 0.00 -0.15 0.00 -1.71 -1.00 0.00 0.00 179.01 176.15 1aqa n ASN 57 N -4.30 0.30 0.00 1.42 5.15 -0.71 -0.57 115.26 116.56 1aqa n ASN 57 Ca -0.03 0.61 0.00 0.00 -0.60 0.00 0.00 54.58 54.56 1aqa n ASN 57 Cb 0.09 -0.66 0.00 0.00 -0.53 0.00 0.00 39.78 38.69 1aqa n ASN 57 CO 0.00 0.00 0.00 0.33 1.40 0.00 0.00 177.26 178.99 1aqa n PHE 58 N -1.87 0.00 0.18 1.20 7.35 0.12 -4.11 117.46 120.32 1aqa n PHE 58 Ca 0.01 0.00 0.06 0.00 -0.76 0.00 0.00 57.45 56.76 1aqa n PHE 58 Cb 0.09 -0.41 0.12 0.00 0.35 0.00 0.00 39.48 39.64 1aqa n PHE 58 CO 0.00 0.00 0.00 1.05 -0.76 0.00 0.00 176.76 177.05 1aqa h GLU 59 N 0.00 0.00 0.00 -4.13 4.11 -0.20 -2.20 114.58 112.15 1aqa h GLU 59 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 1aqa h GLU 59 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1aqa h GLU 59 CO 0.00 0.31 0.00 -3.47 0.07 0.00 0.00 179.01 175.92 1aqa n ASP 60 N -3.20 0.00 0.00 3.06 2.03 0.27 -3.90 116.55 114.80 1aqa n ASP 60 Ca 0.02 -0.29 0.04 0.00 0.52 0.00 0.00 54.79 55.08 1aqa n ASP 60 Cb 0.63 -0.20 0.25 0.00 -0.72 0.00 0.00 41.12 41.08 1aqa n ASP 60 CO 0.00 0.00 0.00 0.55 -1.92 0.00 0.00 177.20 175.83 1aqa n VAL 61 N -1.20 0.00 -2.40 5.18 3.14 -0.83 -4.78 118.33 117.43 1aqa n VAL 61 Ca 0.14 0.00 -0.08 0.00 -2.96 0.00 0.00 64.34 61.45 1aqa n VAL 61 Cb 0.17 -0.16 0.01 0.00 -1.06 0.00 0.00 33.84 32.79 1aqa n VAL 61 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1aqa n GLY 62 N 0.57 0.21 3.76 7.55 0.00 -1.25 -5.01 105.19 111.01 1aqa n GLY 62 Ca 0.06 -0.50 -0.41 0.00 0.00 0.00 0.00 46.02 45.17 1aqa n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1aqa s HIS 63 N -2.63 2.95 0.46 1.61 3.76 -1.26 -5.00 115.29 115.18 1aqa s HIS 63 Ca 0.07 1.23 -0.23 0.00 -0.15 0.00 0.00 55.06 55.99 1aqa s HIS 63 Cb -0.03 -3.79 -0.07 0.00 1.11 0.00 0.00 32.58 29.79 1aqa s HIS 63 CO 0.09 -2.36 1.18 -1.12 -0.85 0.00 0.00 174.74 171.69 1aqa s SER 64 N -0.13 6.15 0.37 1.40 0.01 -1.26 -4.91 113.70 115.32 1aqa s SER 64 Ca 0.53 2.34 0.19 0.00 1.31 0.00 0.00 55.95 60.33 1aqa s SER 64 Cb -0.42 -2.61 1.19 0.00 0.21 0.00 0.00 66.02 64.39 1aqa s SER 64 CO 0.52 -0.94 1.66 0.74 0.41 0.00 0.00 173.24 175.63 1aqa h THR 65 N 1.90 0.27 -0.77 1.44 2.02 -2.00 0.97 112.91 116.74 1aqa h THR 65 Ca -0.49 -0.09 0.14 0.00 0.77 0.00 0.00 66.41 66.74 1aqa h THR 65 Cb 1.25 -0.01 -0.14 0.00 -1.74 0.00 0.00 68.15 67.51 1aqa h THR 65 CO 0.60 0.05 -0.29 0.44 0.37 0.00 0.00 175.52 176.69 1aqa h ASP 66 N 0.26 -1.04 0.34 4.18 5.19 -1.99 0.32 116.42 123.68 1aqa h ASP 66 Ca 0.74 0.25 -0.02 0.00 -0.62 0.00 0.00 57.03 57.38 1aqa h ASP 66 Cb 1.90 0.58 -0.00 0.00 0.18 0.00 0.00 39.33 41.99 1aqa h ASP 66 CO -0.53 -0.29 -0.11 0.00 -3.12 0.00 0.00 179.24 175.20 1aqa h ALA 67 N 1.43 1.31 0.20 3.45 0.00 -1.16 -1.57 119.26 122.92 1aqa h ALA 67 Ca 0.32 -0.10 -0.29 0.00 0.00 0.00 0.00 54.91 54.84 1aqa h ALA 67 Cb 0.58 -0.02 0.03 0.00 0.00 0.00 0.00 17.79 18.38 1aqa h ALA 67 CO -0.81 0.14 -1.33 -0.09 0.00 0.00 0.00 179.25 177.16 1aqa h ARG 68 N 0.00 0.43 -0.28 0.00 2.43 -0.76 -3.34 114.38 112.86 1aqa h ARG 68 Ca -0.00 -0.73 -0.05 0.00 -0.81 0.00 0.00 59.98 58.39 1aqa h ARG 68 Cb 0.31 0.27 -0.01 0.00 -0.42 0.00 0.00 29.97 30.13 1aqa h ARG 68 CO 0.01 1.35 -0.04 1.49 -1.51 0.00 0.00 179.97 181.27 1aqa h GLU 69 N -0.05 0.52 -0.06 0.20 4.81 0.48 -0.34 114.58 120.14 1aqa h GLU 69 Ca -0.24 -0.19 0.02 0.00 -0.13 0.00 0.00 59.36 58.82 1aqa h GLU 69 Cb 1.97 -0.04 -0.00 0.00 0.63 0.00 0.00 28.75 31.32 1aqa h GLU 69 CO 0.21 0.71 0.07 1.37 -0.73 0.00 0.00 179.01 180.63 1aqa h LEU 70 N 0.28 0.00 -0.92 1.64 -0.00 -1.65 -2.85 115.31 111.81 1aqa h LEU 70 Ca 0.07 0.00 0.03 0.00 -0.00 0.00 0.00 57.88 57.98 1aqa h LEU 70 Cb 0.50 0.00 -0.05 0.00 -0.00 0.00 0.00 40.66 41.11 1aqa h LEU 70 CO 0.02 0.00 0.61 0.77 -0.00 0.00 0.00 178.44 179.84 1aqa h SER 71 N 0.00 1.02 -0.03 0.17 4.64 -1.17 0.82 113.55 119.00 1aqa h SER 71 Ca 0.03 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.33 1aqa h SER 71 Cb 0.16 -0.24 0.00 0.00 -0.31 0.00 0.00 62.40 62.01 1aqa h SER 71 CO -0.00 0.72 0.00 2.29 -0.87 0.00 0.00 176.83 178.97 1aqa n LYS 72 N -4.48 1.15 0.05 4.77 -0.00 -1.07 -3.22 118.16 115.35 1aqa n LYS 72 Ca 0.11 -0.14 -0.17 0.00 -0.00 0.00 0.00 58.31 58.12 1aqa n LYS 72 Cb 0.06 -1.35 -0.14 0.00 -0.00 0.00 0.00 35.03 33.60 1aqa n LYS 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1aqa h THR 73 N 0.19 1.04 0.00 0.58 1.03 -0.97 -3.44 112.91 111.33 1aqa h THR 73 Ca 0.00 -2.71 0.00 0.00 -0.01 0.00 0.00 66.41 63.69 1aqa h THR 73 Cb 0.38 2.69 0.00 0.00 -1.07 0.00 0.00 68.15 70.14 1aqa h THR 73 CO 0.01 0.80 0.00 -1.22 -0.01 0.00 0.00 175.52 175.10 1aqa n TYR 74 N -3.42 0.00 -2.75 0.00 4.01 -1.20 -5.06 117.16 108.75 1aqa n TYR 74 Ca -0.19 0.00 -0.03 0.00 -0.16 0.00 0.00 57.90 57.52 1aqa n TYR 74 Cb 1.05 0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 40.05 1aqa n TYR 74 CO 0.00 0.00 0.00 -0.89 -0.46 0.00 0.00 176.86 175.51 1aqa n ILE 75 N -0.31-10.13 0.09 -0.72 5.41 -1.26 -4.97 119.36 107.46 1aqa n ILE 75 Ca 0.00 2.00 0.11 0.00 1.00 0.00 0.00 62.75 65.85 1aqa n ILE 75 Cb 0.00 -5.76 -0.02 0.00 -0.71 0.00 0.00 39.64 33.14 1aqa n ILE 75 CO 0.00 0.00 0.00 2.30 0.00 0.00 0.00 176.55 178.85 1aqa n ILE 76 N 1.60 0.59 -3.82 1.39 -5.35 0.11 -5.01 119.36 108.87 1aqa n ILE 76 Ca -0.24 -0.55 -0.00 0.00 -0.27 0.00 0.00 62.75 61.69 1aqa n ILE 76 Cb 0.40 -0.33 0.01 0.00 -1.74 0.00 0.00 39.64 37.99 1aqa n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1aqa n GLY 77 N 1.20 0.64 0.00 3.28 0.00 -1.05 -4.22 105.19 105.04 1aqa n GLY 77 Ca -0.01 -1.01 0.00 0.00 0.00 0.00 0.00 46.02 45.00 1aqa n GLY 77 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1aqa n GLU 78 N -0.49 0.00 0.00 1.61 1.02 0.10 -0.25 120.64 122.62 1aqa n GLU 78 Ca 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 1aqa n GLU 78 Cb 0.35 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.77 1aqa n GLU 78 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 1aqa n LEU 79 N -0.76 0.00 -4.73 -4.62 7.94 -1.26 -3.58 117.00 109.99 1aqa n LEU 79 Ca 0.00 0.00 -0.42 0.00 -1.11 0.00 0.00 56.01 54.48 1aqa n LEU 79 Cb 0.00 0.00 -0.01 0.00 0.53 0.00 0.00 43.42 43.94 1aqa n LEU 79 CO 0.00 0.00 1.05 1.57 -1.11 0.00 0.00 177.39 178.90 1aqa n HIS 80 N -0.54 2.64 -1.10 1.96 -0.00 0.61 -4.52 115.22 114.28 1aqa n HIS 80 Ca 0.00 0.46 -0.33 0.00 -0.00 0.00 0.00 57.72 57.86 1aqa n HIS 80 Cb 0.00 -2.49 -0.02 0.00 -0.00 0.00 0.00 29.99 27.48 1aqa n HIS 80 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 1aqa n PRO 81 N 0.80 2.57 0.06 1.57 -0.04 -1.26 -2.63 135.00 136.06 1aqa n PRO 81 Ca 0.04 -1.88 0.00 0.00 -0.04 0.00 0.00 63.50 61.62 1aqa n PRO 81 Cb 0.37 -2.73 0.00 0.00 -0.04 0.00 0.00 33.50 31.10 1aqa n PRO 81 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1aqa n ASP 82 N 4.78 -0.78 -0.14 3.54 -0.08 -1.26 -4.87 116.55 117.74 1aqa n ASP 82 Ca 0.56 0.24 0.26 0.00 -1.51 0.00 0.00 54.79 54.34 1aqa n ASP 82 Cb 0.24 0.94 0.70 0.00 2.34 0.00 0.00 41.12 45.33 1aqa n ASP 82 CO 0.00 0.00 0.00 0.44 0.12 0.00 0.00 177.20 177.76 1aqa h ASP 83 N 0.00 0.04 -1.07 1.67 3.32 -1.89 0.65 116.42 119.13 1aqa h ASP 83 Ca 0.00 0.00 0.31 0.00 0.02 0.00 0.00 57.03 57.37 1aqa h ASP 83 Cb 0.00 -0.00 -0.04 0.00 0.22 0.00 0.00 39.33 39.50 1aqa h ASP 83 CO 0.00 0.01 1.23 -0.09 -1.72 0.00 0.00 179.24 178.68 1aqa h ARG 84 N 0.04 0.00 -0.22 3.56 2.43 -1.87 0.18 114.38 118.50 1aqa h ARG 84 Ca 0.39 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.56 1aqa h ARG 84 Cb 1.50 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.05 1aqa h ARG 84 CO -0.02 0.00 0.00 0.45 -1.51 0.00 0.00 179.97 178.89 1aqa n SER 85 N -3.27 2.55 -0.03 -3.80 2.88 0.22 -4.50 113.62 107.67 1aqa n SER 85 Ca 0.24 -1.79 -0.19 0.00 -1.33 0.00 0.00 58.87 55.80 1aqa n SER 85 Cb 1.56 -0.14 -0.13 0.00 -0.75 0.00 0.00 64.21 64.74 1aqa n SER 85 CO 0.00 0.00 0.00 0.11 -1.23 0.00 0.00 175.04 173.92 1aqa h LYS 86 N 2.19 0.13 -5.78 -1.46 1.79 -0.78 -3.43 116.57 109.23 1aqa h LYS 86 Ca 0.00 -0.23 -0.49 0.00 -2.18 0.00 0.00 60.65 57.75 1aqa h LYS 86 Cb 0.64 0.08 -0.00 0.00 -1.58 0.00 0.00 32.23 31.37 1aqa h LYS 86 CO 0.00 1.11 1.53 0.42 -1.08 0.00 0.00 179.45 181.43 1aqa s ILE 87 N -2.38 3.12 0.00 1.86 1.09 -1.18 -5.10 121.20 118.61 1aqa s ILE 87 Ca -0.21 0.08 0.00 0.00 -1.10 0.00 0.00 60.65 59.42 1aqa s ILE 87 Cb 0.02 -3.28 0.00 0.00 -1.06 0.00 0.00 42.46 38.14 1aqa s ILE 87 CO 0.72 -0.26 0.00 0.00 -0.10 0.00 0.00 174.94 175.30