#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qle s VAL 2 N 0.00 5.27 -0.06 6.31 1.01 -1.25 -3.11 120.40 128.57 1qle s VAL 2 Ca 0.00 0.03 0.05 0.00 0.00 0.00 0.00 61.98 62.06 1qle s VAL 2 Cb 0.00 -3.65 -0.00 0.00 0.00 0.00 0.00 36.38 32.72 1qle s VAL 2 CO 0.00 0.10 -0.21 -0.54 0.00 0.00 0.00 175.10 174.45 1qle s LYS 3 N 1.80 2.34 -0.33 2.72 -0.14 -0.02 -4.97 119.74 121.14 1qle s LYS 3 Ca 0.08 -0.75 0.01 0.00 -1.36 0.00 0.00 55.97 53.95 1qle s LYS 3 Cb -0.17 -1.92 0.09 0.00 -1.68 0.00 0.00 37.83 34.15 1qle s LYS 3 CO 0.11 0.25 0.04 -0.51 -0.76 0.00 0.00 175.35 174.48 1qle s LEU 4 N 0.12 4.46 -0.13 3.17 1.43 -1.26 -1.76 118.68 124.71 1qle s LEU 4 Ca -0.09 -1.81 -0.17 0.00 -1.03 0.00 0.00 54.13 51.03 1qle s LEU 4 Cb -0.14 -1.68 -0.04 0.00 0.03 0.00 0.00 46.19 44.36 1qle s LEU 4 CO 0.05 -0.36 0.42 -1.58 0.23 0.00 0.00 176.35 175.11 1qle s GLN 5 N 1.06 4.30 0.32 1.70 2.00 0.17 -3.36 119.66 125.84 1qle s GLN 5 Ca 0.03 0.34 0.09 0.00 -2.00 0.00 0.00 55.36 53.83 1qle s GLN 5 Cb -0.20 -3.42 -0.05 0.00 0.80 0.00 0.00 33.01 30.13 1qle s GLN 5 CO -0.05 0.20 0.01 -1.21 -0.50 0.00 0.00 175.29 173.74 1qle s GLU 6 N 0.51 2.14 0.01 1.67 0.41 -1.26 0.14 118.70 122.32 1qle s GLU 6 Ca 0.23 -1.63 -0.27 0.00 -0.41 0.00 0.00 54.97 52.88 1qle s GLU 6 Cb -0.15 -2.01 0.09 0.00 -1.78 0.00 0.00 34.13 30.28 1qle s GLU 6 CO 0.08 0.21 1.24 -1.13 -0.49 0.00 0.00 175.26 175.17 1qle n SER 7 N -0.94 -1.26 0.00 -0.19 3.41 -0.31 -4.88 113.62 109.44 1qle n SER 7 Ca -0.05 -1.34 0.00 0.00 -0.26 0.00 0.00 58.87 57.23 1qle n SER 7 Cb 0.61 1.97 0.00 0.00 -0.26 0.00 0.00 64.21 66.53 1qle n SER 7 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1qle n GLY 8 N -0.89 3.33 3.76 5.00 0.00 -1.26 -0.34 105.19 114.79 1qle n GLY 8 Ca 0.04 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.70 1qle n GLY 8 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1qle s GLY 9 N -2.94 2.72 0.11 -0.02 0.00 -1.26 -4.52 107.32 101.41 1qle s GLY 9 Ca 0.00 0.97 -0.14 0.00 0.00 0.00 0.00 44.72 45.55 1qle s GLY 9 CO 0.00 1.36 0.67 1.34 0.00 0.00 0.00 173.10 176.46 1qle n ASP 10 N -1.55 -1.08 -4.64 1.64 2.03 -0.90 -4.86 116.55 107.19 1qle n ASP 10 Ca 0.13 -1.55 -0.39 0.00 0.52 0.00 0.00 54.79 53.50 1qle n ASP 10 Cb 0.50 1.76 -0.08 0.00 -0.72 0.00 0.00 41.12 42.58 1qle n ASP 10 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 1qle s LEU 11 N 0.00 4.10 0.09 -2.67 2.96 -1.26 -1.99 118.68 119.91 1qle s LEU 11 Ca 0.15 0.45 0.02 0.00 -0.22 0.00 0.00 54.13 54.52 1qle s LEU 11 Cb -0.02 -2.51 -0.04 0.00 0.50 0.00 0.00 46.19 44.13 1qle s LEU 11 CO 0.03 -0.14 -0.07 -0.69 -1.32 0.00 0.00 176.35 174.17 1qle s VAL 12 N 1.68 0.65 0.36 1.68 1.01 -0.24 -4.98 120.40 120.56 1qle s VAL 12 Ca 0.18 -1.78 0.01 0.00 0.00 0.00 0.00 61.98 60.39 1qle s VAL 12 Cb -0.15 -1.48 -0.03 0.00 0.00 0.00 0.00 36.38 34.72 1qle s VAL 12 CO 0.09 -0.79 0.56 0.00 0.00 0.00 0.00 175.10 174.96 1qle s GLN 13 N -3.43 3.43 0.44 2.72 -2.07 -1.24 -1.21 119.66 118.31 1qle s GLN 13 Ca 0.08 -0.36 -0.22 0.00 -1.82 0.00 0.00 55.36 53.04 1qle s GLN 13 Cb 0.03 -2.65 -0.12 0.00 -1.09 0.00 0.00 33.01 29.18 1qle s GLN 13 CO -0.04 0.10 0.62 -2.30 -1.32 0.00 0.00 175.29 172.35 1qle n PRO 14 N -1.82 0.68 0.00 9.60 -0.02 -1.21 -0.41 135.00 141.83 1qle n PRO 14 Ca -0.04 0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.69 1qle n PRO 14 Cb 0.56 -1.62 0.00 0.00 -0.02 0.00 0.00 33.50 32.42 1qle n PRO 14 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1qle n GLY 15 N 1.69 2.79 3.75 -1.23 0.00 -0.31 -4.91 105.19 106.98 1qle n GLY 15 Ca 0.11 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.82 1qle n GLY 15 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1qle s GLY 16 N -1.84 1.79 0.56 -0.02 0.00 0.46 -4.04 107.32 104.23 1qle s GLY 16 Ca 0.00 0.39 0.06 0.00 0.00 0.00 0.00 44.72 45.16 1qle s GLY 16 CO 0.00 0.75 0.77 -0.45 0.00 0.00 0.00 173.10 174.16 1qle s SER 17 N -3.09 5.14 0.00 1.64 0.15 -1.26 -2.84 113.70 113.43 1qle s SER 17 Ca 0.63 -0.48 0.00 0.00 0.70 0.00 0.00 55.95 56.81 1qle s SER 17 Cb -0.19 -0.25 0.00 0.00 -1.71 0.00 0.00 66.02 63.87 1qle s SER 17 CO 0.53 -1.25 0.00 -0.11 1.20 0.00 0.00 173.24 173.61 1qle n LEU 18 N -2.27 0.00 -3.56 3.45 7.94 -0.98 -4.92 117.00 116.65 1qle n LEU 18 Ca 0.12 0.00 -0.29 0.00 -1.11 0.00 0.00 56.01 54.73 1qle n LEU 18 Cb 0.60 0.00 -0.14 0.00 0.53 0.00 0.00 43.42 44.41 1qle n LEU 18 CO 0.41 0.00 -0.33 -0.75 -1.11 0.00 0.00 177.39 175.62 1qle s LYS 19 N -1.88 0.37 0.65 1.96 2.20 -1.26 -0.65 119.74 121.13 1qle s LYS 19 Ca 0.00 -0.81 -0.16 0.00 -0.36 0.00 0.00 55.97 54.65 1qle s LYS 19 Cb 0.00 -1.35 -0.01 0.00 -1.51 0.00 0.00 37.83 34.97 1qle s LYS 19 CO 0.00 -1.06 1.13 -0.51 -0.36 0.00 0.00 175.35 174.55 1qle s LEU 20 N 1.78 3.44 -0.17 5.43 1.43 -1.08 -4.49 118.68 125.02 1qle s LEU 20 Ca 0.11 2.07 -0.04 0.00 -1.03 0.00 0.00 54.13 55.24 1qle s LEU 20 Cb -0.18 -4.56 0.08 0.00 0.03 0.00 0.00 46.19 41.56 1qle s LEU 20 CO -0.27 -1.64 0.23 -0.55 0.23 0.00 0.00 176.35 174.36 1qle s SER 21 N -2.38 1.00 0.14 2.29 0.15 0.54 -2.60 113.70 112.84 1qle s SER 21 Ca 0.69 0.06 0.02 0.00 0.70 0.00 0.00 55.95 57.42 1qle s SER 21 Cb -0.22 0.48 -0.04 0.00 -1.71 0.00 0.00 66.02 64.53 1qle s SER 21 CO 0.39 -0.29 0.28 0.00 1.20 0.00 0.00 173.24 174.82 1qle s ALA 23 N -1.73 0.12 -0.04 0.00 0.00 0.37 -0.83 121.76 119.65 1qle s ALA 23 Ca 0.35 -0.72 -0.09 0.00 0.00 0.00 0.00 51.96 51.50 1qle s ALA 23 Cb -0.11 0.22 0.02 0.00 0.00 0.00 0.00 23.12 23.25 1qle s ALA 23 CO 0.28 -0.29 0.21 0.00 0.00 0.00 0.00 175.76 175.97 1qle s ALA 24 N -2.59 -0.52 -0.00 0.00 0.00 -0.56 0.42 121.76 118.50 1qle s ALA 24 Ca -0.05 0.33 -0.06 0.00 0.00 0.00 0.00 51.96 52.18 1qle s ALA 24 Cb -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 23.12 22.97 1qle s ALA 24 CO -0.05 -0.17 0.12 -1.54 0.00 0.00 0.00 175.76 174.12 1qle s SER 25 N -0.62 0.03 0.00 0.00 1.04 -0.72 -4.86 113.70 108.57 1qle s SER 25 Ca -0.07 -0.17 0.00 0.00 0.48 0.00 0.00 55.95 56.19 1qle s SER 25 Cb -0.04 0.21 0.00 0.00 0.10 0.00 0.00 66.02 66.28 1qle s SER 25 CO 0.01 -0.31 0.00 0.61 0.98 0.00 0.00 173.24 174.53 1qle n GLY 26 N 1.72 3.11 3.59 7.32 0.00 -1.18 -0.84 105.19 118.90 1qle n GLY 26 Ca -0.21 -0.96 -0.28 0.00 0.00 0.00 0.00 46.02 44.56 1qle n GLY 26 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1qle s PHE 27 N -0.40 2.73 -0.01 1.61 -0.71 -1.26 -4.85 117.98 115.09 1qle s PHE 27 Ca 0.00 -0.17 -0.30 0.00 -1.04 0.00 0.00 56.93 55.42 1qle s PHE 27 Cb 0.00 -1.38 -0.07 0.00 -1.21 0.00 0.00 43.02 40.35 1qle s PHE 27 CO 0.00 0.47 1.82 0.99 -1.34 0.00 0.00 175.22 177.16 1qle s THR 28 N -1.44 3.29 0.15 -4.49 2.01 -1.26 -4.88 115.64 109.02 1qle s THR 28 Ca 0.23 0.35 -0.08 0.00 0.31 0.00 0.00 61.69 62.51 1qle s THR 28 Cb -0.10 -3.23 -0.09 0.00 0.01 0.00 0.00 72.50 69.09 1qle s THR 28 CO 0.15 -0.03 1.42 0.15 -0.69 0.00 0.00 174.62 175.62 1qle h PHE 29 N 10.15 0.89 0.00 4.92 3.57 -1.94 -3.16 116.94 131.37 1qle h PHE 29 Ca -0.45 -0.34 0.00 0.00 3.53 0.00 0.00 57.97 60.71 1qle h PHE 29 Cb 1.21 -0.16 0.00 0.00 2.79 0.00 0.00 35.95 39.79 1qle h PHE 29 CO 0.92 1.13 0.00 0.43 -2.23 0.00 0.00 178.31 178.57 1qle n SER 30 N -3.95 0.00 -1.04 0.41 7.64 -1.26 -2.80 113.62 112.62 1qle n SER 30 Ca -0.05 0.38 0.06 0.00 1.01 0.00 0.00 58.87 60.28 1qle n SER 30 Cb 0.66 -0.43 0.26 0.00 -1.01 0.00 0.00 64.21 63.69 1qle n SER 30 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1qle n SER 31 N -1.43 3.84 -3.97 6.43 7.64 -1.19 -4.74 113.62 120.21 1qle n SER 31 Ca 0.03 -3.13 -0.09 0.00 1.01 0.00 0.00 58.87 56.69 1qle n SER 31 Cb 0.10 -0.58 -0.10 0.00 -1.01 0.00 0.00 64.21 62.63 1qle n SER 31 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1qle s TYR 32 N -2.90 0.27 -0.45 1.43 1.51 -1.12 -5.02 117.35 111.07 1qle s TYR 32 Ca 0.44 -0.62 -0.15 0.00 -1.01 0.00 0.00 57.07 55.73 1qle s TYR 32 Cb 0.36 -0.20 0.05 0.00 -0.11 0.00 0.00 41.96 42.07 1qle s TYR 32 CO 0.08 -0.34 0.36 0.99 -1.11 0.00 0.00 175.55 175.54 1qle s THR 33 N -2.67 5.23 0.98 -0.71 2.01 -1.26 -3.53 115.64 115.68 1qle s THR 33 Ca -0.05 -0.93 -0.16 0.00 0.31 0.00 0.00 61.69 60.86 1qle s THR 33 Cb -0.01 -4.05 0.21 0.00 0.01 0.00 0.00 72.50 68.66 1qle s THR 33 CO -0.05 -0.49 1.31 -0.04 -0.69 0.00 0.00 174.62 174.67 1qle s MET 34 N 1.65 0.51 0.07 4.92 -1.94 -1.10 -1.93 119.30 121.50 1qle s MET 34 Ca 0.04 -0.40 -0.06 0.00 -1.71 0.00 0.00 55.69 53.57 1qle s MET 34 Cb -0.22 -1.83 0.02 0.00 2.01 0.00 0.00 34.83 34.81 1qle s MET 34 CO 0.08 -2.50 0.27 0.45 -0.01 0.00 0.00 175.02 173.31 1qle n SER 35 N -3.83 -0.56 -3.51 3.03 2.88 -0.36 -3.08 113.62 108.19 1qle n SER 35 Ca 0.15 -1.33 -0.12 0.00 -1.33 0.00 0.00 58.87 56.24 1qle n SER 35 Cb 0.59 0.92 -0.10 0.00 -0.75 0.00 0.00 64.21 64.87 1qle n SER 35 CO 0.00 0.00 0.00 0.26 -1.23 0.00 0.00 175.04 174.07 1qle s TRP 36 N -5.64 -0.63 -0.10 0.66 0.52 -0.04 -3.36 118.94 110.35 1qle s TRP 36 Ca 0.06 0.88 0.03 0.00 0.02 0.00 0.00 56.10 57.09 1qle s TRP 36 Cb -0.01 -0.01 -0.01 0.00 -1.15 0.00 0.00 33.47 32.29 1qle s TRP 36 CO 0.02 -0.57 -0.19 0.08 0.02 0.00 0.00 176.95 176.31 1qle s VAL 37 N 2.49 2.51 0.34 4.03 1.01 -0.97 -2.22 120.40 127.59 1qle s VAL 37 Ca 0.06 -0.87 0.07 0.00 0.00 0.00 0.00 61.98 61.25 1qle s VAL 37 Cb -0.14 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 34.22 1qle s VAL 37 CO -0.13 0.55 0.32 0.00 0.00 0.00 0.00 175.10 175.84 1qle s ARG 38 N 0.20 2.74 -0.20 2.72 1.70 -0.60 -1.67 118.95 123.83 1qle s ARG 38 Ca -0.12 -1.29 -0.04 0.00 -0.47 0.00 0.00 55.73 53.81 1qle s ARG 38 Cb -0.16 -2.50 0.09 0.00 -0.57 0.00 0.00 34.95 31.80 1qle s ARG 38 CO 0.06 0.06 0.20 -1.14 -1.08 0.00 0.00 175.30 173.40 1qle s GLN 39 N -4.03 0.17 0.82 3.89 0.74 -0.95 -0.68 119.66 119.63 1qle s GLN 39 Ca 0.42 0.11 -0.12 0.00 0.05 0.00 0.00 55.36 55.82 1qle s GLN 39 Cb -0.06 -1.32 0.09 0.00 1.10 0.00 0.00 33.01 32.83 1qle s GLN 39 CO 0.27 -0.69 1.17 0.95 -0.55 0.00 0.00 175.29 176.44 1qle s THR 40 N 2.28 2.29 0.63 -0.34 -4.23 -0.76 -2.31 115.64 113.20 1qle s THR 40 Ca 0.06 0.11 0.21 0.00 -1.18 0.00 0.00 61.69 60.90 1qle s THR 40 Cb -0.16 -2.42 0.27 0.00 1.34 0.00 0.00 72.50 71.53 1qle s THR 40 CO -0.13 -0.10 1.52 -0.65 -0.54 0.00 0.00 174.62 174.71 1qle h PRO 41 N -1.13 0.00 -0.50 3.99 0.11 -1.92 0.84 132.00 133.39 1qle h PRO 41 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1qle h PRO 41 Cb 1.28 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1qle h PRO 41 CO 0.46 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.64 1qle n GLU 42 N -3.08 2.26 -1.80 1.05 4.71 -1.26 -4.95 120.64 117.57 1qle n GLU 42 Ca 0.08 -1.95 -0.10 0.00 -0.01 0.00 0.00 57.16 55.18 1qle n GLU 42 Cb 0.92 -1.44 -0.02 0.00 -1.01 0.00 0.00 31.44 29.88 1qle n GLU 42 CO 0.00 0.00 0.00 1.63 0.09 0.00 0.00 177.13 178.85 1qle n LYS 43 N 1.10 -0.76 -3.02 3.49 4.76 0.29 -5.03 118.16 119.00 1qle n LYS 43 Ca 0.18 0.65 -0.40 0.00 -2.87 0.00 0.00 58.31 55.87 1qle n LYS 43 Cb 0.47 -4.65 -0.05 0.00 -1.84 0.00 0.00 35.03 28.97 1qle n LYS 43 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 1qle s ARG 44 N -3.78 4.32 0.28 1.97 1.81 -1.25 -4.85 118.95 117.45 1qle s ARG 44 Ca 0.00 0.85 -0.25 0.00 -1.72 0.00 0.00 55.73 54.60 1qle s ARG 44 Cb 0.00 -3.53 -0.09 0.00 -0.45 0.00 0.00 34.95 30.88 1qle s ARG 44 CO 0.00 -0.16 0.88 -0.51 -0.68 0.00 0.00 175.30 174.83 1qle s LEU 45 N 1.59 4.40 0.01 2.53 1.43 -1.26 -1.84 118.68 125.55 1qle s LEU 45 Ca 0.35 1.74 0.00 0.00 -1.03 0.00 0.00 54.13 55.20 1qle s LEU 45 Cb -0.17 -3.80 -0.01 0.00 0.03 0.00 0.00 46.19 42.24 1qle s LEU 45 CO 0.14 0.01 -0.02 -1.61 0.23 0.00 0.00 176.35 175.10 1qle s GLU 46 N -1.84 0.18 0.19 1.70 2.02 0.15 -4.97 118.70 116.13 1qle s GLU 46 Ca 0.46 -0.24 -0.30 0.00 0.02 0.00 0.00 54.97 54.91 1qle s GLU 46 Cb -0.20 -0.05 -0.08 0.00 0.10 0.00 0.00 34.13 33.91 1qle s GLU 46 CO 0.24 0.01 1.00 -0.46 0.02 0.00 0.00 175.26 176.07 1qle s TRP 47 N -0.51 3.81 0.10 1.61 -0.11 -1.26 -1.56 118.94 121.02 1qle s TRP 47 Ca -0.05 1.79 0.00 0.00 1.22 0.00 0.00 56.10 59.07 1qle s TRP 47 Cb -0.04 -3.10 0.00 0.00 -1.50 0.00 0.00 33.47 28.84 1qle s TRP 47 CO -0.00 0.05 0.00 0.28 -4.62 0.00 0.00 176.95 172.66 1qle n VAL 48 N 2.03 1.07 -3.82 5.86 0.31 -0.94 -4.65 118.33 118.19 1qle n VAL 48 Ca 0.00 0.35 -0.12 0.00 -0.01 0.00 0.00 64.34 64.57 1qle n VAL 48 Cb 0.47 -1.48 -0.10 0.00 -0.91 0.00 0.00 33.84 31.82 1qle n VAL 48 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1qle s ALA 49 N -2.00 -0.54 0.08 3.52 0.00 -1.15 -3.76 121.76 117.91 1qle s ALA 49 Ca 0.00 0.19 0.02 0.00 0.00 0.00 0.00 51.96 52.16 1qle s ALA 49 Cb 0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 23.12 23.08 1qle s ALA 49 CO 0.00 -0.21 -0.07 -1.12 0.00 0.00 0.00 175.76 174.37 1qle s SER 50 N -1.06 1.04 -0.28 0.00 0.01 -0.04 -0.86 113.70 112.50 1qle s SER 50 Ca -0.11 -0.90 -0.20 0.00 1.31 0.00 0.00 55.95 56.05 1qle s SER 50 Cb -0.06 0.09 0.10 0.00 0.21 0.00 0.00 66.02 66.37 1qle s SER 50 CO 0.02 -0.42 0.84 -0.51 0.41 0.00 0.00 173.24 173.58 1qle s ILE 51 N -3.14 0.00 1.10 1.44 2.07 -1.18 -1.64 121.20 119.86 1qle s ILE 51 Ca 0.07 0.00 -0.13 0.00 -1.41 0.00 0.00 60.65 59.18 1qle s ILE 51 Cb 0.02 -1.00 0.25 0.00 0.13 0.00 0.00 42.46 41.86 1qle s ILE 51 CO -0.04 0.00 1.06 0.54 -1.91 0.00 0.00 174.94 174.59 1qle s ASN 52 N 1.03 1.65 -0.04 4.50 2.20 -1.13 -2.70 114.94 120.44 1qle s ASN 52 Ca -0.05 1.28 -0.02 0.00 -0.94 0.00 0.00 52.86 53.13 1qle s ASN 52 Cb -0.05 -2.00 -0.08 0.00 -2.00 0.00 0.00 41.25 37.12 1qle s ASN 52 CO -0.12 -3.75 2.62 -0.46 -2.94 0.00 0.00 177.10 172.45 1qle n ASN 53 N -4.60 5.43 0.00 3.54 0.23 -1.23 -2.54 115.26 116.09 1qle n ASN 53 Ca 0.04 -2.51 0.00 0.00 -0.53 0.00 0.00 54.58 51.58 1qle n ASN 53 Cb 0.56 -1.23 0.00 0.00 -2.08 0.00 0.00 39.78 37.03 1qle n ASN 53 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1qle n GLY 54 N 1.77 0.80 3.07 4.83 0.00 -1.26 -4.70 105.19 109.69 1qle n GLY 54 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.21 1qle n GLY 54 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qle n GLY 55 N 0.00 0.57 0.00 -0.02 0.00 -1.05 -4.94 105.19 99.75 1qle n GLY 55 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1qle n GLY 55 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qle n GLY 56 N -1.90 -3.02 3.53 -0.02 0.00 -1.26 -4.78 105.19 97.75 1qle n GLY 56 Ca 0.00 0.39 -0.24 0.00 0.00 0.00 0.00 46.02 46.17 1qle n GLY 56 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1qle s ARG 57 N -2.40 1.88 0.01 1.61 1.70 -1.26 -5.04 118.95 115.45 1qle s ARG 57 Ca 0.00 -1.64 -0.01 0.00 -0.47 0.00 0.00 55.73 53.61 1qle s ARG 57 Cb 0.00 -1.90 -0.01 0.00 -0.57 0.00 0.00 34.95 32.46 1qle s ARG 57 CO 0.00 0.34 -0.00 0.95 -1.08 0.00 0.00 175.30 175.51 1qle s THR 58 N -2.42 0.10 0.09 4.99 -4.23 -1.26 -2.84 115.64 110.07 1qle s THR 58 Ca 0.30 -0.79 0.09 0.00 -1.18 0.00 0.00 61.69 60.12 1qle s THR 58 Cb -0.06 -0.26 -0.03 0.00 1.34 0.00 0.00 72.50 73.49 1qle s THR 58 CO 0.16 -0.43 -0.24 -0.31 -0.54 0.00 0.00 174.62 173.26 1qle s TYR 59 N -1.30 2.09 0.02 3.99 2.02 -0.65 -4.95 117.35 118.57 1qle s TYR 59 Ca -0.14 -0.40 -0.14 0.00 -0.37 0.00 0.00 57.07 56.02 1qle s TYR 59 Cb -0.09 -1.17 0.02 0.00 -0.40 0.00 0.00 41.96 40.32 1qle s TYR 59 CO -0.01 0.23 0.31 0.71 -1.57 0.00 0.00 175.55 175.22 1qle s TYR 60 N -1.00 -0.13 0.88 2.71 1.51 -1.26 -0.86 117.35 119.19 1qle s TYR 60 Ca 0.10 0.07 -0.13 0.00 -1.01 0.00 0.00 57.07 56.10 1qle s TYR 60 Cb -0.10 0.10 0.13 0.00 -0.11 0.00 0.00 41.96 41.98 1qle s TYR 60 CO 0.04 -0.47 1.21 -1.25 -1.11 0.00 0.00 175.55 173.98 1qle s PRO 61 N -2.16 1.38 0.08 -1.71 0.04 -1.25 -4.83 135.00 126.55 1qle s PRO 61 Ca -0.08 -0.02 -0.22 0.00 0.04 0.00 0.00 61.00 60.72 1qle s PRO 61 Cb -0.02 -1.89 -0.12 0.00 0.04 0.00 0.00 34.50 32.50 1qle s PRO 61 CO -0.01 -1.98 1.63 -0.44 0.04 0.00 0.00 177.00 176.25 1qle h ASP 62 N -1.33 0.13 -0.33 6.66 3.32 -1.96 -1.38 116.42 121.53 1qle h ASP 62 Ca -0.46 -0.14 0.10 0.00 0.02 0.00 0.00 57.03 56.55 1qle h ASP 62 Cb 1.30 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 40.80 1qle h ASP 62 CO 0.56 0.23 0.74 0.71 -1.72 0.00 0.00 179.24 179.76 1qle h THR 63 N 0.02 0.08 0.00 0.35 1.35 -1.98 -0.10 112.91 112.64 1qle h THR 63 Ca 0.03 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.89 1qle h THR 63 Cb 0.14 0.33 0.00 0.00 -1.73 0.00 0.00 68.15 66.89 1qle h THR 63 CO -0.00 0.00 -0.96 0.52 -0.25 0.00 0.00 175.52 174.82 1qle n VAL 64 N -3.05 0.00 -1.60 6.82 0.31 -1.07 -5.03 118.33 114.71 1qle n VAL 64 Ca 0.06 -0.18 -0.46 0.00 -0.01 0.00 0.00 64.34 63.75 1qle n VAL 64 Cb 0.86 0.55 -0.04 0.00 -0.91 0.00 0.00 33.84 34.29 1qle n VAL 64 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 1qle n LYS 65 N -1.52 1.94 0.00 5.55 3.00 -0.05 -2.71 118.16 124.36 1qle n LYS 65 Ca -0.00 0.62 0.00 0.00 -0.00 0.00 0.00 58.31 58.93 1qle n LYS 65 Cb 0.11 -2.86 0.00 0.00 0.00 0.00 0.00 35.03 32.28 1qle n LYS 65 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1qle n GLY 66 N 5.40 0.62 1.43 3.14 0.00 -1.26 -4.92 105.19 109.59 1qle n GLY 66 Ca 0.29 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.31 1qle n GLY 66 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1qle n ARG 67 N -1.48 0.00 -2.58 1.61 1.74 -1.10 -5.06 116.66 109.79 1qle n ARG 67 Ca 0.00 0.00 -0.34 0.00 -0.77 0.00 0.00 57.85 56.74 1qle n ARG 67 Cb 0.00 -0.20 -0.04 0.00 -1.02 0.00 0.00 32.46 31.20 1qle n ARG 67 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 1qle s PHE 68 N -1.67 3.07 -0.19 -1.55 2.99 -1.14 -3.91 117.98 115.59 1qle s PHE 68 Ca 0.00 1.59 -0.04 0.00 0.00 0.00 0.00 56.93 58.48 1qle s PHE 68 Cb 0.00 -3.04 0.09 0.00 0.00 0.00 0.00 43.02 40.06 1qle s PHE 68 CO 0.00 -0.70 0.23 0.99 -0.00 0.00 0.00 175.22 175.73 1qle s THR 69 N -1.97 -0.34 0.21 0.64 2.01 0.48 -4.85 115.64 111.83 1qle s THR 69 Ca 0.65 -0.03 -0.30 0.00 0.31 0.00 0.00 61.69 62.33 1qle s THR 69 Cb -0.16 -0.62 -0.08 0.00 0.01 0.00 0.00 72.50 71.64 1qle s THR 69 CO 0.20 -0.13 1.10 -0.51 -0.69 0.00 0.00 174.62 174.58 1qle s ILE 70 N 2.34 3.74 0.42 1.82 2.07 -1.26 -1.81 121.20 128.52 1qle s ILE 70 Ca 0.06 1.58 0.03 0.00 -1.41 0.00 0.00 60.65 60.91 1qle s ILE 70 Cb -0.15 -4.00 -0.03 0.00 0.13 0.00 0.00 42.46 38.41 1qle s ILE 70 CO -0.11 0.30 0.10 -0.55 -1.91 0.00 0.00 174.94 172.77 1qle s SER 71 N -0.34 2.99 0.22 4.50 0.15 -1.13 -4.98 113.70 115.10 1qle s SER 71 Ca 0.48 -1.64 -0.22 0.00 0.70 0.00 0.00 55.95 55.27 1qle s SER 71 Cb -0.30 0.44 0.04 0.00 -1.71 0.00 0.00 66.02 64.49 1qle s SER 71 CO 0.37 -0.88 0.74 -0.60 1.20 0.00 0.00 173.24 174.06 1qle s ARG 72 N -3.75 1.54 -0.45 5.44 3.52 -1.26 -3.51 118.95 120.47 1qle s ARG 72 Ca 0.22 -0.79 0.02 0.00 -0.13 0.00 0.00 55.73 55.05 1qle s ARG 72 Cb 0.03 0.57 0.20 0.00 -1.56 0.00 0.00 34.95 34.18 1qle s ARG 72 CO 0.13 -0.70 0.87 0.34 -0.81 0.00 0.00 175.30 175.13 1qle s ASP 73 N -2.86 -1.01 0.31 -2.12 -1.08 -1.17 -4.96 116.67 103.78 1qle s ASP 73 Ca 0.09 -1.20 0.08 0.00 -0.52 0.00 0.00 52.55 51.00 1qle s ASP 73 Cb -0.04 1.32 0.86 0.00 -1.46 0.00 0.00 42.92 43.60 1qle s ASP 73 CO 0.01 -0.04 1.71 0.78 0.52 0.00 0.00 175.17 178.15 1qle h ASN 74 N 4.72 0.51 -0.76 -0.34 2.35 -1.95 -1.11 115.58 118.99 1qle h ASN 74 Ca 0.04 0.15 0.01 0.00 -0.55 0.00 0.00 56.30 55.95 1qle h ASN 74 Cb 1.13 0.09 -0.04 0.00 0.05 0.00 0.00 38.32 39.55 1qle h ASN 74 CO -0.03 0.03 0.50 0.00 -1.65 0.00 0.00 177.43 176.27 1qle h ALA 75 N 1.74 0.98 0.00 -0.83 0.00 -1.96 -2.81 119.26 116.37 1qle h ALA 75 Ca 0.63 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.49 1qle h ALA 75 Cb 1.23 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 18.73 1qle h ALA 75 CO -0.52 0.36 -0.38 0.87 0.00 0.00 0.00 179.25 179.58 1qle h LYS 76 N 1.01 0.00 -1.48 0.00 1.57 -1.66 -3.47 116.57 112.54 1qle h LYS 76 Ca 0.29 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.90 1qle h LYS 76 Cb -0.08 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.23 1qle h LYS 76 CO -0.07 0.00 -0.22 0.09 -0.57 0.00 0.00 179.45 178.68 1qle n ASN 77 N -2.39 -3.07 -4.35 0.86 4.13 -0.79 -4.93 115.26 104.71 1qle n ASN 77 Ca 0.04 -0.04 -0.20 0.00 1.68 0.00 0.00 54.58 56.06 1qle n ASN 77 Cb 0.47 -2.24 -0.10 0.00 -1.54 0.00 0.00 39.78 36.36 1qle n ASN 77 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1qle s THR 78 N -2.54 1.80 0.09 3.41 -4.23 -1.21 -1.50 115.64 111.47 1qle s THR 78 Ca 0.04 -2.14 0.08 0.00 -1.18 0.00 0.00 61.69 58.50 1qle s THR 78 Cb -0.02 -1.99 -0.03 0.00 1.34 0.00 0.00 72.50 71.79 1qle s THR 78 CO 0.05 -0.50 -0.22 -0.22 -0.54 0.00 0.00 174.62 173.19 1qle s LEU 79 N -3.13 2.26 0.23 4.79 2.96 -0.01 -3.06 118.68 122.72 1qle s LEU 79 Ca 0.21 -0.65 0.05 0.00 -0.22 0.00 0.00 54.13 53.52 1qle s LEU 79 Cb -0.03 -0.97 -0.05 0.00 0.50 0.00 0.00 46.19 45.64 1qle s LEU 79 CO 0.07 0.11 -0.05 -0.31 -1.32 0.00 0.00 176.35 174.85 1qle s TYR 80 N -1.04 1.65 -0.42 5.38 1.51 -1.23 -0.65 117.35 122.55 1qle s TYR 80 Ca 0.08 -0.79 0.05 0.00 -1.01 0.00 0.00 57.07 55.40 1qle s TYR 80 Cb -0.10 -0.91 0.17 0.00 -0.11 0.00 0.00 41.96 41.01 1qle s TYR 80 CO 0.04 0.12 0.50 -1.17 -1.11 0.00 0.00 175.55 173.93 1qle s LEU 81 N -3.33 -0.38 -0.08 -1.29 1.98 -1.07 -2.84 118.68 111.67 1qle s LEU 81 Ca 0.26 -1.78 -0.29 0.00 -2.89 0.00 0.00 54.13 49.42 1qle s LEU 81 Cb 0.04 0.95 -0.05 0.00 0.66 0.00 0.00 46.19 47.78 1qle s LEU 81 CO 0.08 -0.17 1.70 -1.10 -1.89 0.00 0.00 176.35 174.97 1qle s GLN 82 N 1.08 4.06 0.06 1.98 -1.52 -0.75 -2.62 119.66 121.96 1qle s GLN 82 Ca 0.23 2.12 0.05 0.00 -1.95 0.00 0.00 55.36 55.82 1qle s GLN 82 Cb -0.06 -4.03 -0.04 0.00 -0.22 0.00 0.00 33.01 28.67 1qle s GLN 82 CO -0.07 -0.99 -0.08 -1.64 -0.25 0.00 0.00 175.29 172.26 1qle s MET 83 N 4.29 2.35 0.14 2.91 -1.94 0.18 -0.38 119.30 126.85 1qle s MET 83 Ca 0.75 -0.87 -0.18 0.00 -1.71 0.00 0.00 55.69 53.68 1qle s MET 83 Cb -0.33 -2.41 0.04 0.00 2.01 0.00 0.00 34.83 34.15 1qle s MET 83 CO 0.31 0.55 0.47 -1.12 -0.01 0.00 0.00 175.02 175.22 1qle s SER 84 N -1.86 -0.32 -1.47 3.03 0.01 -1.25 -2.33 113.70 109.50 1qle s SER 84 Ca 0.20 -0.26 -0.04 0.00 1.31 0.00 0.00 55.95 57.16 1qle s SER 84 Cb -0.11 0.52 0.03 0.00 0.21 0.00 0.00 66.02 66.67 1qle s SER 84 CO 0.11 -0.91 0.49 -1.20 0.41 0.00 0.00 173.24 172.14 1qle n SER 85 N -0.28 -0.95 -4.76 2.44 7.64 -1.16 -4.61 113.62 111.94 1qle n SER 85 Ca -0.15 -1.01 -0.37 0.00 1.01 0.00 0.00 58.87 58.35 1qle n SER 85 Cb 0.64 -2.99 0.02 0.00 -1.01 0.00 0.00 64.21 60.86 1qle n SER 85 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1qle s LEU 86 N -7.04 3.83 0.00 -3.43 1.02 -1.13 -4.64 118.68 107.29 1qle s LEU 86 Ca 0.16 2.39 0.00 0.00 0.02 0.00 0.00 54.13 56.70 1qle s LEU 86 Cb -0.08 -4.42 -0.00 0.00 0.02 0.00 0.00 46.19 41.71 1qle s LEU 86 CO 0.90 -1.30 0.00 2.29 0.02 0.00 0.00 176.35 178.26 1qle n LYS 87 N -1.07 0.60 -0.14 1.70 2.85 -1.26 -1.16 118.16 119.68 1qle n LYS 87 Ca 0.11 -0.06 -0.08 0.00 -1.05 0.00 0.00 58.31 57.22 1qle n LYS 87 Cb 0.48 0.04 0.01 0.00 -0.65 0.00 0.00 35.03 34.91 1qle n LYS 87 CO 0.00 0.00 0.00 0.77 -0.05 0.00 0.00 177.40 178.12 1qle h SER 88 N 0.03 0.52 0.90 -5.58 0.02 -1.97 -2.79 113.55 104.68 1qle h SER 88 Ca -0.01 -0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.91 1qle h SER 88 Cb 0.02 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.43 1qle h SER 88 CO 0.01 0.40 0.00 1.05 -1.14 0.00 0.00 176.83 177.15 1qle h GLU 89 N 0.59 0.00 0.00 3.45 9.09 -1.97 -2.81 114.58 122.93 1qle h GLU 89 Ca 0.16 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.57 1qle h GLU 89 Cb -0.03 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.07 1qle h GLU 89 CO -0.03 0.00 0.00 -0.25 0.05 0.00 0.00 179.01 178.78 1qle n ASP 90 N -2.75 0.00 -4.68 3.06 10.43 -1.05 -4.82 116.55 116.75 1qle n ASP 90 Ca 0.01 0.44 -0.42 0.00 2.57 0.00 0.00 54.79 57.39 1qle n ASP 90 Cb 0.27 -0.47 -0.03 0.00 1.84 0.00 0.00 41.12 42.73 1qle n ASP 90 CO 0.00 0.00 0.00 0.42 -1.07 0.00 0.00 177.20 176.55 1qle s THR 91 N -2.95 3.01 -0.38 -3.53 -4.23 -1.06 -4.93 115.64 101.58 1qle s THR 91 Ca 0.11 0.30 0.00 0.00 -1.18 0.00 0.00 61.69 60.92 1qle s THR 91 Cb 0.13 -3.20 0.00 0.00 1.34 0.00 0.00 72.50 70.77 1qle s THR 91 CO 0.35 -0.01 0.00 0.00 -0.54 0.00 0.00 174.62 174.42 1qle n ALA 92 N 6.40 0.00 -2.71 3.99 0.00 -0.92 -4.12 120.51 123.16 1qle n ALA 92 Ca 0.18 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.25 1qle n ALA 92 Cb 0.40 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.76 1qle n ALA 92 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.50 175.86 1qle s MET 93 N -0.95 4.02 -0.26 0.00 -1.94 -0.98 -2.09 119.30 117.10 1qle s MET 93 Ca 0.00 -0.30 -0.07 0.00 -1.71 0.00 0.00 55.69 53.61 1qle s MET 93 Cb 0.00 -3.49 -0.02 0.00 2.01 0.00 0.00 34.83 33.33 1qle s MET 93 CO 0.00 0.05 0.07 0.71 -0.01 0.00 0.00 175.02 175.84 1qle s TYR 94 N 1.06 3.09 -0.03 -0.03 1.51 0.24 -2.23 117.35 120.97 1qle s TYR 94 Ca 0.07 -0.57 0.02 0.00 -1.01 0.00 0.00 57.07 55.58 1qle s TYR 94 Cb -0.14 -2.23 -0.03 0.00 -0.11 0.00 0.00 41.96 39.45 1qle s TYR 94 CO 0.04 -0.42 -0.07 0.71 -1.11 0.00 0.00 175.55 174.70 1qle s TYR 95 N 1.58 2.90 -0.51 2.71 2.02 -0.67 -0.92 117.35 124.47 1qle s TYR 95 Ca 0.06 -0.02 -0.11 0.00 -0.37 0.00 0.00 57.07 56.63 1qle s TYR 95 Cb -0.15 -1.65 0.13 0.00 -0.40 0.00 0.00 41.96 39.88 1qle s TYR 95 CO 0.03 0.35 0.40 0.00 -1.57 0.00 0.00 175.55 174.76 1qle s VAL 97 N 1.34 4.89 -0.15 0.00 -7.23 -1.21 -3.10 120.40 114.93 1qle s VAL 97 Ca 0.06 0.70 -0.03 0.00 -1.81 0.00 0.00 61.98 60.90 1qle s VAL 97 Cb -0.26 -3.69 -0.02 0.00 0.56 0.00 0.00 36.38 32.96 1qle s VAL 97 CO -0.00 0.15 -0.06 -0.60 -0.31 0.00 0.00 175.10 174.27 1qle s ARG 98 N -2.23 3.59 0.25 4.82 3.00 -0.69 -1.23 118.95 126.46 1qle s ARG 98 Ca 0.41 -0.56 -0.19 0.00 -1.00 0.00 0.00 55.73 54.38 1qle s ARG 98 Cb -0.14 -2.85 -0.08 0.00 0.00 0.00 0.00 34.95 31.87 1qle s ARG 98 CO 0.20 0.21 0.74 -1.01 0.00 0.00 0.00 175.30 175.43 1qle s HIS 99 N 0.43 3.59 -0.14 5.12 3.76 -0.81 -2.09 115.29 125.15 1qle s HIS 99 Ca -0.05 1.37 -0.30 0.00 -0.15 0.00 0.00 55.06 55.92 1qle s HIS 99 Cb -0.15 -2.61 0.13 0.00 1.11 0.00 0.00 32.58 31.06 1qle s HIS 99 CO 0.03 0.28 1.02 -2.00 -0.85 0.00 0.00 174.74 173.23 1qle s GLU 100 N -2.19 0.57 -0.95 1.40 2.56 0.37 -4.49 118.70 115.98 1qle s GLU 100 Ca 0.46 0.01 -0.00 0.00 0.00 0.00 0.00 54.97 55.43 1qle s GLU 100 Cb -0.15 0.27 -0.00 0.00 2.00 0.00 0.00 34.13 36.24 1qle s GLU 100 CO 0.20 -0.21 0.79 0.66 -0.56 0.00 0.00 175.26 176.15 1qle n TYR 101 N 0.41 -1.75 0.00 5.30 0.53 -1.26 -2.15 117.16 118.24 1qle n TYR 101 Ca -0.08 0.74 0.00 0.00 -1.02 0.00 0.00 57.90 57.54 1qle n TYR 101 Cb 0.59 -4.43 0.00 0.00 -1.03 0.00 0.00 39.34 34.47 1qle n TYR 101 CO 0.00 0.00 0.00 0.66 -1.02 0.00 0.00 176.86 176.50 1qle n TYR 102 N -3.46 0.00 -1.37 -0.72 4.02 -1.26 -3.41 117.16 110.96 1qle n TYR 102 Ca -0.22 0.00 -0.09 0.00 -0.01 0.00 0.00 57.90 57.58 1qle n TYR 102 Cb 0.63 0.00 0.20 0.00 -0.02 0.00 0.00 39.34 40.15 1qle n TYR 102 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 176.86 176.51 1qle n TYR 103 N 3.91 1.61 -2.78 -0.72 4.01 -1.26 -4.92 117.16 117.01 1qle n TYR 103 Ca 0.00 -1.62 -0.38 0.00 -0.16 0.00 0.00 57.90 55.74 1qle n TYR 103 Cb 0.00 -0.60 -0.06 0.00 -0.31 0.00 0.00 39.34 38.36 1qle n TYR 103 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1qle s ALA 104 N -3.24 3.27 -0.52 -0.72 0.00 -0.91 -4.85 121.76 114.79 1qle s ALA 104 Ca 0.48 0.55 -0.17 0.00 0.00 0.00 0.00 51.96 52.82 1qle s ALA 104 Cb 0.42 -3.19 0.09 0.00 0.00 0.00 0.00 23.12 20.45 1qle s ALA 104 CO 0.03 0.19 0.54 -1.64 0.00 0.00 0.00 175.76 174.89 1qle s MET 105 N -1.69 3.03 0.16 0.00 1.00 -1.26 -0.48 119.30 120.06 1qle s MET 105 Ca 0.46 -1.30 0.24 0.00 0.00 0.00 0.00 55.69 55.09 1qle s MET 105 Cb -0.22 -4.19 0.37 0.00 0.00 0.00 0.00 34.83 30.80 1qle s MET 105 CO 0.27 -1.25 1.37 0.38 0.00 0.00 0.00 175.02 175.79 1qle h ASP 106 N 8.93 0.00 -3.36 3.03 2.03 -1.70 -3.46 116.42 121.90 1qle h ASP 106 Ca -0.29 -0.15 -0.21 0.00 -0.73 0.00 0.00 57.03 55.66 1qle h ASP 106 Cb 1.10 0.00 -0.30 0.00 -0.83 0.00 0.00 39.33 39.30 1qle h ASP 106 CO 0.98 0.08 -0.51 -0.31 -1.03 0.00 0.00 179.24 178.44 1qle s TYR 107 N -3.18 -0.29 0.23 4.15 2.02 -1.23 -5.02 117.35 114.02 1qle s TYR 107 Ca 0.06 0.72 0.10 0.00 -0.37 0.00 0.00 57.07 57.58 1qle s TYR 107 Cb 0.12 0.01 -0.04 0.00 -0.40 0.00 0.00 41.96 41.65 1qle s TYR 107 CO 0.71 -0.22 -0.14 -1.58 -1.57 0.00 0.00 175.55 172.75 1qle s TRP 108 N 1.26 2.47 0.72 2.71 0.52 -1.26 -1.70 118.94 123.66 1qle s TRP 108 Ca -0.09 -0.28 -0.10 0.00 0.02 0.00 0.00 56.10 55.64 1qle s TRP 108 Cb -0.11 -1.15 0.16 0.00 -1.15 0.00 0.00 33.47 31.22 1qle s TRP 108 CO -0.08 0.59 0.98 0.41 0.02 0.00 0.00 176.95 178.87 1qle n GLY 109 N -0.27 -0.94 0.00 0.98 0.00 -1.18 -4.67 105.19 99.11 1qle n GLY 109 Ca -0.09 -1.77 0.14 0.00 0.00 0.00 0.00 46.02 44.30 1qle n GLY 109 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1qle n GLN 110 N -3.04 0.20 0.00 1.61 -0.00 -1.21 -4.82 117.38 110.12 1qle n GLN 110 Ca 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.13 1qle n GLN 110 Cb 0.46 -1.50 0.00 0.00 -0.00 0.00 0.00 30.24 29.20 1qle n GLN 110 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1qle n GLY 111 N 1.38 0.98 3.11 2.61 0.00 -1.26 -5.07 105.19 106.94 1qle n GLY 111 Ca 0.10 -1.79 -0.12 0.00 0.00 0.00 0.00 46.02 44.21 1qle n GLY 111 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1qle s THR 112 N -2.95 -0.03 0.10 2.61 2.01 -0.10 -4.77 115.64 112.52 1qle s THR 112 Ca 0.00 0.12 -0.15 0.00 0.31 0.00 0.00 61.69 61.97 1qle s THR 112 Cb 0.00 -0.43 -0.07 0.00 0.01 0.00 0.00 72.50 72.02 1qle s THR 112 CO 0.00 0.05 0.52 -0.89 -0.69 0.00 0.00 174.62 173.61 1qle s THR 113 N 1.18 4.87 -0.28 -0.82 2.01 -1.26 0.83 115.64 122.16 1qle s THR 113 Ca -0.08 0.90 -0.02 0.00 0.31 0.00 0.00 61.69 62.79 1qle s THR 113 Cb -0.09 -3.76 0.12 0.00 0.01 0.00 0.00 72.50 68.77 1qle s THR 113 CO -0.09 0.37 0.23 -0.69 -0.69 0.00 0.00 174.62 173.75 1qle s VAL 114 N -1.32 -0.29 -0.17 3.82 1.01 -0.89 -2.11 120.40 120.45 1qle s VAL 114 Ca 0.33 -0.51 -0.10 0.00 0.00 0.00 0.00 61.98 61.70 1qle s VAL 114 Cb -0.16 -0.93 -0.05 0.00 0.00 0.00 0.00 36.38 35.24 1qle s VAL 114 CO 0.18 -0.50 0.17 -0.89 0.00 0.00 0.00 175.10 174.06 1qle s THR 115 N 2.28 5.40 -0.22 3.92 2.01 -0.84 -2.16 115.64 126.02 1qle s THR 115 Ca 0.09 0.28 0.02 0.00 0.31 0.00 0.00 61.69 62.39 1qle s THR 115 Cb -0.15 -3.50 0.04 0.00 0.01 0.00 0.00 72.50 68.91 1qle s THR 115 CO -0.31 0.47 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.26 1qle s VAL 116 N 0.07 2.05 0.00 3.82 1.01 -1.25 -1.08 120.40 125.03 1qle s VAL 116 Ca 0.11 -1.30 0.00 0.00 0.00 0.00 0.00 61.98 60.79 1qle s VAL 116 Cb -0.12 -2.05 0.00 0.00 0.00 0.00 0.00 36.38 34.21 1qle s VAL 116 CO 0.01 0.20 0.00 -1.54 0.00 0.00 0.00 175.10 173.76 1qle n SER 117 N 4.53 1.87 -4.44 3.32 3.41 -0.35 -4.58 113.62 117.38 1qle n SER 117 Ca -0.17 0.00 -0.44 0.00 -0.26 0.00 0.00 58.87 58.01 1qle n SER 117 Cb 0.45 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 64.38 1qle n SER 117 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1qle s SER 118 N 2.00 6.52 0.00 4.04 1.04 -1.26 -3.31 113.70 122.73 1qle s SER 118 Ca 0.00 -1.85 0.00 0.00 0.48 0.00 0.00 55.95 54.58 1qle s SER 118 Cb 0.00 -2.39 0.00 0.00 0.10 0.00 0.00 66.02 63.73 1qle s SER 118 CO 0.00 -1.11 0.00 0.00 0.98 0.00 0.00 173.24 173.11