#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qle s ILE 2 N 0.00 0.13 -0.69 0.53 -4.36 -1.26 -5.11 121.20 110.44 1qle s ILE 2 Ca 0.00 -1.05 -0.26 0.00 -0.26 0.00 0.00 60.65 59.08 1qle s ILE 2 Cb 0.00 -0.64 0.04 0.00 1.25 0.00 0.00 42.46 43.12 1qle s ILE 2 CO 0.00 -0.58 1.15 -1.61 0.24 0.00 0.00 174.94 174.14 1qle s GLU 3 N -2.11 3.20 -0.51 0.37 8.01 -1.26 -4.84 118.70 121.56 1qle s GLU 3 Ca -0.10 -0.39 -0.15 0.00 0.01 0.00 0.00 54.97 54.35 1qle s GLU 3 Cb -0.05 -4.17 0.11 0.00 -4.31 0.00 0.00 34.13 25.71 1qle s GLU 3 CO -0.03 -1.97 0.45 -0.51 0.01 0.00 0.00 175.26 173.22 1qle s LEU 4 N 5.05 5.98 0.09 1.80 1.43 -1.26 -2.28 118.68 129.48 1qle s LEU 4 Ca 0.31 -1.69 -0.12 0.00 -1.03 0.00 0.00 54.13 51.61 1qle s LEU 4 Cb -0.11 -2.18 -0.06 0.00 0.03 0.00 0.00 46.19 43.87 1qle s LEU 4 CO 0.15 -0.78 0.44 -0.89 0.23 0.00 0.00 176.35 175.50 1qle s THR 5 N 1.58 5.02 0.11 5.49 2.01 -0.60 -3.68 115.64 125.57 1qle s THR 5 Ca 0.04 0.61 0.10 0.00 0.31 0.00 0.00 61.69 62.74 1qle s THR 5 Cb -0.28 -3.68 -0.04 0.00 0.01 0.00 0.00 72.50 68.51 1qle s THR 5 CO 0.03 0.31 -0.23 -1.10 -0.69 0.00 0.00 174.62 172.95 1qle s GLN 6 N -1.81 1.62 -0.21 4.92 -0.21 -1.26 -1.07 119.66 121.65 1qle s GLN 6 Ca 0.33 -1.24 -0.16 0.00 0.02 0.00 0.00 55.36 54.31 1qle s GLN 6 Cb -0.15 -2.00 0.06 0.00 1.00 0.00 0.00 33.01 31.92 1qle s GLN 6 CO 0.18 0.47 0.53 0.99 -2.12 0.00 0.00 175.29 175.34 1qle s THR 7 N -1.05 -0.01 0.91 -0.19 2.01 -1.20 -4.61 115.64 111.51 1qle s THR 7 Ca 0.15 0.02 -0.15 0.00 0.31 0.00 0.00 61.69 62.03 1qle s THR 7 Cb -0.10 -0.75 0.16 0.00 0.01 0.00 0.00 72.50 71.82 1qle s THR 7 CO 0.07 0.01 1.26 -2.16 -0.69 0.00 0.00 174.62 173.11 1qle s PRO 8 N 0.80 1.06 -0.01 4.92 0.04 -1.26 -2.51 135.00 138.04 1qle s PRO 8 Ca -0.04 -0.20 -0.17 0.00 0.04 0.00 0.00 61.00 60.62 1qle s PRO 8 Cb -0.05 -1.88 -0.09 0.00 0.04 0.00 0.00 34.50 32.52 1qle s PRO 8 CO -0.06 -2.16 0.83 0.28 0.04 0.00 0.00 177.00 175.93 1qle h VAL 9 N -1.46 0.00 -1.63 -0.36 2.07 -1.84 -3.41 116.25 109.62 1qle h VAL 9 Ca -0.45 -0.33 -0.57 0.00 0.82 0.00 0.00 66.70 66.17 1qle h VAL 9 Cb 1.27 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 30.95 1qle h VAL 9 CO 0.48 0.00 -0.51 -0.44 0.02 0.00 0.00 177.57 177.12 1qle s SER 10 N -4.15 4.39 -0.30 0.57 0.01 -1.26 0.15 113.70 113.12 1qle s SER 10 Ca -0.09 -1.08 -0.10 0.00 1.31 0.00 0.00 55.95 56.00 1qle s SER 10 Cb 0.01 -0.49 0.16 0.00 0.21 0.00 0.00 66.02 65.91 1qle s SER 10 CO 0.27 -0.51 0.76 -0.22 0.41 0.00 0.00 173.24 173.95 1qle s LEU 11 N -3.88 -1.00 -0.32 2.44 2.96 0.12 -4.82 118.68 114.18 1qle s LEU 11 Ca 0.40 1.12 -0.09 0.00 -0.22 0.00 0.00 54.13 55.35 1qle s LEU 11 Cb 0.04 2.04 0.00 0.00 0.50 0.00 0.00 46.19 48.77 1qle s LEU 11 CO 0.22 -0.19 0.14 -0.44 -1.32 0.00 0.00 176.35 174.76 1qle s SER 12 N 2.78 5.43 0.34 3.68 0.01 -1.25 0.23 113.70 124.93 1qle s SER 12 Ca 0.01 -0.67 0.06 0.00 1.31 0.00 0.00 55.95 56.66 1qle s SER 12 Cb -0.11 -1.96 -0.03 0.00 0.21 0.00 0.00 66.02 64.13 1qle s SER 12 CO -0.18 -0.22 0.24 0.00 0.41 0.00 0.00 173.24 173.48 1qle s ALA 13 N 1.56 2.10 0.46 1.44 0.00 -1.18 -4.88 121.76 121.26 1qle s ALA 13 Ca 0.03 -1.85 0.05 0.00 0.00 0.00 0.00 51.96 50.20 1qle s ALA 13 Cb -0.17 1.30 -0.04 0.00 0.00 0.00 0.00 23.12 24.21 1qle s ALA 13 CO 0.05 -0.58 0.11 -1.12 0.00 0.00 0.00 175.76 174.22 1qle s SER 14 N -3.42 4.22 0.63 0.00 0.01 -1.26 -3.26 113.70 110.62 1qle s SER 14 Ca 0.36 -1.36 -0.18 0.00 1.31 0.00 0.00 55.95 56.09 1qle s SER 14 Cb 0.03 -0.03 -0.02 0.00 0.21 0.00 0.00 66.02 66.21 1qle s SER 14 CO 0.24 -0.69 1.28 -0.69 0.41 0.00 0.00 173.24 173.79 1qle s VAL 15 N -2.74 2.13 0.00 3.43 1.01 -1.26 -2.43 120.40 120.54 1qle s VAL 15 Ca 0.28 0.08 0.00 0.00 0.00 0.00 0.00 61.98 62.34 1qle s VAL 15 Cb 0.04 -3.03 0.00 0.00 0.00 0.00 0.00 36.38 33.39 1qle s VAL 15 CO 0.15 -0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.84 1qle n GLY 16 N 0.83 1.41 3.77 4.51 0.00 0.25 -4.85 105.19 111.11 1qle n GLY 16 Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.80 1qle n GLY 16 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1qle s GLU 17 N 0.00 3.58 0.25 1.61 2.12 -1.02 -3.81 118.70 121.44 1qle s GLU 17 Ca 0.00 1.85 -0.05 0.00 0.36 0.00 0.00 54.97 57.13 1qle s GLU 17 Cb 0.00 -2.33 -0.05 0.00 0.26 0.00 0.00 34.13 32.00 1qle s GLU 17 CO 0.00 -0.72 0.52 0.99 -0.54 0.00 0.00 175.26 175.51 1qle s THR 18 N -1.52 5.04 0.04 -1.70 2.01 -1.26 0.15 115.64 118.41 1qle s THR 18 Ca 0.66 0.09 -0.14 0.00 0.31 0.00 0.00 61.69 62.61 1qle s THR 18 Cb -0.31 -3.70 0.02 0.00 0.01 0.00 0.00 72.50 68.52 1qle s THR 18 CO 0.36 -0.22 0.30 0.54 -0.69 0.00 0.00 174.62 174.91 1qle s VAL 19 N -1.97 0.08 -0.10 3.82 0.11 0.13 -4.88 120.40 117.59 1qle s VAL 19 Ca 0.44 -0.67 -0.04 0.00 -2.93 0.00 0.00 61.98 58.78 1qle s VAL 19 Cb -0.11 -0.91 0.05 0.00 -1.53 0.00 0.00 36.38 33.88 1qle s VAL 19 CO 0.28 -0.37 0.21 -0.89 -3.33 0.00 0.00 175.10 170.99 1qle s THR 20 N -2.46 -0.22 0.12 5.04 2.01 -1.25 0.45 115.64 119.32 1qle s THR 20 Ca -0.06 0.26 0.08 0.00 0.31 0.00 0.00 61.69 62.28 1qle s THR 20 Cb -0.01 -0.35 -0.04 0.00 0.01 0.00 0.00 72.50 72.11 1qle s THR 20 CO -0.03 0.11 -0.13 0.27 -0.69 0.00 0.00 174.62 174.15 1qle s ILE 21 N 1.92 3.16 0.37 1.82 -4.36 0.32 -4.88 121.20 119.55 1qle s ILE 21 Ca -0.02 -1.41 0.08 0.00 -0.26 0.00 0.00 60.65 59.03 1qle s ILE 21 Cb -0.12 -2.48 -0.03 0.00 1.25 0.00 0.00 42.46 41.08 1qle s ILE 21 CO -0.07 0.07 0.28 0.42 0.24 0.00 0.00 174.94 175.88 1qle s THR 22 N -1.27 2.99 -0.23 8.37 -4.23 -1.05 0.33 115.64 120.54 1qle s THR 22 Ca 0.21 -1.45 -0.04 0.00 -1.18 0.00 0.00 61.69 59.22 1qle s THR 22 Cb -0.11 -3.06 0.12 0.00 1.34 0.00 0.00 72.50 70.80 1qle s THR 22 CO 0.13 -0.09 0.40 0.00 -0.54 0.00 0.00 174.62 174.52 1qle s ARG 24 N 2.59 3.34 0.30 0.00 3.52 -0.23 -0.85 118.95 127.62 1qle s ARG 24 Ca 0.08 -0.71 -0.03 0.00 -0.13 0.00 0.00 55.73 54.94 1qle s ARG 24 Cb -0.14 -2.61 -0.05 0.00 -1.56 0.00 0.00 34.95 30.59 1qle s ARG 24 CO -0.15 0.18 0.55 0.00 -0.81 0.00 0.00 175.30 175.07 1qle s ALA 25 N 0.42 3.64 -0.51 6.12 0.00 0.15 -1.55 121.76 130.03 1qle s ALA 25 Ca -0.11 -0.65 0.24 0.00 0.00 0.00 0.00 51.96 51.44 1qle s ALA 25 Cb -0.16 -2.25 0.28 0.00 0.00 0.00 0.00 23.12 20.99 1qle s ALA 25 CO 0.05 0.17 1.31 0.66 0.00 0.00 0.00 175.76 177.95 1qle h SER 26 N 1.43 0.00 -5.03 0.00 4.64 -1.79 -3.45 113.55 109.35 1qle h SER 26 Ca -0.48 -0.12 -0.14 0.00 -0.47 0.00 0.00 61.79 60.58 1qle h SER 26 Cb 1.20 0.00 -0.19 0.00 -0.31 0.00 0.00 62.40 63.09 1qle h SER 26 CO 0.65 0.06 -0.52 -1.83 -0.87 0.00 0.00 176.83 174.32 1qle s GLU 27 N -3.22 0.52 -0.23 4.77 -1.05 -1.26 -5.00 118.70 113.22 1qle s GLU 27 Ca 0.05 -0.57 -0.31 0.00 -0.15 0.00 0.00 54.97 53.98 1qle s GLU 27 Cb 0.11 0.21 -0.08 0.00 -0.44 0.00 0.00 34.13 33.93 1qle s GLU 27 CO 0.73 -0.12 2.16 -1.71 0.95 0.00 0.00 175.26 177.26 1qle n ASN 28 N 1.16 2.95 -0.78 0.83 2.85 -1.26 -4.71 115.26 116.32 1qle n ASN 28 Ca -0.21 0.39 0.07 0.00 -0.11 0.00 0.00 54.58 54.72 1qle n ASN 28 Cb 0.57 -1.44 0.19 0.00 1.24 0.00 0.00 39.78 40.34 1qle n ASN 28 CO 0.00 0.00 0.00 2.30 -2.11 0.00 0.00 177.26 177.45 1qle n ILE 29 N 7.16 1.17 0.00 -1.44 -5.35 0.08 -5.00 119.36 115.99 1qle n ILE 29 Ca 0.32 -1.10 0.00 0.00 -0.27 0.00 0.00 62.75 61.70 1qle n ILE 29 Cb 0.36 0.40 0.00 0.00 -1.74 0.00 0.00 39.64 38.66 1qle n ILE 29 CO 0.00 0.00 0.00 -1.22 -1.76 0.00 0.00 176.55 173.57 1qle n TYR 30 N 0.54 0.00 0.03 4.28 4.02 -1.25 -2.41 117.16 122.37 1qle n TYR 30 Ca 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 57.90 58.04 1qle n TYR 30 Cb 0.51 0.00 -0.01 0.00 -0.02 0.00 0.00 39.34 39.83 1qle n TYR 30 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 1qle n SER 31 N 10.01 2.02 -4.57 7.72 3.41 -1.26 -1.06 113.62 129.89 1qle n SER 31 Ca 0.00 -0.30 -0.26 0.00 -0.26 0.00 0.00 58.87 58.05 1qle n SER 31 Cb 0.00 1.02 -0.06 0.00 -0.26 0.00 0.00 64.21 64.91 1qle n SER 31 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 1qle s TYR 32 N -1.51 1.79 -0.16 7.33 1.51 -1.01 -1.65 117.35 123.66 1qle s TYR 32 Ca 0.00 0.78 -0.15 0.00 -1.01 0.00 0.00 57.07 56.69 1qle s TYR 32 Cb 0.01 -3.92 0.04 0.00 -0.11 0.00 0.00 41.96 37.98 1qle s TYR 32 CO 0.04 -1.33 0.44 -1.17 -1.11 0.00 0.00 175.55 172.41 1qle s LEU 33 N 11.53 0.31 0.08 -1.29 2.96 -1.26 -3.13 118.68 127.88 1qle s LEU 33 Ca 0.71 0.88 0.09 0.00 -0.22 0.00 0.00 54.13 55.60 1qle s LEU 33 Cb -0.04 1.49 -0.03 0.00 0.50 0.00 0.00 46.19 48.12 1qle s LEU 33 CO 0.09 -0.15 -0.24 0.00 -1.32 0.00 0.00 176.35 174.73 1qle s ALA 34 N 0.28 2.07 0.05 5.97 0.00 -0.02 -0.10 121.76 130.01 1qle s ALA 34 Ca -0.00 -1.26 0.03 0.00 0.00 0.00 0.00 51.96 50.73 1qle s ALA 34 Cb -0.03 -0.37 -0.04 0.00 0.00 0.00 0.00 23.12 22.68 1qle s ALA 34 CO 0.00 0.47 0.01 -1.58 0.00 0.00 0.00 175.76 174.66 1qle s TRP 35 N -0.93 3.06 -0.04 0.00 0.52 -0.69 -0.34 118.94 120.53 1qle s TRP 35 Ca 0.10 0.04 0.03 0.00 0.02 0.00 0.00 56.10 56.28 1qle s TRP 35 Cb -0.10 -1.61 0.01 0.00 -1.15 0.00 0.00 33.47 30.62 1qle s TRP 35 CO 0.03 0.48 -0.10 0.71 0.02 0.00 0.00 176.95 178.09 1qle s TYR 36 N -1.22 1.14 -0.21 -1.98 2.02 0.42 -3.37 117.35 114.14 1qle s TYR 36 Ca 0.24 -0.32 -0.05 0.00 -0.37 0.00 0.00 57.07 56.56 1qle s TYR 36 Cb -0.12 -0.82 -0.02 0.00 -0.40 0.00 0.00 41.96 40.60 1qle s TYR 36 CO 0.15 -0.15 0.01 -1.14 -1.57 0.00 0.00 175.55 172.86 1qle s GLN 37 N 0.31 3.60 -0.13 -0.62 0.74 -0.86 0.90 119.66 123.60 1qle s GLN 37 Ca -0.06 -0.52 -0.00 0.00 0.05 0.00 0.00 55.36 54.82 1qle s GLN 37 Cb -0.11 -3.12 -0.02 0.00 1.10 0.00 0.00 33.01 30.86 1qle s GLN 37 CO 0.01 -0.06 -0.12 -1.14 -0.55 0.00 0.00 175.29 173.44 1qle s GLN 38 N 1.19 3.36 -0.12 1.67 0.74 0.53 0.82 119.66 127.84 1qle s GLN 38 Ca 0.03 -0.67 -0.14 0.00 0.05 0.00 0.00 55.36 54.64 1qle s GLN 38 Cb -0.14 -2.65 -0.05 0.00 1.10 0.00 0.00 33.01 31.27 1qle s GLN 38 CO 0.01 0.25 0.32 0.21 -0.55 0.00 0.00 175.29 175.53 1qle s LYS 39 N 0.27 4.12 -0.15 1.67 2.47 -1.21 -1.32 119.74 125.60 1qle s LYS 39 Ca -0.09 0.17 -0.39 0.00 -1.56 0.00 0.00 55.97 54.10 1qle s LYS 39 Cb -0.15 -3.37 -0.17 0.00 -1.46 0.00 0.00 37.83 32.68 1qle s LYS 39 CO 0.05 0.36 1.56 0.94 0.16 0.00 0.00 175.35 178.42 1qle n GLN 40 N 3.11 1.02 0.00 4.03 -0.06 -1.26 0.62 117.38 124.84 1qle n GLN 40 Ca -0.13 0.37 0.00 0.00 -2.00 0.00 0.00 57.00 55.25 1qle n GLN 40 Cb 0.52 -2.02 0.00 0.00 -4.06 0.00 0.00 30.24 24.68 1qle n GLN 40 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1qle n GLY 41 N 3.45 2.66 4.01 1.69 0.00 -1.26 -4.95 105.19 110.80 1qle n GLY 41 Ca 0.24 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.03 1qle n GLY 41 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1qle s LYS 42 N -0.01 1.73 0.61 1.61 3.01 0.20 -5.14 119.74 121.75 1qle s LYS 42 Ca 0.00 -1.35 0.07 0.00 -1.01 0.00 0.00 55.97 53.68 1qle s LYS 42 Cb 0.00 -2.41 0.10 0.00 -1.01 0.00 0.00 37.83 34.51 1qle s LYS 42 CO 0.00 -1.39 0.84 -1.54 0.51 0.00 0.00 175.35 173.77 1qle s SER 43 N -4.77 4.92 0.40 2.83 1.04 -1.26 -4.37 113.70 112.49 1qle s SER 43 Ca 0.66 -0.74 -0.24 0.00 0.48 0.00 0.00 55.95 56.11 1qle s SER 43 Cb -0.04 0.23 -0.09 0.00 0.10 0.00 0.00 66.02 66.22 1qle s SER 43 CO 0.44 -1.47 1.10 -2.84 0.98 0.00 0.00 173.24 171.44 1qle s PRO 44 N -4.78 4.11 0.03 4.02 0.02 -1.26 -3.28 135.00 133.86 1qle s PRO 44 Ca 0.63 1.64 0.07 0.00 0.02 0.00 0.00 61.00 63.36 1qle s PRO 44 Cb -0.06 -2.59 -0.03 0.00 0.02 0.00 0.00 34.50 31.84 1qle s PRO 44 CO 0.40 -0.22 -0.17 1.14 -0.33 0.00 0.00 177.00 177.82 1qle s GLN 45 N -2.41 2.14 -0.32 5.54 -2.07 0.24 -4.95 119.66 117.84 1qle s GLN 45 Ca 0.58 -0.94 -0.26 0.00 -1.82 0.00 0.00 55.36 52.92 1qle s GLN 45 Cb -0.26 -2.23 0.01 0.00 -1.09 0.00 0.00 33.01 29.45 1qle s GLN 45 CO 0.32 0.55 0.92 0.12 -1.32 0.00 0.00 175.29 175.89 1qle s PHE 46 N -0.91 3.17 -0.03 9.60 5.36 -1.26 -2.02 117.98 131.88 1qle s PHE 46 Ca 0.15 0.98 -0.04 0.00 -0.96 0.00 0.00 56.93 57.06 1qle s PHE 46 Cb -0.11 -3.45 -0.02 0.00 -0.34 0.00 0.00 43.02 39.10 1qle s PHE 46 CO 0.05 -0.67 -0.09 1.47 -1.46 0.00 0.00 175.22 174.52 1qle n LEU 47 N 6.53 0.81 -4.26 6.12 -0.00 -1.22 -4.61 117.00 120.37 1qle n LEU 47 Ca 0.08 0.12 -0.30 0.00 -0.00 0.00 0.00 56.01 55.92 1qle n LEU 47 Cb 0.48 -0.29 -0.16 0.00 -0.00 0.00 0.00 43.42 43.44 1qle n LEU 47 CO 0.55 -0.14 -0.55 -0.69 -0.00 0.00 0.00 177.39 176.55 1qle s VAL 48 N -2.17 1.88 -0.00 1.47 1.01 -1.23 0.24 120.40 121.59 1qle s VAL 48 Ca -0.09 -1.00 0.01 0.00 0.00 0.00 0.00 61.98 60.90 1qle s VAL 48 Cb 0.03 -1.57 -0.00 0.00 0.00 0.00 0.00 36.38 34.84 1qle s VAL 48 CO 0.12 0.53 -0.03 -0.72 0.00 0.00 0.00 175.10 175.00 1qle s TYR 49 N -0.44 0.29 -0.33 5.22 -0.85 0.31 -1.70 117.35 119.85 1qle s TYR 49 Ca 0.06 -0.06 -0.01 0.00 -0.52 0.00 0.00 57.07 56.54 1qle s TYR 49 Cb -0.10 -0.19 0.00 0.00 0.38 0.00 0.00 41.96 42.05 1qle s TYR 49 CO 0.00 -0.01 0.08 -1.71 -1.52 0.00 0.00 175.55 172.39 1qle n ASN 50 N 2.98 -2.27 0.00 -0.18 5.15 -1.13 -2.15 115.26 117.67 1qle n ASN 50 Ca -0.13 -0.04 0.00 0.00 -0.60 0.00 0.00 54.58 53.82 1qle n ASN 50 Cb 0.59 -1.39 0.00 0.00 -0.53 0.00 0.00 39.78 38.45 1qle n ASN 50 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1qle n ALA 51 N -1.78 0.00 0.00 5.20 0.00 0.86 -4.10 120.51 120.70 1qle n ALA 51 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.41 1qle n ALA 51 Cb 0.53 -0.53 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1qle n ALA 51 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1qle n LYS 52 N -1.41 1.20 -3.31 0.00 2.85 -1.25 -2.27 118.16 113.97 1qle n LYS 52 Ca 0.00 0.00 -0.38 0.00 -1.05 0.00 0.00 58.31 56.88 1qle n LYS 52 Cb 0.00 -0.43 -0.06 0.00 -0.65 0.00 0.00 35.03 33.89 1qle n LYS 52 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 177.40 178.30 1qle s THR 53 N -0.77 5.13 0.32 0.58 -4.23 -0.91 -3.87 115.64 111.88 1qle s THR 53 Ca 0.00 1.00 -0.14 0.00 -1.18 0.00 0.00 61.69 61.36 1qle s THR 53 Cb 0.00 -3.83 -0.09 0.00 1.34 0.00 0.00 72.50 69.92 1qle s THR 53 CO 0.00 0.36 0.72 -0.76 -0.54 0.00 0.00 174.62 174.40 1qle s LEU 54 N 0.36 4.06 0.65 4.79 1.43 -1.26 0.11 118.68 128.83 1qle s LEU 54 Ca 0.27 1.24 -0.13 0.00 -1.03 0.00 0.00 54.13 54.47 1qle s LEU 54 Cb -0.16 -4.04 -0.01 0.00 0.03 0.00 0.00 46.19 42.01 1qle s LEU 54 CO 0.12 -0.20 1.06 -0.83 0.23 0.00 0.00 176.35 176.73 1qle s GLY 55 N -2.33 1.92 0.12 -3.19 0.00 0.65 -4.87 107.32 99.63 1qle s GLY 55 Ca 0.53 0.27 -0.35 0.00 0.00 0.00 0.00 44.72 45.18 1qle s GLY 55 CO 0.18 0.59 1.32 1.18 0.00 0.00 0.00 173.10 176.38 1qle n GLU 56 N -2.57 1.31 -1.08 2.90 1.02 -1.26 -1.23 120.64 119.72 1qle n GLU 56 Ca 0.08 0.47 -0.03 0.00 -0.02 0.00 0.00 57.16 57.66 1qle n GLU 56 Cb 0.53 -2.09 -0.01 0.00 -0.02 0.00 0.00 31.44 29.85 1qle n GLU 56 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1qle n GLY 57 N 2.47 0.60 3.86 0.62 0.00 -1.26 -5.03 105.19 106.45 1qle n GLY 57 Ca 0.17 -0.86 -0.36 0.00 0.00 0.00 0.00 46.02 44.96 1qle n GLY 57 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1qle s VAL 58 N -2.09 5.13 0.29 1.61 1.01 -0.36 -5.05 120.40 120.93 1qle s VAL 58 Ca 0.00 0.55 -0.29 0.00 0.00 0.00 0.00 61.98 62.23 1qle s VAL 58 Cb 0.00 -3.64 -0.11 0.00 0.00 0.00 0.00 36.38 32.63 1qle s VAL 58 CO 0.00 0.43 1.46 -2.84 0.00 0.00 0.00 175.10 174.16 1qle s PRO 59 N -1.51 4.22 0.00 2.72 0.02 -1.26 -4.92 135.00 134.27 1qle s PRO 59 Ca 0.27 2.39 0.10 0.00 0.02 0.00 0.00 61.00 63.79 1qle s PRO 59 Cb -0.15 -3.06 0.59 0.00 0.02 0.00 0.00 34.50 31.91 1qle s PRO 59 CO 0.15 -0.45 1.24 0.43 -0.33 0.00 0.00 177.00 178.03 1qle n SER 60 N 1.76 0.00 0.19 2.53 7.64 -1.26 -1.67 113.62 122.82 1qle n SER 60 Ca 0.05 -1.32 0.09 0.00 1.01 0.00 0.00 58.87 58.70 1qle n SER 60 Cb 0.40 0.00 0.12 0.00 -1.01 0.00 0.00 64.21 63.72 1qle n SER 60 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 1qle h ARG 61 N 0.00 0.00 -6.54 1.43 3.08 -1.90 -3.45 114.38 107.00 1qle h ARG 61 Ca 0.00 0.00 -0.52 0.00 0.07 0.00 0.00 59.98 59.53 1qle h ARG 61 Cb 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.02 1qle h ARG 61 CO 0.00 0.15 0.02 -0.06 -1.07 0.00 0.00 179.97 179.01 1qle s PHE 62 N -3.13 3.51 -0.29 3.04 0.40 -0.67 0.49 117.98 121.33 1qle s PHE 62 Ca 0.06 1.15 -0.17 0.00 -0.60 0.00 0.00 56.93 57.38 1qle s PHE 62 Cb 0.06 -2.46 0.13 0.00 0.51 0.00 0.00 43.02 41.26 1qle s PHE 62 CO 0.69 0.27 0.92 -1.54 0.70 0.00 0.00 175.22 176.26 1qle s SER 63 N -2.00 -0.59 0.05 1.36 1.04 -0.34 -4.97 113.70 108.24 1qle s SER 63 Ca 0.46 0.96 -0.02 0.00 0.48 0.00 0.00 55.95 57.83 1qle s SER 63 Cb -0.13 1.23 -0.04 0.00 0.10 0.00 0.00 66.02 67.17 1qle s SER 63 CO 0.19 -0.15 0.24 -0.83 0.98 0.00 0.00 173.24 173.67 1qle s GLY 64 N 1.33 2.20 0.21 7.32 0.00 -1.25 -1.90 107.32 115.22 1qle s GLY 64 Ca -0.08 -0.75 -0.14 0.00 0.00 0.00 0.00 44.72 43.74 1qle s GLY 64 CO -0.15 -0.68 0.47 -1.35 0.00 0.00 0.00 173.10 171.39 1qle s SER 65 N -2.29 -0.14 0.00 1.64 1.04 -0.96 -4.24 113.70 108.75 1qle s SER 65 Ca 0.34 -0.73 0.00 0.00 0.48 0.00 0.00 55.95 56.04 1qle s SER 65 Cb -0.13 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.55 1qle s SER 65 CO 0.24 -1.07 0.00 0.61 0.98 0.00 0.00 173.24 174.00 1qle n GLY 66 N -0.34 1.28 3.47 7.32 0.00 -1.26 -2.23 105.19 113.43 1qle n GLY 66 Ca -0.06 -1.95 -0.11 0.00 0.00 0.00 0.00 46.02 43.90 1qle n GLY 66 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1qle s SER 67 N -0.31 -0.48 0.00 1.61 0.01 -1.09 -4.86 113.70 108.57 1qle s SER 67 Ca 0.00 0.08 0.00 0.00 1.31 0.00 0.00 55.95 57.34 1qle s SER 67 Cb 0.00 0.49 0.00 0.00 0.21 0.00 0.00 66.02 66.72 1qle s SER 67 CO 0.00 -0.77 0.00 0.61 0.41 0.00 0.00 173.24 173.49 1qle n GLY 68 N -0.16 2.12 1.05 3.44 0.00 -0.22 -3.85 105.19 107.57 1qle n GLY 68 Ca -0.13 0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.99 1qle n GLY 68 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1qle n THR 69 N 0.00 0.79 -3.05 2.61 -2.24 -1.26 -0.74 114.28 110.39 1qle n THR 69 Ca 0.00 0.26 -0.40 0.00 -2.27 0.00 0.00 64.05 61.64 1qle n THR 69 Cb 0.00 -1.54 -0.05 0.00 -2.10 0.00 0.00 70.33 66.64 1qle n THR 69 CO 0.00 0.00 0.00 -1.10 -0.57 0.00 0.00 175.07 173.40 1qle s GLN 70 N -2.00 4.31 0.16 -0.78 -0.21 -1.25 0.35 119.66 120.24 1qle s GLN 70 Ca 0.00 0.78 0.02 0.00 0.02 0.00 0.00 55.36 56.18 1qle s GLN 70 Cb 0.00 -3.53 -0.05 0.00 1.00 0.00 0.00 33.01 30.44 1qle s GLN 70 CO 0.00 -0.15 -0.00 -0.06 -2.12 0.00 0.00 175.29 172.96 1qle s PHE 71 N 1.56 1.16 -0.10 0.91 0.40 -0.03 -2.67 117.98 119.22 1qle s PHE 71 Ca 0.33 -1.02 -0.18 0.00 -0.60 0.00 0.00 56.93 55.47 1qle s PHE 71 Cb -0.16 -0.66 0.04 0.00 0.51 0.00 0.00 43.02 42.74 1qle s PHE 71 CO 0.13 -0.22 0.44 -1.12 0.70 0.00 0.00 175.22 175.14 1qle s SER 72 N -3.15 -0.40 -0.16 1.36 0.01 -0.94 -0.36 113.70 110.05 1qle s SER 72 Ca 0.23 0.59 -0.03 0.00 1.31 0.00 0.00 55.95 58.05 1qle s SER 72 Cb 0.06 0.65 -0.02 0.00 0.21 0.00 0.00 66.02 66.92 1qle s SER 72 CO 0.03 -0.32 -0.05 -0.22 0.41 0.00 0.00 173.24 173.09 1qle s LEU 73 N -0.52 3.16 -0.12 2.44 2.96 0.98 -2.26 118.68 125.31 1qle s LEU 73 Ca -0.06 -0.18 0.02 0.00 -0.22 0.00 0.00 54.13 53.68 1qle s LEU 73 Cb -0.03 -1.76 0.02 0.00 0.50 0.00 0.00 46.19 44.91 1qle s LEU 73 CO 0.03 0.15 -0.16 -0.75 -1.32 0.00 0.00 176.35 174.30 1qle s LYS 74 N 0.48 2.37 -0.28 1.98 2.20 -0.80 0.12 119.74 125.81 1qle s LYS 74 Ca -0.04 -0.61 -0.03 0.00 -0.36 0.00 0.00 55.97 54.93 1qle s LYS 74 Cb -0.14 -2.02 0.03 0.00 -1.51 0.00 0.00 37.83 34.19 1qle s LYS 74 CO 0.03 -0.09 0.00 0.42 -0.36 0.00 0.00 175.35 175.35 1qle s ILE 75 N 1.05 3.17 -0.29 5.43 1.01 0.17 -1.20 121.20 130.54 1qle s ILE 75 Ca -0.05 -1.13 -0.21 0.00 0.00 0.00 0.00 60.65 59.27 1qle s ILE 75 Cb -0.15 -2.72 -0.01 0.00 0.01 0.00 0.00 42.46 39.59 1qle s ILE 75 CO -0.03 0.02 0.65 0.20 0.00 0.00 0.00 174.94 175.78 1qle s ASN 76 N 1.33 6.55 -0.27 3.58 0.01 0.18 0.18 114.94 126.50 1qle s ASN 76 Ca -0.02 0.56 -0.04 0.00 -0.71 0.00 0.00 52.86 52.65 1qle s ASN 76 Cb -0.18 -2.34 0.01 0.00 0.41 0.00 0.00 41.25 39.14 1qle s ASN 76 CO -0.01 -0.45 0.16 -0.24 -1.51 0.00 0.00 177.10 175.04 1qle n SER 77 N 5.85 -6.56 -4.68 -1.22 2.88 -1.22 -4.66 113.62 104.01 1qle n SER 77 Ca -0.00 0.85 -0.45 0.00 -1.33 0.00 0.00 58.87 57.94 1qle n SER 77 Cb 0.49 -4.31 -0.04 0.00 -0.75 0.00 0.00 64.21 59.60 1qle n SER 77 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1qle n LEU 78 N 0.23 3.52 -4.98 2.46 4.77 0.41 -4.69 117.00 118.72 1qle n LEU 78 Ca 0.03 1.04 -0.18 0.00 -0.03 0.00 0.00 56.01 56.87 1qle n LEU 78 Cb 0.12 -1.47 -0.00 0.00 -2.33 0.00 0.00 43.42 39.74 1qle n LEU 78 CO 0.35 -0.06 0.09 -0.76 -1.33 0.00 0.00 177.39 175.67 1qle s LEU 79 N 1.80 3.73 0.18 2.23 1.43 -1.26 -0.58 118.68 126.20 1qle s LEU 79 Ca 0.81 -0.38 -0.14 0.00 -1.03 0.00 0.00 54.13 53.39 1qle s LEU 79 Cb -0.60 -2.60 0.09 0.00 0.03 0.00 0.00 46.19 43.10 1qle s LEU 79 CO 0.39 -0.62 1.83 -0.65 0.23 0.00 0.00 176.35 177.52 1qle h PRO 80 N 0.80 0.65 -0.13 1.29 0.11 -1.99 -2.33 132.00 130.40 1qle h PRO 80 Ca -0.42 -0.04 0.04 0.00 0.11 0.00 0.00 66.00 65.69 1qle h PRO 80 Cb 1.27 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 32.23 1qle h PRO 80 CO 0.49 0.43 0.20 0.93 -0.21 0.00 0.00 178.00 179.84 1qle h GLU 81 N 0.67 0.00 0.00 1.05 3.07 -2.01 -2.32 114.58 115.03 1qle h GLU 81 Ca 0.20 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.06 1qle h GLU 81 Cb -0.03 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.88 1qle h GLU 81 CO -0.07 0.00 -0.69 -0.40 -1.40 0.00 0.00 179.01 176.45 1qle n ASP 82 N -3.58 0.60 -4.76 1.42 5.75 -0.88 -4.89 116.55 110.22 1qle n ASP 82 Ca 0.01 -0.21 -0.41 0.00 -0.01 0.00 0.00 54.79 54.16 1qle n ASP 82 Cb 0.30 0.42 -0.01 0.00 -1.03 0.00 0.00 41.12 40.79 1qle n ASP 82 CO 0.00 0.00 0.00 -0.36 -0.11 0.00 0.00 177.20 176.73 1qle s PHE 83 N -3.08 2.79 0.00 2.11 0.40 -0.88 -4.79 117.98 114.54 1qle s PHE 83 Ca 0.08 1.00 0.00 0.00 -0.60 0.00 0.00 56.93 57.41 1qle s PHE 83 Cb 0.16 -3.96 0.00 0.00 0.51 0.00 0.00 43.02 39.72 1qle s PHE 83 CO 0.74 -3.05 0.00 0.41 0.70 0.00 0.00 175.22 174.02 1qle n GLY 84 N 1.57 -0.60 2.86 4.36 0.00 -0.50 -4.93 105.19 107.95 1qle n GLY 84 Ca 0.05 -0.22 -0.16 0.00 0.00 0.00 0.00 46.02 45.69 1qle n GLY 84 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1qle s SER 85 N -4.00 0.42 0.13 1.61 1.04 -0.43 0.37 113.70 112.84 1qle s SER 85 Ca 0.00 -0.04 0.07 0.00 0.48 0.00 0.00 55.95 56.46 1qle s SER 85 Cb 0.00 -0.17 -0.04 0.00 0.10 0.00 0.00 66.02 65.91 1qle s SER 85 CO 0.00 -0.05 -0.07 -0.31 0.98 0.00 0.00 173.24 173.79 1qle s TYR 86 N 0.63 2.76 -0.05 5.02 1.51 0.35 0.20 117.35 127.75 1qle s TYR 86 Ca -0.06 -0.16 -0.01 0.00 -1.01 0.00 0.00 57.07 55.83 1qle s TYR 86 Cb -0.09 -1.40 0.03 0.00 -0.11 0.00 0.00 41.96 40.38 1qle s TYR 86 CO -0.01 0.46 0.02 0.71 -1.11 0.00 0.00 175.55 175.62 1qle s TYR 87 N -1.41 0.43 -0.20 2.71 1.51 0.26 0.17 117.35 120.81 1qle s TYR 87 Ca 0.24 -0.01 -0.15 0.00 -1.01 0.00 0.00 57.07 56.13 1qle s TYR 87 Cb -0.10 -0.63 -0.04 0.00 -0.11 0.00 0.00 41.96 41.08 1qle s TYR 87 CO 0.15 -0.25 0.36 0.00 -1.11 0.00 0.00 175.55 174.71 1qle s GLN 89 N 1.16 2.73 0.19 0.00 0.74 0.54 0.21 119.66 125.24 1qle s GLN 89 Ca 0.18 -0.85 -0.30 0.00 0.05 0.00 0.00 55.36 54.44 1qle s GLN 89 Cb -0.14 -2.27 -0.08 0.00 1.10 0.00 0.00 33.01 31.61 1qle s GLN 89 CO 0.07 0.36 1.25 -1.58 -0.55 0.00 0.00 175.29 174.84 1qle s HIS 90 N -0.08 3.34 -0.05 1.67 5.65 0.66 -0.84 115.29 125.64 1qle s HIS 90 Ca -0.05 1.33 0.08 0.00 0.25 0.00 0.00 55.06 56.66 1qle s HIS 90 Cb -0.14 -3.51 0.12 0.00 -1.18 0.00 0.00 32.58 27.86 1qle s HIS 90 CO 0.04 -1.53 1.00 -2.39 -0.65 0.00 0.00 174.74 171.21 1qle n HIS 91 N 2.56 0.00 -4.33 3.88 -0.00 -1.18 -4.32 115.22 111.83 1qle n HIS 91 Ca 0.05 -0.52 -0.26 0.00 -0.00 0.00 0.00 57.72 57.00 1qle n HIS 91 Cb 0.44 -0.08 -0.13 0.00 -0.00 0.00 0.00 29.99 30.22 1qle n HIS 91 CO 0.00 0.00 0.00 -0.47 -0.00 0.00 0.00 176.34 175.87 1qle s TYR 92 N -1.39 1.99 -0.98 -1.40 5.04 -1.26 -4.98 117.35 114.37 1qle s TYR 92 Ca 0.13 -0.40 0.00 0.00 -2.44 0.00 0.00 57.07 54.36 1qle s TYR 92 Cb 0.11 -1.08 0.00 0.00 0.35 0.00 0.00 41.96 41.34 1qle s TYR 92 CO 0.01 0.26 0.00 0.41 -1.34 0.00 0.00 175.55 174.89 1qle n GLY 93 N 1.00 0.33 3.04 8.97 0.00 -1.26 -5.01 105.19 112.26 1qle n GLY 93 Ca -0.19 -1.92 -0.31 0.00 0.00 0.00 0.00 46.02 43.61 1qle n GLY 93 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1qle s THR 94 N -0.94 1.68 0.24 2.61 -4.23 -1.26 -5.10 115.64 108.64 1qle s THR 94 Ca 0.00 -0.70 -0.29 0.00 -1.18 0.00 0.00 61.69 59.52 1qle s THR 94 Cb 0.00 -1.56 -0.15 0.00 1.34 0.00 0.00 72.50 72.13 1qle s THR 94 CO 0.00 0.48 0.92 -2.65 -0.54 0.00 0.00 174.62 172.83 1qle n PRO 95 N 4.70 0.96 -2.67 3.99 -0.02 -1.26 -4.46 135.00 136.25 1qle n PRO 95 Ca -0.18 0.34 -0.41 0.00 -2.02 0.00 0.00 63.50 61.23 1qle n PRO 95 Cb 0.50 -1.64 -0.05 0.00 -0.02 0.00 0.00 33.50 32.29 1qle n PRO 95 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1qle s PRO 96 N -1.17 4.73 0.07 0.52 0.04 -1.26 -5.20 135.00 132.74 1qle s PRO 96 Ca 0.63 1.56 0.02 0.00 0.04 0.00 0.00 61.00 63.25 1qle s PRO 96 Cb -0.80 -3.30 -0.04 0.00 0.04 0.00 0.00 34.50 30.40 1qle s PRO 96 CO 0.57 0.30 0.10 -0.51 0.04 0.00 0.00 177.00 177.50 1qle s LEU 97 N -0.65 3.88 0.51 -3.56 1.43 -1.26 -4.85 118.68 114.17 1qle s LEU 97 Ca 0.45 0.03 -0.17 0.00 -1.03 0.00 0.00 54.13 53.41 1qle s LEU 97 Cb -0.26 -2.53 -0.08 0.00 0.03 0.00 0.00 46.19 43.34 1qle s LEU 97 CO 0.33 0.18 0.99 -0.89 0.23 0.00 0.00 176.35 177.18 1qle s THR 98 N -1.39 4.43 0.06 5.49 2.01 -1.26 -4.89 115.64 120.09 1qle s THR 98 Ca 0.30 1.23 0.09 0.00 0.31 0.00 0.00 61.69 63.61 1qle s THR 98 Cb -0.12 -3.67 -0.03 0.00 0.01 0.00 0.00 72.50 68.69 1qle s THR 98 CO 0.22 -0.61 -0.24 -0.36 -0.69 0.00 0.00 174.62 172.95 1qle s PHE 99 N -2.53 2.40 0.69 4.92 0.08 -1.26 -0.24 117.98 122.04 1qle s PHE 99 Ca 0.60 -0.35 -0.11 0.00 0.12 0.00 0.00 56.93 57.18 1qle s PHE 99 Cb -0.10 -1.39 0.01 0.00 -0.57 0.00 0.00 43.02 40.96 1qle s PHE 99 CO 0.29 0.21 1.07 0.20 -0.10 0.00 0.00 175.22 176.89 1qle s GLY 100 N -1.47 1.65 0.65 4.36 0.00 0.55 -4.74 107.32 108.31 1qle s GLY 100 Ca 0.13 -0.15 0.38 0.00 0.00 0.00 0.00 44.72 45.08 1qle s GLY 100 CO 0.04 0.19 2.24 -1.33 0.00 0.00 0.00 173.10 174.23 1qle h GLY 101 N -0.65 0.00 0.00 0.20 0.00 -1.86 -3.43 103.07 97.33 1qle h GLY 101 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.88 1qle h GLY 101 CO 0.61 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.76 1qle n GLY 102 N -1.18 -1.79 2.99 4.60 0.00 -1.26 -5.01 105.19 103.53 1qle n GLY 102 Ca -0.02 -1.38 -0.28 0.00 0.00 0.00 0.00 46.02 44.34 1qle n GLY 102 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1qle s THR 103 N -3.50 1.33 -0.32 2.61 2.01 0.13 -4.70 115.64 113.20 1qle s THR 103 Ca 0.00 -0.51 -0.16 0.00 0.31 0.00 0.00 61.69 61.33 1qle s THR 103 Cb 0.00 -1.27 -0.02 0.00 0.01 0.00 0.00 72.50 71.23 1qle s THR 103 CO 0.00 0.41 0.43 -0.75 -0.69 0.00 0.00 174.62 174.02 1qle s LYS 104 N 1.36 3.73 -0.76 4.92 2.20 0.12 0.13 119.74 131.44 1qle s LYS 104 Ca 0.00 -0.17 -0.21 0.00 -0.36 0.00 0.00 55.97 55.24 1qle s LYS 104 Cb -0.13 -3.76 0.09 0.00 -1.51 0.00 0.00 37.83 32.52 1qle s LYS 104 CO -0.06 -0.50 1.04 -1.17 -0.36 0.00 0.00 175.35 174.30 1qle s LEU 105 N 2.19 4.58 0.33 5.43 2.96 1.16 0.14 118.68 135.46 1qle s LEU 105 Ca 0.16 -1.37 -0.15 0.00 -0.22 0.00 0.00 54.13 52.55 1qle s LEU 105 Cb -0.16 -2.42 -0.09 0.00 0.50 0.00 0.00 46.19 44.02 1qle s LEU 105 CO 0.12 -1.32 0.75 -0.70 -1.32 0.00 0.00 176.35 173.88 1qle s GLU 106 N 3.64 4.01 0.28 1.98 2.56 0.14 -1.41 118.70 129.89 1qle s GLU 106 Ca 0.27 0.69 -0.26 0.00 0.00 0.00 0.00 54.97 55.66 1qle s GLU 106 Cb -0.12 -2.41 -0.09 0.00 2.00 0.00 0.00 34.13 33.50 1qle s GLU 106 CO 0.03 0.14 0.90 0.42 -0.56 0.00 0.00 175.26 176.18 1qle s ILE 107 N -2.01 4.24 0.00 -3.70 1.09 -1.26 -3.13 121.20 116.43 1qle s ILE 107 Ca 0.55 1.79 0.00 0.00 -1.10 0.00 0.00 60.65 61.89 1qle s ILE 107 Cb -0.10 -4.06 0.00 0.00 -1.06 0.00 0.00 42.46 37.24 1qle s ILE 107 CO 0.18 0.25 0.21 1.17 -0.10 0.00 0.00 174.94 176.65