#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5e n PRO 2 N 0.00 1.76 0.00 -0.78 -0.04 -1.26 -4.95 135.00 129.73 1s5e n PRO 2 Ca 0.00 0.64 0.09 0.00 -0.04 0.00 0.00 63.50 64.19 1s5e n PRO 2 Cb 0.00 -2.58 -0.01 0.00 -0.04 0.00 0.00 33.50 30.87 1s5e n PRO 2 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1s5e n GLN 3 N -0.93 1.56 -3.94 0.54 6.02 -1.26 -4.96 117.38 114.41 1s5e n GLN 3 Ca 0.10 -0.79 -0.08 0.00 -0.01 0.00 0.00 57.00 56.21 1s5e n GLN 3 Cb 0.44 -1.32 -0.04 0.00 1.02 0.00 0.00 30.24 30.34 1s5e n GLN 3 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1s5e s ASN 4 N -2.08 -0.16 0.36 1.08 2.20 -1.26 -5.06 114.94 110.03 1s5e s ASN 4 Ca 0.14 -0.80 0.10 0.00 -0.94 0.00 0.00 52.86 51.36 1s5e s ASN 4 Cb 0.14 0.64 0.69 0.00 -2.00 0.00 0.00 41.25 40.73 1s5e s ASN 4 CO 0.46 -1.22 1.83 -0.29 -2.94 0.00 0.00 177.10 174.94 1s5e h ILE 5 N 2.15 1.24 -0.24 0.54 2.10 -1.96 -2.03 117.51 119.32 1s5e h ILE 5 Ca -0.23 -1.16 -0.09 0.00 1.08 0.00 0.00 64.86 64.46 1s5e h ILE 5 Cb 1.25 1.54 -0.00 0.00 -1.09 0.00 0.00 36.82 38.51 1s5e h ILE 5 CO 0.31 0.34 -0.20 0.74 -1.08 0.00 0.00 178.15 178.26 1s5e h THR 6 N 0.11 1.31 -0.17 2.19 2.02 -1.99 -1.35 112.91 115.02 1s5e h THR 6 Ca 0.01 -1.35 -0.13 0.00 0.77 0.00 0.00 66.41 65.72 1s5e h THR 6 Cb 0.60 1.65 -0.01 0.00 -1.74 0.00 0.00 68.15 68.65 1s5e h THR 6 CO 0.04 0.42 -0.45 0.44 0.37 0.00 0.00 175.52 176.34 1s5e h ASP 7 N 0.27 0.46 -0.16 4.18 3.32 -1.96 -2.84 116.42 119.70 1s5e h ASP 7 Ca 0.04 -0.22 -0.00 0.00 0.02 0.00 0.00 57.03 56.88 1s5e h ASP 7 Cb 0.74 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 40.16 1s5e h ASP 7 CO 0.05 0.85 0.10 0.25 -1.72 0.00 0.00 179.24 178.77 1s5e h LEU 8 N 0.35 0.19 -1.29 1.55 5.85 -1.18 -3.03 115.31 117.75 1s5e h LEU 8 Ca 0.02 -0.03 0.04 0.00 0.84 0.00 0.00 57.88 58.75 1s5e h LEU 8 Cb 0.93 -0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.87 1s5e h LEU 8 CO 0.08 0.17 0.50 0.00 -0.34 0.00 0.00 178.44 178.85 1s5e h ALA 10 N 1.56 1.00 0.00 0.00 0.00 -1.38 -2.46 119.26 117.99 1s5e h ALA 10 Ca 0.31 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.22 1s5e h ALA 10 Cb 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1s5e h ALA 10 CO -0.09 0.00 0.00 0.39 0.00 0.00 0.00 179.25 179.55 1s5e n GLU 11 N -3.01 0.17 -4.77 0.00 -0.58 -0.49 -4.84 120.64 107.11 1s5e n GLU 11 Ca -0.01 0.07 -0.29 0.00 -0.42 0.00 0.00 57.16 56.51 1s5e n GLU 11 Cb 0.16 -1.50 -0.14 0.00 -0.57 0.00 0.00 31.44 29.39 1s5e n GLU 11 CO 0.00 0.00 0.00 0.71 -0.48 0.00 0.00 177.13 177.36 1s5e s TYR 12 N -2.79 2.18 0.53 -0.32 2.02 -0.93 -5.12 117.35 112.92 1s5e s TYR 12 Ca 0.17 -0.40 -0.20 0.00 -0.37 0.00 0.00 57.07 56.27 1s5e s TYR 12 Cb 0.16 -1.29 -0.06 0.00 -0.40 0.00 0.00 41.96 40.37 1s5e s TYR 12 CO 0.40 0.14 1.13 -1.01 -1.57 0.00 0.00 175.55 174.65 1s5e s HIS 13 N -0.84 2.70 -1.45 2.71 3.76 -1.26 -4.00 115.29 116.90 1s5e s HIS 13 Ca 0.11 1.54 -0.08 0.00 -0.15 0.00 0.00 55.06 56.48 1s5e s HIS 13 Cb -0.10 -3.30 0.03 0.00 1.11 0.00 0.00 32.58 30.32 1s5e s HIS 13 CO 0.02 -1.56 0.90 0.09 -0.85 0.00 0.00 174.74 173.35 1s5e n ASN 14 N -1.20 -5.88 -4.51 1.40 4.13 -1.26 -4.96 115.26 102.99 1s5e n ASN 14 Ca 0.11 -0.48 -0.24 0.00 1.68 0.00 0.00 54.58 55.65 1s5e n ASN 14 Cb 0.51 -4.69 -0.10 0.00 -1.54 0.00 0.00 39.78 33.96 1s5e n ASN 14 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1s5e s THR 15 N -3.24 2.62 0.12 3.41 -4.23 -1.26 -1.10 115.64 111.96 1s5e s THR 15 Ca 0.49 -2.31 -0.14 0.00 -1.18 0.00 0.00 61.69 58.55 1s5e s THR 15 Cb -0.22 -2.42 0.02 0.00 1.34 0.00 0.00 72.50 71.22 1s5e s THR 15 CO 0.60 -0.38 0.35 0.00 -0.54 0.00 0.00 174.62 174.66 1s5e s GLN 16 N -3.55 1.04 -0.12 3.99 -2.07 -0.52 -4.89 119.66 113.54 1s5e s GLN 16 Ca 0.31 -0.80 -0.14 0.00 -1.82 0.00 0.00 55.36 52.90 1s5e s GLN 16 Cb -0.05 0.44 -0.05 0.00 -1.09 0.00 0.00 33.01 32.27 1s5e s GLN 16 CO 0.16 -0.39 0.33 0.42 -1.32 0.00 0.00 175.29 174.48 1s5e s ILE 17 N -3.83 5.25 -0.22 3.63 -1.09 -1.26 -1.63 121.20 122.05 1s5e s ILE 17 Ca 0.05 0.64 -0.07 0.00 -2.23 0.00 0.00 60.65 59.03 1s5e s ILE 17 Cb 0.02 -3.65 -0.03 0.00 -1.58 0.00 0.00 42.46 37.22 1s5e s ILE 17 CO -0.11 0.44 0.05 -1.00 -1.23 0.00 0.00 174.94 173.10 1s5e s HIS 18 N 0.03 3.11 -0.33 3.97 3.76 -0.28 -4.99 115.29 120.56 1s5e s HIS 18 Ca 0.19 -0.30 -0.15 0.00 -0.15 0.00 0.00 55.06 54.66 1s5e s HIS 18 Cb -0.14 -2.16 -0.02 0.00 1.11 0.00 0.00 32.58 31.37 1s5e s HIS 18 CO 0.07 -0.20 0.34 0.99 -0.85 0.00 0.00 174.74 175.09 1s5e s THR 19 N 1.15 5.19 -0.21 1.30 2.01 -1.26 -1.50 115.64 122.32 1s5e s THR 19 Ca 0.04 0.07 -0.08 0.00 0.31 0.00 0.00 61.69 62.02 1s5e s THR 19 Cb -0.14 -3.78 -0.10 0.00 0.01 0.00 0.00 72.50 68.49 1s5e s THR 19 CO 0.03 -0.04 -0.25 0.18 -0.69 0.00 0.00 174.62 173.85 1s5e n LEU 20 N 5.32 1.81 -4.16 4.42 7.99 0.08 -5.01 117.00 127.44 1s5e n LEU 20 Ca -0.10 0.18 -0.39 0.00 -0.01 0.00 0.00 56.01 55.69 1s5e n LEU 20 Cb 0.50 -0.64 -0.03 0.00 -0.11 0.00 0.00 43.42 43.14 1s5e n LEU 20 CO 0.39 0.53 -0.30 0.59 -1.51 0.00 0.00 177.39 177.09 1s5e n ASN 21 N -3.77 -1.86 -3.54 -1.43 3.02 -0.25 -4.96 115.26 102.47 1s5e n ASN 21 Ca -0.41 -1.27 -0.15 0.00 -0.03 0.00 0.00 54.58 52.72 1s5e n ASN 21 Cb 0.81 -1.75 -0.05 0.00 -0.61 0.00 0.00 39.78 38.18 1s5e n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1s5e s ASP 22 N -3.93 -0.53 0.77 6.41 2.15 -0.73 -4.90 116.67 115.91 1s5e s ASP 22 Ca 0.27 0.35 -0.11 0.00 0.43 0.00 0.00 52.55 53.49 1s5e s ASP 22 Cb -0.14 0.52 0.06 0.00 -0.30 0.00 0.00 42.92 43.05 1s5e s ASP 22 CO 0.98 -0.70 1.09 -1.59 -0.17 0.00 0.00 175.17 174.78 1s5e s LYS 23 N -2.12 2.27 0.16 4.34 -2.85 -1.26 -1.11 119.74 119.17 1s5e s LYS 23 Ca -0.07 1.17 -0.30 0.00 -1.00 0.00 0.00 55.97 55.77 1s5e s LYS 23 Cb -0.01 -1.90 -0.08 0.00 -2.06 0.00 0.00 37.83 33.79 1s5e s LYS 23 CO 0.01 -1.64 1.28 0.42 0.10 0.00 0.00 175.35 175.53 1s5e s ILE 24 N -2.90 3.42 -0.03 3.79 1.01 -1.26 -4.72 121.20 120.51 1s5e s ILE 24 Ca 0.61 1.12 -0.12 0.00 0.00 0.00 0.00 60.65 62.26 1s5e s ILE 24 Cb -0.17 -3.72 -0.32 0.00 0.01 0.00 0.00 42.46 38.27 1s5e s ILE 24 CO 0.56 0.14 0.73 0.15 0.00 0.00 0.00 174.94 176.53 1s5e h PHE 25 N 5.81 0.78 -3.60 3.97 3.57 -1.31 -3.48 116.94 122.68 1s5e h PHE 25 Ca -0.44 -0.57 -0.16 0.00 3.53 0.00 0.00 57.97 60.33 1s5e h PHE 25 Cb 1.21 -0.03 -0.22 0.00 2.79 0.00 0.00 35.95 39.70 1s5e h PHE 25 CO 0.63 1.66 -0.56 -1.54 -2.23 0.00 0.00 178.31 176.27 1s5e s SER 26 N -7.36 0.04 -0.09 0.41 1.04 -1.06 -4.98 113.70 101.70 1s5e s SER 26 Ca -0.15 -0.16 0.02 0.00 0.48 0.00 0.00 55.95 56.14 1s5e s SER 26 Cb 0.05 0.19 0.01 0.00 0.10 0.00 0.00 66.02 66.37 1s5e s SER 26 CO 0.87 -0.27 -0.14 -0.47 0.98 0.00 0.00 173.24 174.22 1s5e s TYR 27 N -1.03 1.75 -0.05 5.02 5.04 -1.26 -2.30 117.35 124.52 1s5e s TYR 27 Ca -0.11 -0.76 0.03 0.00 -2.44 0.00 0.00 57.07 53.79 1s5e s TYR 27 Cb -0.06 -1.28 0.00 0.00 0.35 0.00 0.00 41.96 40.97 1s5e s TYR 27 CO 0.01 -0.40 -0.14 0.99 -1.34 0.00 0.00 175.55 174.67 1s5e s THR 28 N 0.91 1.19 -0.01 4.34 2.01 -0.20 -5.01 115.64 118.86 1s5e s THR 28 Ca -0.09 -0.56 0.01 0.00 0.31 0.00 0.00 61.69 61.36 1s5e s THR 28 Cb -0.15 -1.04 0.00 0.00 0.01 0.00 0.00 72.50 71.32 1s5e s THR 28 CO 0.00 0.35 -0.05 -0.70 -0.69 0.00 0.00 174.62 173.54 1s5e s GLU 29 N 0.26 0.49 -0.02 4.92 2.12 -1.26 -0.87 118.70 124.35 1s5e s GLU 29 Ca -0.07 -0.15 0.04 0.00 0.36 0.00 0.00 54.97 55.15 1s5e s GLU 29 Cb -0.12 -0.50 -0.01 0.00 0.26 0.00 0.00 34.13 33.76 1s5e s GLU 29 CO 0.02 0.06 -0.15 0.45 -0.54 0.00 0.00 175.26 175.11 1s5e s SER 30 N 0.16 1.79 -0.05 -1.70 0.15 -0.62 -5.01 113.70 108.41 1s5e s SER 30 Ca -0.01 -0.28 0.11 0.00 0.70 0.00 0.00 55.95 56.47 1s5e s SER 30 Cb -0.05 -0.31 0.33 0.00 -1.71 0.00 0.00 66.02 64.27 1s5e s SER 30 CO -0.00 0.16 1.26 0.00 1.20 0.00 0.00 173.24 175.86 1s5e n LEU 31 N 2.90 3.04 -4.77 3.45 -0.00 -1.26 -3.06 117.00 117.30 1s5e n LEU 31 Ca -0.16 -2.31 -0.38 0.00 -0.00 0.00 0.00 56.01 53.16 1s5e n LEU 31 Cb 0.54 -0.29 -0.03 0.00 -0.00 0.00 0.00 43.42 43.64 1s5e n LEU 31 CO 0.24 0.69 0.83 0.00 -0.00 0.00 0.00 177.39 179.15 1s5e s ALA 32 N -1.56 3.20 0.20 1.47 0.00 -1.26 -4.84 121.76 118.97 1s5e s ALA 32 Ca 0.26 0.94 -0.32 0.00 0.00 0.00 0.00 51.96 52.85 1s5e s ALA 32 Cb 0.17 -3.37 -0.11 0.00 0.00 0.00 0.00 23.12 19.81 1s5e s ALA 32 CO 0.12 -0.45 1.65 0.20 0.00 0.00 0.00 175.76 177.27 1s5e s GLY 33 N -1.12 1.42 0.00 0.00 0.00 -1.26 -0.96 107.32 105.41 1s5e s GLY 33 Ca 0.55 1.50 0.00 0.00 0.00 0.00 0.00 44.72 46.77 1s5e s GLY 33 CO 0.38 2.75 0.00 0.28 0.00 0.00 0.00 173.10 176.52 1s5e n LYS 34 N 3.84 -0.21 -2.01 2.90 4.76 -1.26 -4.81 118.16 121.36 1s5e n LYS 34 Ca 0.14 0.05 -0.06 0.00 -2.87 0.00 0.00 58.31 55.57 1s5e n LYS 34 Cb 0.37 -3.48 0.06 0.00 -1.84 0.00 0.00 35.03 30.14 1s5e n LYS 34 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1s5e n ARG 35 N -1.83 2.06 -2.56 1.97 5.12 -0.13 -4.97 116.66 116.32 1s5e n ARG 35 Ca 0.00 -3.46 -0.41 0.00 -1.93 0.00 0.00 57.85 52.05 1s5e n ARG 35 Cb 0.05 -1.58 -0.03 0.00 -1.16 0.00 0.00 32.46 29.75 1s5e n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1s5e s GLU 36 N -3.04 3.57 0.29 5.56 8.01 -1.16 -4.32 118.70 127.60 1s5e s GLU 36 Ca 0.38 -1.08 -0.13 0.00 0.01 0.00 0.00 54.97 54.15 1s5e s GLU 36 Cb 0.37 -5.29 0.01 0.00 -4.31 0.00 0.00 34.13 24.90 1s5e s GLU 36 CO -0.04 -2.20 0.56 0.00 0.01 0.00 0.00 175.26 173.58 1s5e s MET 37 N 4.99 1.75 0.05 1.61 0.23 -1.17 -4.16 119.30 122.59 1s5e s MET 37 Ca 0.45 -1.33 0.07 0.00 -1.03 0.00 0.00 55.69 53.85 1s5e s MET 37 Cb -0.00 0.51 -0.03 0.00 -1.53 0.00 0.00 34.83 33.78 1s5e s MET 37 CO -0.09 -0.75 -0.18 0.00 -2.03 0.00 0.00 175.02 171.97 1s5e s ALA 38 N -3.59 1.57 -0.06 3.16 0.00 -1.21 -1.59 121.76 120.04 1s5e s ALA 38 Ca 0.21 -1.01 0.01 0.00 0.00 0.00 0.00 51.96 51.17 1s5e s ALA 38 Cb -0.02 -0.27 0.02 0.00 0.00 0.00 0.00 23.12 22.85 1s5e s ALA 38 CO 0.11 0.33 -0.06 0.42 0.00 0.00 0.00 175.76 176.56 1s5e s ILE 39 N -0.88 0.73 0.16 0.00 1.01 -0.04 -1.08 121.20 121.09 1s5e s ILE 39 Ca 0.05 -0.21 0.09 0.00 0.00 0.00 0.00 60.65 60.58 1s5e s ILE 39 Cb -0.09 -0.73 -0.04 0.00 0.01 0.00 0.00 42.46 41.61 1s5e s ILE 39 CO 0.02 0.28 -0.16 0.27 0.00 0.00 0.00 174.94 175.34 1s5e s ILE 40 N 1.01 2.86 0.18 2.92 -4.36 0.35 -1.04 121.20 123.13 1s5e s ILE 40 Ca -0.09 -1.69 0.04 0.00 -0.26 0.00 0.00 60.65 58.65 1s5e s ILE 40 Cb -0.14 -2.37 -0.05 0.00 1.25 0.00 0.00 42.46 41.15 1s5e s ILE 40 CO -0.00 -0.03 -0.07 0.42 0.24 0.00 0.00 174.94 175.50 1s5e s THR 41 N -1.48 1.17 0.35 8.37 -4.23 -0.97 -1.06 115.64 117.78 1s5e s THR 41 Ca 0.21 -2.06 0.09 0.00 -1.18 0.00 0.00 61.69 58.75 1s5e s THR 41 Cb -0.09 -2.05 -0.06 0.00 1.34 0.00 0.00 72.50 71.64 1s5e s THR 41 CO 0.12 -0.58 -0.01 -0.36 -0.54 0.00 0.00 174.62 173.25 1s5e s PHE 42 N -3.33 2.51 0.31 3.99 0.40 0.19 -0.82 117.98 121.23 1s5e s PHE 42 Ca 0.22 -0.47 0.38 0.00 -0.60 0.00 0.00 56.93 56.46 1s5e s PHE 42 Cb 0.03 -1.48 1.80 0.00 0.51 0.00 0.00 43.02 43.88 1s5e s PHE 42 CO 0.04 0.50 2.13 1.57 0.70 0.00 0.00 175.22 180.16 1s5e h LYS 43 N 1.86 0.00 -0.07 0.44 2.10 -1.89 0.20 116.57 119.21 1s5e h LYS 43 Ca -0.43 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.22 1s5e h LYS 43 Cb 1.25 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.58 1s5e h LYS 43 CO 0.68 0.00 0.00 0.27 -2.00 0.00 0.00 179.45 178.40 1s5e n ASN 44 N -3.04 0.56 0.00 7.07 2.04 -1.26 -4.90 115.26 115.72 1s5e n ASN 44 Ca -0.01 -1.63 0.00 0.00 -0.44 0.00 0.00 54.58 52.50 1s5e n ASN 44 Cb 0.20 -0.04 0.00 0.00 -2.53 0.00 0.00 39.78 37.41 1s5e n ASN 44 CO 0.00 0.00 0.00 0.61 -0.44 0.00 0.00 177.26 177.43 1s5e n GLY 45 N 0.85 0.66 3.70 4.83 0.00 0.06 -5.02 105.19 110.26 1s5e n GLY 45 Ca 0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.72 1s5e n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5e s ALA 46 N -2.28 3.79 -0.03 4.61 0.00 -1.25 -4.78 121.76 121.83 1s5e s ALA 46 Ca 0.00 1.45 0.04 0.00 0.00 0.00 0.00 51.96 53.45 1s5e s ALA 46 Cb 0.00 -3.73 -0.01 0.00 0.00 0.00 0.00 23.12 19.38 1s5e s ALA 46 CO 0.00 -1.12 -0.17 0.99 0.00 0.00 0.00 175.76 175.47 1s5e s THR 47 N 2.29 1.37 0.01 0.00 2.01 -1.26 -0.63 115.64 119.42 1s5e s THR 47 Ca 0.78 -0.70 -0.04 0.00 0.31 0.00 0.00 61.69 62.04 1s5e s THR 47 Cb -0.46 -1.16 -0.01 0.00 0.01 0.00 0.00 72.50 70.88 1s5e s THR 47 CO 0.35 0.39 0.07 -0.36 -0.69 0.00 0.00 174.62 174.38 1s5e s PHE 48 N -0.09 0.13 0.20 4.92 0.08 -0.23 -4.01 117.98 118.98 1s5e s PHE 48 Ca -0.00 -0.29 0.11 0.00 0.12 0.00 0.00 56.93 56.87 1s5e s PHE 48 Cb -0.10 -0.10 -0.04 0.00 -0.57 0.00 0.00 43.02 42.20 1s5e s PHE 48 CO 0.01 -0.25 -0.23 1.14 -0.10 0.00 0.00 175.22 175.79 1s5e s GLN 49 N -1.40 1.52 -0.28 0.44 -2.07 -0.68 -0.50 119.66 116.70 1s5e s GLN 49 Ca -0.15 -1.55 -0.09 0.00 -1.82 0.00 0.00 55.36 51.75 1s5e s GLN 49 Cb -0.08 -1.80 -0.03 0.00 -1.09 0.00 0.00 33.01 30.01 1s5e s GLN 49 CO 0.01 0.38 0.14 0.08 -1.32 0.00 0.00 175.29 174.58 1s5e s VAL 50 N -1.80 4.72 0.66 3.63 1.01 -0.24 -0.43 120.40 127.94 1s5e s VAL 50 Ca 0.22 -0.17 -0.18 0.00 0.00 0.00 0.00 61.98 61.85 1s5e s VAL 50 Cb -0.07 -3.30 -0.01 0.00 0.00 0.00 0.00 36.38 33.00 1s5e s VAL 50 CO 0.10 0.21 1.24 -0.62 0.00 0.00 0.00 175.10 176.03 1s5e n GLU 51 N 4.99 1.01 -1.72 2.72 1.02 -1.26 -3.29 120.64 124.10 1s5e n GLU 51 Ca -0.15 0.40 -0.42 0.00 -0.02 0.00 0.00 57.16 56.97 1s5e n GLU 51 Cb 0.51 -2.47 -0.03 0.00 -0.02 0.00 0.00 31.44 29.43 1s5e n GLU 51 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1s5e n VAL 52 N -2.01 0.29 -1.78 2.62 0.31 -1.26 -4.87 118.33 111.62 1s5e n VAL 52 Ca 0.15 -0.07 -0.41 0.00 -0.01 0.00 0.00 64.34 64.00 1s5e n VAL 52 Cb 0.48 -1.95 -0.01 0.00 -0.91 0.00 0.00 33.84 31.45 1s5e n VAL 52 CO 0.00 0.00 0.00 -2.84 -1.32 0.00 0.00 176.83 172.67 1s5e s PRO 53 N 0.69 4.11 0.00 5.55 0.02 -1.26 -4.96 135.00 139.15 1s5e s PRO 53 Ca 0.72 2.58 0.00 0.00 0.02 0.00 0.00 61.00 64.32 1s5e s PRO 53 Cb -0.51 -3.00 0.00 0.00 0.02 0.00 0.00 34.50 31.01 1s5e s PRO 53 CO 0.37 -0.60 0.00 0.41 -0.33 0.00 0.00 177.00 176.86 1s5e n GLY 54 N 1.44 2.56 0.35 0.52 0.00 -1.26 -5.04 105.19 103.76 1s5e n GLY 54 Ca 0.05 -0.91 0.17 0.00 0.00 0.00 0.00 46.02 45.34 1s5e n GLY 54 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1s5e h SER 55 N 0.00 0.00 0.92 1.61 0.02 -2.03 -1.18 113.55 112.90 1s5e h SER 55 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1s5e h SER 55 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1s5e h SER 55 CO 0.00 0.00 0.00 0.00 -1.14 0.00 0.00 176.83 175.69 1s5e n GLN 56 N -4.24 0.14 -3.62 3.45 0.00 -1.26 -4.80 117.38 107.05 1s5e n GLN 56 Ca 0.06 0.27 -0.38 0.00 0.00 0.00 0.00 57.00 56.95 1s5e n GLN 56 Cb 0.46 -1.72 -0.06 0.00 0.00 0.00 0.00 30.24 28.91 1s5e n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1s5e s HIS 57 N -3.15 3.69 0.50 2.61 3.76 -0.45 -5.11 115.29 117.15 1s5e s HIS 57 Ca 0.08 0.84 -0.07 0.00 -0.15 0.00 0.00 55.06 55.77 1s5e s HIS 57 Cb 0.12 -2.18 -0.04 0.00 1.11 0.00 0.00 32.58 31.59 1s5e s HIS 57 CO 0.44 0.68 0.83 0.96 -0.85 0.00 0.00 174.74 176.80 1s5e s ILE 58 N -1.07 4.87 0.26 0.60 -4.36 -1.26 -4.91 121.20 115.33 1s5e s ILE 58 Ca 0.21 0.35 -0.02 0.00 -0.26 0.00 0.00 60.65 60.93 1s5e s ILE 58 Cb -0.15 -3.86 0.24 0.00 1.25 0.00 0.00 42.46 39.94 1s5e s ILE 58 CO 0.10 -0.89 1.82 0.44 0.24 0.00 0.00 174.94 176.65 1s5e h ASP 59 N 0.18 0.77 0.11 4.36 3.32 -1.99 0.69 116.42 123.86 1s5e h ASP 59 Ca -0.46 0.05 -0.01 0.00 0.02 0.00 0.00 57.03 56.63 1s5e h ASP 59 Cb 1.20 -0.10 -0.00 0.00 0.22 0.00 0.00 39.33 40.65 1s5e h ASP 59 CO 0.62 0.42 -0.03 0.77 -1.72 0.00 0.00 179.24 179.29 1s5e h SER 60 N 0.86 0.00 1.30 6.45 4.64 -2.04 -1.39 113.55 123.38 1s5e h SER 60 Ca 0.44 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.76 1s5e h SER 60 Cb 0.43 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.52 1s5e h SER 60 CO -0.26 0.03 -0.07 0.00 -0.87 0.00 0.00 176.83 175.66 1s5e n GLN 61 N -3.72 0.21 -0.07 4.77 6.02 0.23 -3.77 117.38 121.05 1s5e n GLN 61 Ca -0.03 0.16 -0.11 0.00 -0.01 0.00 0.00 57.00 57.01 1s5e n GLN 61 Cb 0.13 -1.73 -0.05 0.00 1.02 0.00 0.00 30.24 29.61 1s5e n GLN 61 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 177.06 176.92 1s5e h LYS 62 N 0.00 0.37 -0.45 -1.09 6.56 -1.23 0.14 116.57 120.86 1s5e h LYS 62 Ca 0.00 -0.11 -0.04 0.00 -1.06 0.00 0.00 60.65 59.44 1s5e h LYS 62 Cb 0.69 -0.04 -0.02 0.00 -0.57 0.00 0.00 32.23 32.29 1s5e h LYS 62 CO 0.00 0.55 0.11 1.57 -2.06 0.00 0.00 179.45 179.62 1s5e h LYS 63 N 0.15 0.68 -0.24 3.15 2.10 -1.71 -2.93 116.57 117.77 1s5e h LYS 63 Ca 0.06 -0.13 -0.11 0.00 -2.00 0.00 0.00 60.65 58.48 1s5e h LYS 63 Cb 0.37 -0.11 -0.01 0.00 -0.90 0.00 0.00 32.23 31.58 1s5e h LYS 63 CO 0.01 0.62 -0.31 0.00 -2.00 0.00 0.00 179.45 177.77 1s5e h ALA 64 N 1.46 1.01 -0.65 0.07 0.00 -1.53 -1.49 119.26 118.13 1s5e h ALA 64 Ca 0.15 -0.38 -0.07 0.00 0.00 0.00 0.00 54.91 54.61 1s5e h ALA 64 Cb 0.25 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 1s5e h ALA 64 CO -0.00 0.59 0.13 0.82 0.00 0.00 0.00 179.25 180.79 1s5e h ILE 65 N 0.43 1.26 -0.47 0.00 2.04 -0.59 -0.16 117.51 120.02 1s5e h ILE 65 Ca 0.05 -0.99 -0.11 0.00 1.00 0.00 0.00 64.86 64.82 1s5e h ILE 65 Cb 0.76 0.65 -0.01 0.00 -0.74 0.00 0.00 36.82 37.47 1s5e h ILE 65 CO 0.06 0.37 -0.12 -0.33 0.00 0.00 0.00 178.15 178.13 1s5e h GLU 66 N 0.98 0.91 -0.61 2.37 4.39 -1.33 -2.22 114.58 119.06 1s5e h GLU 66 Ca 0.20 -0.35 -0.00 0.00 0.34 0.00 0.00 59.36 59.55 1s5e h GLU 66 Cb 0.41 -0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 28.98 1s5e h GLU 66 CO 0.01 1.00 0.37 -0.09 -1.16 0.00 0.00 179.01 179.14 1s5e h ARG 67 N 0.75 0.83 -0.82 2.33 2.43 -1.09 -2.58 114.38 116.24 1s5e h ARG 67 Ca 0.12 -0.07 -0.03 0.00 -0.81 0.00 0.00 59.98 59.19 1s5e h ARG 67 Cb 0.67 -0.18 -0.04 0.00 -0.42 0.00 0.00 29.97 30.01 1s5e h ARG 67 CO 0.05 0.59 0.41 1.98 -1.51 0.00 0.00 179.97 181.49 1s5e h MET 68 N 0.83 1.17 -0.60 0.20 4.05 -0.70 0.55 114.93 120.43 1s5e h MET 68 Ca 0.22 -0.16 -0.06 0.00 -0.28 0.00 0.00 59.70 59.42 1s5e h MET 68 Cb -0.03 -0.22 -0.03 0.00 -0.80 0.00 0.00 31.60 30.53 1s5e h MET 68 CO -0.04 0.89 0.15 0.87 0.23 0.00 0.00 176.91 179.00 1s5e h LYS 69 N 1.16 0.94 -0.42 0.39 1.57 -1.21 -0.71 116.57 118.28 1s5e h LYS 69 Ca 0.28 -0.20 -0.06 0.00 -1.87 0.00 0.00 60.65 58.80 1s5e h LYS 69 Cb 0.09 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.25 1s5e h LYS 69 CO -0.04 0.83 0.01 -0.44 -0.57 0.00 0.00 179.45 179.25 1s5e h ASP 70 N 0.90 0.72 -0.80 0.86 3.32 -0.90 -1.94 116.42 118.58 1s5e h ASP 70 Ca 0.19 -0.30 0.05 0.00 0.02 0.00 0.00 57.03 56.99 1s5e h ASP 70 Cb 0.32 -0.19 -0.05 0.00 0.22 0.00 0.00 39.33 39.62 1s5e h ASP 70 CO -0.00 0.84 0.50 0.74 -1.72 0.00 0.00 179.24 179.60 1s5e h THR 71 N 0.58 1.08 -0.53 0.35 2.02 -0.45 0.75 112.91 116.70 1s5e h THR 71 Ca 0.12 -0.33 -0.11 0.00 0.77 0.00 0.00 66.41 66.87 1s5e h THR 71 Cb 0.47 0.04 -0.02 0.00 -1.74 0.00 0.00 68.15 66.90 1s5e h THR 71 CO 0.02 0.17 -0.09 -0.07 0.37 0.00 0.00 175.52 175.92 1s5e h LEU 72 N 0.95 0.97 -0.25 2.58 3.38 -0.97 0.15 115.31 122.11 1s5e h LEU 72 Ca 0.34 -0.30 -0.05 0.00 0.09 0.00 0.00 57.88 57.96 1s5e h LEU 72 Cb 0.09 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 1s5e h LEU 72 CO -0.14 1.07 -0.02 -0.09 0.09 0.00 0.00 178.44 179.35 1s5e h ARG 73 N 0.87 0.46 -0.15 1.13 2.43 -0.78 0.40 114.38 118.73 1s5e h ARG 73 Ca 0.14 -0.16 -0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1s5e h ARG 73 Cb 0.63 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.14 1s5e h ARG 73 CO 0.04 0.65 0.08 0.82 -1.51 0.00 0.00 179.97 180.05 1s5e h ILE 74 N 0.22 1.09 -0.86 1.20 2.04 -0.67 -1.26 117.51 119.27 1s5e h ILE 74 Ca 0.07 -0.25 0.03 0.00 1.00 0.00 0.00 64.86 65.71 1s5e h ILE 74 Cb 0.46 0.98 -0.05 0.00 -0.74 0.00 0.00 36.82 37.47 1s5e h ILE 74 CO 0.02 0.08 0.56 0.00 0.00 0.00 0.00 178.15 178.81 1s5e h ALA 75 N 0.99 1.12 -0.24 1.87 0.00 -0.62 -1.42 119.26 120.95 1s5e h ALA 75 Ca 0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1s5e h ALA 75 Cb 0.06 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 1s5e h ALA 75 CO -0.01 0.42 0.09 -0.92 0.00 0.00 0.00 179.25 178.83 1s5e h TYR 76 N 1.10 0.37 0.00 0.00 3.20 -0.60 -1.97 116.97 119.07 1s5e h TYR 76 Ca 0.33 -0.03 -0.10 0.00 3.14 0.00 0.00 58.73 62.08 1s5e h TYR 76 Cb -0.04 -0.11 -0.01 0.00 1.54 0.00 0.00 36.73 38.11 1s5e h TYR 76 CO -0.02 0.41 -0.46 -0.07 -1.64 0.00 0.00 178.16 176.38 1s5e h LEU 77 N 0.22 0.00 -1.03 2.82 3.38 -0.86 -2.74 115.31 117.10 1s5e h LEU 77 Ca 0.08 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.05 1s5e h LEU 77 Cb 0.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.95 1s5e h LEU 77 CO -0.00 0.46 0.00 0.35 0.09 0.00 0.00 178.44 179.33 1s5e n THR 78 N -3.83 0.02 -3.59 0.22 -2.24 -0.57 -4.95 114.28 99.34 1s5e n THR 78 Ca -0.01 -0.27 -0.27 0.00 -2.27 0.00 0.00 64.05 61.23 1s5e n THR 78 Cb 0.50 0.54 0.01 0.00 -2.10 0.00 0.00 70.33 69.29 1s5e n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1s5e n GLU 79 N 0.26 -4.31 -2.39 -0.78 1.02 -0.90 -4.93 120.64 108.60 1s5e n GLU 79 Ca 0.18 0.56 -0.41 0.00 -0.02 0.00 0.00 57.16 57.47 1s5e n GLU 79 Cb 0.37 -5.36 -0.03 0.00 -0.02 0.00 0.00 31.44 26.39 1s5e n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1s5e s ALA 80 N -3.12 3.43 -0.04 0.62 0.00 -0.79 -4.74 121.76 117.12 1s5e s ALA 80 Ca 0.51 0.93 -0.30 0.00 0.00 0.00 0.00 51.96 53.10 1s5e s ALA 80 Cb -0.26 -3.42 -0.04 0.00 0.00 0.00 0.00 23.12 19.40 1s5e s ALA 80 CO 0.63 -0.37 1.30 0.15 0.00 0.00 0.00 175.76 177.48 1s5e s LYS 81 N -0.03 4.31 -0.10 0.00 1.02 -1.26 -4.25 119.74 119.43 1s5e s LYS 81 Ca 0.54 1.82 -0.21 0.00 0.02 0.00 0.00 55.97 58.13 1s5e s LYS 81 Cb -0.32 -3.58 -0.04 0.00 -0.52 0.00 0.00 37.83 33.37 1s5e s LYS 81 CO 0.35 -0.53 0.62 0.54 -0.92 0.00 0.00 175.35 175.42 1s5e s VAL 82 N 2.40 5.09 -0.01 3.17 0.11 -0.27 -4.05 120.40 126.85 1s5e s VAL 82 Ca 0.60 1.26 -0.01 0.00 -2.93 0.00 0.00 61.98 60.90 1s5e s VAL 82 Cb -0.28 -3.96 -0.00 0.00 -1.53 0.00 0.00 36.38 30.61 1s5e s VAL 82 CO 0.24 0.26 0.20 -0.08 -3.33 0.00 0.00 175.10 172.39 1s5e h GLU 83 N 6.83 -0.02 -5.02 1.54 4.81 -1.35 -0.45 114.58 120.92 1s5e h GLU 83 Ca -0.40 0.00 -0.34 0.00 -0.13 0.00 0.00 59.36 58.49 1s5e h GLU 83 Cb 1.18 0.00 -0.20 0.00 0.63 0.00 0.00 28.75 30.37 1s5e h GLU 83 CO 0.76 -0.01 -0.75 0.15 -0.73 0.00 0.00 179.01 178.43 1s5e s LYS 84 N -1.46 0.79 -0.07 1.92 1.02 -1.15 -0.74 119.74 120.03 1s5e s LYS 84 Ca -0.00 -1.03 0.04 0.00 0.02 0.00 0.00 55.97 55.00 1s5e s LYS 84 Cb 0.00 -0.59 -0.01 0.00 -0.52 0.00 0.00 37.83 36.71 1s5e s LYS 84 CO 0.01 0.11 -0.21 -0.51 -0.92 0.00 0.00 175.35 173.83 1s5e s LEU 85 N -2.08 2.28 -0.19 3.17 1.43 -0.56 -1.33 118.68 121.41 1s5e s LEU 85 Ca 0.01 -0.44 -0.14 0.00 -1.03 0.00 0.00 54.13 52.52 1s5e s LEU 85 Cb -0.06 -1.45 -0.04 0.00 0.03 0.00 0.00 46.19 44.67 1s5e s LEU 85 CO 0.01 0.23 0.33 0.00 0.23 0.00 0.00 176.35 177.15 1s5e s VAL 87 N 0.92 1.12 -0.13 0.00 -7.23 -0.65 -0.45 120.40 113.99 1s5e s VAL 87 Ca 0.17 -1.94 -0.23 0.00 -1.81 0.00 0.00 61.98 58.17 1s5e s VAL 87 Cb -0.14 -1.71 -0.03 0.00 0.56 0.00 0.00 36.38 35.06 1s5e s VAL 87 CO 0.06 -0.68 0.70 0.26 -0.31 0.00 0.00 175.10 175.12 1s5e s TRP 88 N -3.05 3.48 -1.57 2.82 0.51 0.33 -1.44 118.94 120.02 1s5e s TRP 88 Ca 0.13 1.13 0.21 0.00 -2.12 0.00 0.00 56.10 55.46 1s5e s TRP 88 Cb 0.01 -2.83 0.70 0.00 -0.81 0.00 0.00 33.47 30.53 1s5e s TRP 88 CO 0.00 -0.06 1.60 0.27 -0.51 0.00 0.00 176.95 178.25 1s5e n ASN 89 N 4.47 4.42 -1.64 2.95 0.23 -0.26 -1.69 115.26 123.73 1s5e n ASN 89 Ca -0.00 -2.23 0.02 0.00 -0.53 0.00 0.00 54.58 51.84 1s5e n ASN 89 Cb 0.50 -0.54 0.32 0.00 -2.08 0.00 0.00 39.78 37.98 1s5e n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1s5e n ASN 90 N 1.42 4.73 -4.13 0.53 6.94 -1.26 -4.90 115.26 118.59 1s5e n ASN 90 Ca 0.26 -3.13 -0.15 0.00 -0.02 0.00 0.00 54.58 51.54 1s5e n ASN 90 Cb 0.77 -0.67 -0.11 0.00 -2.36 0.00 0.00 39.78 37.40 1s5e n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1s5e s LYS 91 N -2.91 0.72 -0.11 -3.83 -0.14 -1.26 -5.10 119.74 107.12 1s5e s LYS 91 Ca 0.51 -0.97 0.01 0.00 -1.36 0.00 0.00 55.97 54.17 1s5e s LYS 91 Cb 0.41 -0.52 0.02 0.00 -1.68 0.00 0.00 37.83 36.06 1s5e s LYS 91 CO 0.12 0.09 -0.12 0.99 -0.76 0.00 0.00 175.35 175.68 1s5e s THR 92 N -1.78 1.27 0.94 2.17 2.01 -1.26 -3.14 115.64 115.84 1s5e s THR 92 Ca -0.02 -0.48 -0.12 0.00 0.31 0.00 0.00 61.69 61.38 1s5e s THR 92 Cb -0.07 -1.20 0.16 0.00 0.01 0.00 0.00 72.50 71.40 1s5e s THR 92 CO 0.01 0.40 1.09 -2.84 -0.69 0.00 0.00 174.62 172.58 1s5e s PRO 93 N 1.23 0.88 0.26 4.92 0.02 -1.26 -5.05 135.00 135.99 1s5e s PRO 93 Ca -0.03 0.80 -0.30 0.00 0.02 0.00 0.00 61.00 61.50 1s5e s PRO 93 Cb -0.14 -1.77 -0.14 0.00 0.02 0.00 0.00 34.50 32.47 1s5e s PRO 93 CO -0.04 -2.50 1.19 0.72 -0.33 0.00 0.00 177.00 176.04 1s5e n HIS 94 N -4.06 1.66 -3.59 6.54 8.25 -1.19 -4.52 115.22 118.32 1s5e n HIS 94 Ca 0.06 0.60 -0.36 0.00 -0.26 0.00 0.00 57.72 57.77 1s5e n HIS 94 Cb 0.55 -2.34 -0.08 0.00 1.12 0.00 0.00 29.99 29.25 1s5e n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1s5e s ALA 95 N -0.59 3.62 0.11 -1.41 0.00 -0.68 -1.68 121.76 121.12 1s5e s ALA 95 Ca 0.64 -0.56 -0.31 0.00 0.00 0.00 0.00 51.96 51.74 1s5e s ALA 95 Cb -0.70 -2.34 -0.07 0.00 0.00 0.00 0.00 23.12 20.01 1s5e s ALA 95 CO 0.56 0.07 1.28 0.42 0.00 0.00 0.00 175.76 178.09 1s5e s ILE 96 N 0.53 3.61 -0.16 0.00 1.01 0.43 -0.51 121.20 126.11 1s5e s ILE 96 Ca 0.13 1.19 0.05 0.00 0.00 0.00 0.00 60.65 62.03 1s5e s ILE 96 Cb -0.12 -3.76 -0.13 0.00 0.01 0.00 0.00 42.46 38.45 1s5e s ILE 96 CO 0.02 0.11 -0.08 0.00 0.00 0.00 0.00 174.94 174.99 1s5e n ALA 97 N 3.64 1.64 -3.38 9.38 0.00 0.41 -4.83 120.51 127.37 1s5e n ALA 97 Ca 0.09 -0.81 -0.15 0.00 0.00 0.00 0.00 53.44 52.57 1s5e n ALA 97 Cb 0.44 0.05 -0.06 0.00 0.00 0.00 0.00 19.45 19.88 1s5e n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1s5e s ALA 98 N -2.34 -1.41 0.06 0.00 0.00 -0.82 -4.98 121.76 112.27 1s5e s ALA 98 Ca -0.18 0.82 0.05 0.00 0.00 0.00 0.00 51.96 52.65 1s5e s ALA 98 Cb 0.05 0.20 -0.03 0.00 0.00 0.00 0.00 23.12 23.35 1s5e s ALA 98 CO 0.46 -0.42 -0.14 -1.50 0.00 0.00 0.00 175.76 174.16 1s5e s ILE 99 N -1.83 1.08 0.02 0.00 2.07 -1.26 -1.10 121.20 120.17 1s5e s ILE 99 Ca -0.09 -1.22 0.04 0.00 -1.41 0.00 0.00 60.65 57.98 1s5e s ILE 99 Cb -0.01 -1.03 -0.02 0.00 0.13 0.00 0.00 42.46 41.53 1s5e s ILE 99 CO 0.03 -0.18 -0.13 -0.94 -1.91 0.00 0.00 174.94 171.81 1s5e s SER 100 N -1.59 1.56 -0.04 4.50 1.04 -0.44 -5.01 113.70 113.73 1s5e s SER 100 Ca -0.02 -0.38 0.03 0.00 0.48 0.00 0.00 55.95 56.06 1s5e s SER 100 Cb -0.09 -0.12 0.01 0.00 0.10 0.00 0.00 66.02 65.91 1s5e s SER 100 CO 0.02 0.07 -0.11 -0.04 0.98 0.00 0.00 173.24 174.16 1s5e s MET 101 N -0.84 1.23 0.01 4.02 -1.94 -1.26 -0.97 119.30 119.54 1s5e s MET 101 Ca 0.02 -0.35 0.02 0.00 -1.71 0.00 0.00 55.69 53.67 1s5e s MET 101 Cb -0.07 -1.10 -0.01 0.00 2.01 0.00 0.00 34.83 35.66 1s5e s MET 101 CO 0.01 0.10 -0.08 0.00 -0.01 0.00 0.00 175.02 175.04 1s5e s ALA 102 N 0.34 0.62 0.00 3.03 0.00 -1.26 -4.91 121.76 119.59 1s5e s ALA 102 Ca -0.07 -0.42 0.00 0.00 0.00 0.00 0.00 51.96 51.47 1s5e s ALA 102 Cb -0.11 -0.12 0.00 0.00 0.00 0.00 0.00 23.12 22.89 1s5e s ALA 102 CO 0.01 0.12 0.00 0.09 0.00 0.00 0.00 175.76 175.98