#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5c s PRO 2 N 0.00 3.53 0.00 -2.82 0.04 -1.26 -4.99 135.00 129.50 1s5c s PRO 2 Ca 0.00 1.15 0.23 0.00 0.04 0.00 0.00 61.00 62.42 1s5c s PRO 2 Cb 0.00 -2.07 0.06 0.00 0.04 0.00 0.00 34.50 32.53 1s5c s PRO 2 CO 0.00 -0.63 1.14 1.04 0.04 0.00 0.00 177.00 178.58 1s5c n GLN 3 N -1.82 1.33 -3.90 4.56 6.02 -1.26 -4.97 117.38 117.34 1s5c n GLN 3 Ca 0.08 -1.09 -0.09 0.00 -0.01 0.00 0.00 57.00 55.89 1s5c n GLN 3 Cb 0.53 -1.48 -0.01 0.00 1.02 0.00 0.00 30.24 30.30 1s5c n GLN 3 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1s5c s ASN 4 N -2.42 0.00 0.31 1.08 2.20 -1.26 -5.06 114.94 109.79 1s5c s ASN 4 Ca 0.20 -0.96 0.12 0.00 -0.94 0.00 0.00 52.86 51.29 1s5c s ASN 4 Cb 0.18 0.73 0.49 0.00 -2.00 0.00 0.00 41.25 40.66 1s5c s ASN 4 CO 0.54 -1.41 1.68 -0.29 -2.94 0.00 0.00 177.10 174.67 1s5c h ILE 5 N 2.06 1.31 -0.29 0.54 2.10 -1.96 -2.75 117.51 118.54 1s5c h ILE 5 Ca -0.26 -1.84 -0.07 0.00 1.08 0.00 0.00 64.86 63.78 1s5c h ILE 5 Cb 1.25 2.01 -0.01 0.00 -1.09 0.00 0.00 36.82 38.98 1s5c h ILE 5 CO 0.33 0.51 -0.08 0.74 -1.08 0.00 0.00 178.15 178.57 1s5c h THR 6 N 0.00 1.28 0.01 2.19 2.02 -1.99 -1.84 112.91 114.58 1s5c h THR 6 Ca -0.01 -1.13 -0.24 0.00 0.77 0.00 0.00 66.41 65.81 1s5c h THR 6 Cb 0.96 1.42 0.01 0.00 -1.74 0.00 0.00 68.15 68.81 1s5c h THR 6 CO 0.07 0.36 -0.98 0.44 0.37 0.00 0.00 175.52 175.77 1s5c h ASP 7 N 0.32 0.65 -0.67 4.18 3.32 -1.99 -2.67 116.42 119.56 1s5c h ASP 7 Ca 0.07 -0.53 0.01 0.00 0.02 0.00 0.00 57.03 56.61 1s5c h ASP 7 Cb 0.57 -0.20 -0.04 0.00 0.22 0.00 0.00 39.33 39.89 1s5c h ASP 7 CO 0.03 1.33 0.43 0.25 -1.72 0.00 0.00 179.24 179.56 1s5c h LEU 8 N 0.28 0.74 -1.00 1.55 6.46 -1.51 -2.77 115.31 119.05 1s5c h LEU 8 Ca -0.10 -0.01 -0.02 0.00 -0.12 0.00 0.00 57.88 57.63 1s5c h LEU 8 Cb 1.63 -0.18 -0.04 0.00 -0.73 0.00 0.00 40.66 41.34 1s5c h LEU 8 CO 0.18 0.53 0.41 0.00 -0.62 0.00 0.00 178.44 178.94 1s5c h ALA 10 N 1.33 1.00 0.00 0.00 0.00 -1.20 -2.68 119.26 117.71 1s5c h ALA 10 Ca 0.28 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 55.11 1s5c h ALA 10 Cb 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 1s5c h ALA 10 CO -0.04 0.00 -0.39 0.93 0.00 0.00 0.00 179.25 179.75 1s5c h GLU 11 N 0.00 0.00 -5.37 0.00 5.08 -1.33 -3.41 114.58 109.54 1s5c h GLU 11 Ca 0.00 0.00 -0.60 0.00 -1.00 0.00 0.00 59.36 57.76 1s5c h GLU 11 Cb 0.46 0.00 -0.11 0.00 0.50 0.00 0.00 28.75 29.59 1s5c h GLU 11 CO 0.00 0.39 -0.39 0.71 -1.00 0.00 0.00 179.01 178.72 1s5c s TYR 12 N -3.87 3.42 1.35 4.33 1.51 -1.01 -5.08 117.35 118.00 1s5c s TYR 12 Ca -0.01 0.47 -0.19 0.00 -1.01 0.00 0.00 57.07 56.33 1s5c s TYR 12 Cb 0.13 -2.28 0.35 0.00 -0.11 0.00 0.00 41.96 40.04 1s5c s TYR 12 CO 0.70 0.22 0.95 -1.58 -1.11 0.00 0.00 175.55 174.73 1s5c s HIS 13 N 0.54 0.07 -1.55 2.71 2.46 -1.26 -3.96 115.29 114.29 1s5c s HIS 13 Ca 0.13 0.84 0.00 0.00 0.47 0.00 0.00 55.06 56.50 1s5c s HIS 13 Cb -0.12 -2.91 0.00 0.00 -0.13 0.00 0.00 32.58 29.41 1s5c s HIS 13 CO 0.02 -4.72 0.00 0.27 -2.47 0.00 0.00 174.74 167.84 1s5c n ASN 14 N -5.49 -4.59 -4.34 9.88 6.94 -1.26 -4.95 115.26 111.45 1s5c n ASN 14 Ca 0.08 0.24 -0.18 0.00 -0.02 0.00 0.00 54.58 54.70 1s5c n ASN 14 Cb 0.57 -3.99 -0.10 0.00 -2.36 0.00 0.00 39.78 33.90 1s5c n ASN 14 CO 0.00 0.00 0.00 0.42 -1.03 0.00 0.00 177.26 176.65 1s5c s THR 15 N -2.61 0.97 0.19 5.53 -4.23 -1.25 -2.31 115.64 111.92 1s5c s THR 15 Ca 0.00 -2.02 -0.22 0.00 -1.18 0.00 0.00 61.69 58.27 1s5c s THR 15 Cb 0.00 -2.46 0.05 0.00 1.34 0.00 0.00 72.50 71.44 1s5c s THR 15 CO 0.00 -0.22 0.61 0.00 -0.54 0.00 0.00 174.62 174.47 1s5c s GLN 16 N -3.90 1.38 -0.18 3.99 -2.07 -0.67 -4.81 119.66 113.40 1s5c s GLN 16 Ca 0.31 -0.62 -0.07 0.00 -1.82 0.00 0.00 55.36 53.17 1s5c s GLN 16 Cb 0.07 0.58 -0.04 0.00 -1.09 0.00 0.00 33.01 32.53 1s5c s GLN 16 CO 0.10 -0.61 0.05 0.42 -1.32 0.00 0.00 175.29 173.93 1s5c s ILE 17 N -3.80 4.66 -0.10 3.63 -1.09 -1.26 -1.83 121.20 121.41 1s5c s ILE 17 Ca 0.04 -0.08 -0.02 0.00 -2.23 0.00 0.00 60.65 58.35 1s5c s ILE 17 Cb -0.02 -3.09 -0.03 0.00 -1.58 0.00 0.00 42.46 37.74 1s5c s ILE 17 CO -0.08 0.47 -0.01 -1.00 -1.23 0.00 0.00 174.94 173.09 1s5c s HIS 18 N 0.33 3.11 -0.23 3.97 3.76 -0.67 -5.00 115.29 120.56 1s5c s HIS 18 Ca 0.02 0.07 -0.03 0.00 -0.15 0.00 0.00 55.06 54.98 1s5c s HIS 18 Cb -0.13 -1.83 0.01 0.00 1.11 0.00 0.00 32.58 31.75 1s5c s HIS 18 CO 0.01 0.34 -0.07 -0.08 -0.85 0.00 0.00 174.74 174.09 1s5c s THR 19 N -0.57 3.04 -0.24 1.30 -1.32 -1.26 -1.59 115.64 114.99 1s5c s THR 19 Ca 0.09 -0.74 -0.04 0.00 -1.21 0.00 0.00 61.69 59.80 1s5c s THR 19 Cb -0.12 -2.43 -0.17 0.00 -1.51 0.00 0.00 72.50 68.27 1s5c s THR 19 CO 0.02 0.36 -0.16 0.18 -2.21 0.00 0.00 174.62 172.81 1s5c n LEU 20 N 4.73 2.67 -4.03 9.08 7.99 -0.15 -5.00 117.00 132.29 1s5c n LEU 20 Ca -0.18 0.03 -0.45 0.00 -0.01 0.00 0.00 56.01 55.41 1s5c n LEU 20 Cb 0.49 -0.92 0.02 0.00 -0.11 0.00 0.00 43.42 42.90 1s5c n LEU 20 CO 0.28 0.83 -0.16 0.59 -1.51 0.00 0.00 177.39 177.41 1s5c n ASN 21 N -3.55 -4.30 -3.60 -1.43 3.02 -0.56 -4.95 115.26 99.89 1s5c n ASN 21 Ca -0.45 -1.26 -0.10 0.00 -0.03 0.00 0.00 54.58 52.74 1s5c n ASN 21 Cb 0.96 -1.82 -0.06 0.00 -0.61 0.00 0.00 39.78 38.26 1s5c n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1s5c s ASP 22 N -3.49 -0.40 1.00 6.41 2.15 -1.04 -4.94 116.67 116.36 1s5c s ASP 22 Ca 0.47 0.60 -0.12 0.00 0.43 0.00 0.00 52.55 53.93 1s5c s ASP 22 Cb -0.25 0.55 0.19 0.00 -0.30 0.00 0.00 42.92 43.11 1s5c s ASP 22 CO 0.96 -0.26 1.08 -1.59 -0.17 0.00 0.00 175.17 175.20 1s5c s LYS 23 N -0.51 0.43 0.07 4.34 -2.85 -1.26 -1.63 119.74 118.32 1s5c s LYS 23 Ca 0.00 0.70 -0.28 0.00 -1.00 0.00 0.00 55.97 55.39 1s5c s LYS 23 Cb -0.02 -1.72 -0.05 0.00 -2.06 0.00 0.00 37.83 33.97 1s5c s LYS 23 CO -0.02 -2.78 0.90 0.42 0.10 0.00 0.00 175.35 173.98 1s5c s ILE 24 N -2.85 4.64 -0.01 3.79 1.01 -1.26 -4.73 121.20 121.79 1s5c s ILE 24 Ca 0.65 1.93 -0.02 0.00 0.00 0.00 0.00 60.65 63.20 1s5c s ILE 24 Cb -0.20 -4.26 -0.27 0.00 0.01 0.00 0.00 42.46 37.74 1s5c s ILE 24 CO 0.59 0.30 0.81 0.15 0.00 0.00 0.00 174.94 176.79 1s5c h PHE 25 N 5.85 0.43 -3.26 3.97 3.57 -1.70 -3.47 116.94 122.32 1s5c h PHE 25 Ca -0.43 -0.32 -0.17 0.00 3.53 0.00 0.00 57.97 60.59 1s5c h PHE 25 Cb 1.21 -0.02 -0.25 0.00 2.79 0.00 0.00 35.95 39.68 1s5c h PHE 25 CO 0.65 1.39 -0.47 -1.54 -2.23 0.00 0.00 178.31 176.12 1s5c s SER 26 N -6.94 -0.18 -0.09 0.41 1.04 -1.25 -4.98 113.70 101.72 1s5c s SER 26 Ca -0.10 0.31 0.03 0.00 0.48 0.00 0.00 55.95 56.67 1s5c s SER 26 Cb 0.07 0.39 -0.01 0.00 0.10 0.00 0.00 66.02 66.56 1s5c s SER 26 CO 0.85 -0.14 -0.18 -0.47 0.98 0.00 0.00 173.24 174.28 1s5c s TYR 27 N -0.19 2.65 0.04 5.02 5.04 -1.26 -2.07 117.35 126.57 1s5c s TYR 27 Ca -0.03 -0.66 0.04 0.00 -2.44 0.00 0.00 57.07 53.98 1s5c s TYR 27 Cb -0.03 -1.72 -0.02 0.00 0.35 0.00 0.00 41.96 40.54 1s5c s TYR 27 CO 0.01 -0.19 -0.13 0.99 -1.34 0.00 0.00 175.55 174.89 1s5c s THR 28 N 0.04 1.01 -0.15 4.34 2.01 0.15 -4.97 115.64 118.07 1s5c s THR 28 Ca -0.07 -0.94 -0.09 0.00 0.31 0.00 0.00 61.69 60.89 1s5c s THR 28 Cb -0.15 -0.92 0.05 0.00 0.01 0.00 0.00 72.50 71.49 1s5c s THR 28 CO 0.05 -0.02 0.36 -0.70 -0.69 0.00 0.00 174.62 173.62 1s5c s GLU 29 N -1.09 0.36 -0.06 4.92 2.12 -1.26 -0.46 118.70 123.23 1s5c s GLU 29 Ca 0.01 0.66 0.03 0.00 0.36 0.00 0.00 54.97 56.03 1s5c s GLU 29 Cb -0.08 0.01 0.00 0.00 0.26 0.00 0.00 34.13 34.33 1s5c s GLU 29 CO 0.01 -0.13 -0.15 0.45 -0.54 0.00 0.00 175.26 174.90 1s5c s SER 30 N 1.06 1.98 0.00 -1.70 0.15 -0.58 -4.98 113.70 109.63 1s5c s SER 30 Ca -0.07 -0.33 0.17 0.00 0.70 0.00 0.00 55.95 56.41 1s5c s SER 30 Cb -0.07 -0.73 0.24 0.00 -1.71 0.00 0.00 66.02 63.74 1s5c s SER 30 CO -0.08 0.09 1.14 0.00 1.20 0.00 0.00 173.24 175.59 1s5c n LEU 31 N 3.47 2.72 -4.76 3.45 -0.00 -1.26 -2.66 117.00 117.95 1s5c n LEU 31 Ca -0.20 -1.32 -0.41 0.00 -0.00 0.00 0.00 56.01 54.08 1s5c n LEU 31 Cb 0.53 -0.11 -0.01 0.00 -0.00 0.00 0.00 43.42 43.82 1s5c n LEU 31 CO 0.25 0.56 1.16 0.00 -0.00 0.00 0.00 177.39 179.36 1s5c s ALA 32 N -1.27 3.65 0.28 1.47 0.00 -1.26 -4.83 121.76 119.80 1s5c s ALA 32 Ca 0.24 1.50 -0.30 0.00 0.00 0.00 0.00 51.96 53.40 1s5c s ALA 32 Cb 0.15 -3.60 -0.12 0.00 0.00 0.00 0.00 23.12 19.55 1s5c s ALA 32 CO 0.22 -0.93 1.60 0.41 0.00 0.00 0.00 175.76 177.07 1s5c n GLY 33 N 1.52 1.34 3.01 0.00 0.00 -1.26 -1.62 105.19 108.18 1s5c n GLY 33 Ca 0.05 0.48 0.00 0.00 0.00 0.00 0.00 46.02 46.55 1s5c n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s5c n LYS 34 N 2.37 -0.40 -2.64 1.61 4.01 -1.26 -4.84 118.16 117.01 1s5c n LYS 34 Ca 0.10 0.10 -0.10 0.00 -0.51 0.00 0.00 58.31 57.90 1s5c n LYS 34 Cb 0.36 -3.62 0.03 0.00 -0.51 0.00 0.00 35.03 31.29 1s5c n LYS 34 CO 0.00 0.00 0.00 0.54 -1.11 0.00 0.00 177.40 176.83 1s5c n ARG 35 N -1.65 1.79 -2.37 1.97 5.12 -0.64 -5.00 116.66 115.89 1s5c n ARG 35 Ca 0.00 -3.56 -0.36 0.00 -1.93 0.00 0.00 57.85 52.01 1s5c n ARG 35 Cb 0.10 -1.56 -0.04 0.00 -1.16 0.00 0.00 32.46 29.80 1s5c n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1s5c s GLU 36 N -3.42 3.19 0.32 5.56 8.01 -1.19 -4.42 118.70 126.75 1s5c s GLU 36 Ca 0.31 -0.76 -0.06 0.00 0.01 0.00 0.00 54.97 54.47 1s5c s GLU 36 Cb 0.41 -5.19 0.00 0.00 -4.31 0.00 0.00 34.13 25.04 1s5c s GLU 36 CO -0.01 -2.64 0.49 0.00 0.01 0.00 0.00 175.26 173.11 1s5c s MET 37 N 5.77 1.82 0.15 1.61 0.23 -1.09 -4.18 119.30 123.61 1s5c s MET 37 Ca 0.55 -1.59 0.08 0.00 -1.03 0.00 0.00 55.69 53.70 1s5c s MET 37 Cb -0.03 0.46 -0.04 0.00 -1.53 0.00 0.00 34.83 33.69 1s5c s MET 37 CO -0.05 -0.76 -0.18 0.00 -2.03 0.00 0.00 175.02 171.99 1s5c s ALA 38 N -3.28 1.91 -0.02 3.16 0.00 -1.24 -1.52 121.76 120.77 1s5c s ALA 38 Ca 0.27 -1.42 0.02 0.00 0.00 0.00 0.00 51.96 50.83 1s5c s ALA 38 Cb -0.01 -0.19 0.00 0.00 0.00 0.00 0.00 23.12 22.93 1s5c s ALA 38 CO 0.16 0.25 -0.06 0.42 0.00 0.00 0.00 175.76 176.53 1s5c s ILE 39 N -1.88 0.53 0.27 0.00 1.01 0.39 -1.73 121.20 119.79 1s5c s ILE 39 Ca 0.13 -0.23 0.11 0.00 0.00 0.00 0.00 60.65 60.67 1s5c s ILE 39 Cb -0.06 -0.49 -0.05 0.00 0.01 0.00 0.00 42.46 41.87 1s5c s ILE 39 CO 0.06 0.18 -0.18 0.27 0.00 0.00 0.00 174.94 175.26 1s5c s ILE 40 N 0.23 2.32 0.37 2.92 -4.36 -0.34 0.34 121.20 122.68 1s5c s ILE 40 Ca -0.03 -2.36 0.04 0.00 -0.26 0.00 0.00 60.65 58.04 1s5c s ILE 40 Cb -0.07 -2.27 -0.03 0.00 1.25 0.00 0.00 42.46 41.33 1s5c s ILE 40 CO -0.00 -0.42 0.15 0.42 0.24 0.00 0.00 174.94 175.33 1s5c s THR 41 N -2.61 0.48 0.35 8.37 -4.23 -0.88 -1.96 115.64 115.16 1s5c s THR 41 Ca 0.29 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 58.84 1s5c s THR 41 Cb -0.04 -2.44 -0.03 0.00 1.34 0.00 0.00 72.50 71.33 1s5c s THR 41 CO 0.14 0.00 0.18 -0.36 -0.54 0.00 0.00 174.62 174.03 1s5c s PHE 42 N -3.35 1.70 0.14 3.99 0.40 -0.95 -1.96 117.98 117.96 1s5c s PHE 42 Ca 0.30 -1.41 -0.18 0.00 -0.60 0.00 0.00 56.93 55.04 1s5c s PHE 42 Cb 0.04 -0.93 -0.00 0.00 0.51 0.00 0.00 43.02 42.64 1s5c s PHE 42 CO 0.17 -0.53 1.78 0.87 0.70 0.00 0.00 175.22 178.21 1s5c h LYS 43 N 2.05 0.33 0.00 0.44 1.57 -1.92 -2.79 116.57 116.24 1s5c h LYS 43 Ca -0.32 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.44 1s5c h LYS 43 Cb 1.25 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 33.49 1s5c h LYS 43 CO 0.50 0.22 0.00 0.27 -0.57 0.00 0.00 179.45 179.87 1s5c n ASN 44 N -4.94 0.00 0.00 0.86 0.23 -1.26 -4.82 115.26 105.33 1s5c n ASN 44 Ca -0.01 -0.60 0.00 0.00 -0.53 0.00 0.00 54.58 53.45 1s5c n ASN 44 Cb 0.06 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 37.76 1s5c n ASN 44 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1s5c n GLY 45 N -0.16 0.84 3.72 4.83 0.00 -1.05 -5.04 105.19 108.34 1s5c n GLY 45 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 1s5c n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5c s ALA 46 N -2.52 3.41 -0.04 4.61 0.00 -1.26 -4.76 121.76 121.20 1s5c s ALA 46 Ca 0.00 0.89 0.06 0.00 0.00 0.00 0.00 51.96 52.91 1s5c s ALA 46 Cb 0.00 -3.43 -0.01 0.00 0.00 0.00 0.00 23.12 19.68 1s5c s ALA 46 CO 0.00 -0.40 -0.23 0.99 0.00 0.00 0.00 175.76 176.13 1s5c s THR 47 N 0.55 1.85 -0.02 0.00 2.01 -1.26 -2.23 115.64 116.54 1s5c s THR 47 Ca 0.56 -0.96 -0.01 0.00 0.31 0.00 0.00 61.69 61.58 1s5c s THR 47 Cb -0.31 -1.56 0.01 0.00 0.01 0.00 0.00 72.50 70.65 1s5c s THR 47 CO 0.32 0.52 0.04 -0.36 -0.69 0.00 0.00 174.62 174.46 1s5c s PHE 48 N -0.21 -0.04 0.20 4.92 0.08 -0.83 -3.99 117.98 118.10 1s5c s PHE 48 Ca -0.00 0.12 0.05 0.00 0.12 0.00 0.00 56.93 57.22 1s5c s PHE 48 Cb -0.12 -0.00 -0.04 0.00 -0.57 0.00 0.00 43.02 42.29 1s5c s PHE 48 CO 0.02 -0.03 0.18 1.14 -0.10 0.00 0.00 175.22 176.43 1s5c s GLN 49 N 0.12 2.99 -0.23 0.44 -2.07 -0.74 -1.20 119.66 118.98 1s5c s GLN 49 Ca -0.01 -0.90 -0.10 0.00 -1.82 0.00 0.00 55.36 52.53 1s5c s GLN 49 Cb -0.01 -2.66 -0.05 0.00 -1.09 0.00 0.00 33.01 29.20 1s5c s GLN 49 CO -0.00 0.46 0.14 0.08 -1.32 0.00 0.00 175.29 174.64 1s5c s VAL 50 N -1.89 5.23 0.63 3.63 1.01 -0.70 -1.07 120.40 127.23 1s5c s VAL 50 Ca 0.32 0.13 -0.18 0.00 0.00 0.00 0.00 61.98 62.25 1s5c s VAL 50 Cb -0.09 -3.42 -0.02 0.00 0.00 0.00 0.00 36.38 32.85 1s5c s VAL 50 CO 0.25 0.38 1.26 -1.61 0.00 0.00 0.00 175.10 175.37 1s5c s GLU 51 N 0.88 2.69 0.21 2.72 2.02 -1.26 -3.64 118.70 122.31 1s5c s GLU 51 Ca 0.07 1.97 -0.31 0.00 0.02 0.00 0.00 54.97 56.72 1s5c s GLU 51 Cb -0.13 -1.87 -0.10 0.00 0.10 0.00 0.00 34.13 32.12 1s5c s GLU 51 CO 0.03 -1.47 1.52 0.08 0.02 0.00 0.00 175.26 175.44 1s5c s VAL 52 N -1.49 2.59 -0.56 2.63 1.01 -1.26 -4.87 120.40 118.45 1s5c s VAL 52 Ca 0.80 0.46 -0.31 0.00 0.00 0.00 0.00 61.98 62.93 1s5c s VAL 52 Cb -0.35 -3.29 -0.13 0.00 0.00 0.00 0.00 36.38 32.61 1s5c s VAL 52 CO 0.37 0.05 2.40 -2.65 0.00 0.00 0.00 175.10 175.27 1s5c n PRO 53 N 3.13 0.78 0.00 2.72 -0.02 -1.26 -4.86 135.00 135.48 1s5c n PRO 53 Ca 0.10 0.12 0.00 0.00 -2.02 0.00 0.00 63.50 61.70 1s5c n PRO 53 Cb 0.39 -2.52 0.00 0.00 -0.02 0.00 0.00 33.50 31.35 1s5c n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s5c n GLY 54 N 6.37 3.50 0.13 -1.23 0.00 -1.26 -5.09 105.19 107.61 1s5c n GLY 54 Ca 0.46 -0.84 -0.22 0.00 0.00 0.00 0.00 46.02 45.43 1s5c n GLY 54 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1s5c h SER 55 N 0.00 0.31 -0.06 1.61 0.87 -2.01 -3.39 113.55 110.88 1s5c h SER 55 Ca 0.00 -0.82 0.00 0.00 -1.23 0.00 0.00 61.79 59.74 1s5c h SER 55 Cb 0.00 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 61.86 1s5c h SER 55 CO 0.00 1.71 0.00 1.67 -0.53 0.00 0.00 176.83 179.68 1s5c n GLN 56 N -3.84 1.38 -4.24 2.24 -0.06 -1.26 -4.81 117.38 106.79 1s5c n GLN 56 Ca -0.30 -0.31 -0.31 0.00 -2.00 0.00 0.00 57.00 54.09 1s5c n GLN 56 Cb 0.92 -1.57 -0.09 0.00 -4.06 0.00 0.00 30.24 25.44 1s5c n GLN 56 CO 0.00 0.00 0.00 -1.01 -0.20 0.00 0.00 177.06 175.85 1s5c s HIS 57 N -1.19 2.90 0.00 3.69 4.02 -1.26 -5.14 115.29 118.31 1s5c s HIS 57 Ca 0.05 -0.06 0.00 0.00 1.02 0.00 0.00 55.06 56.08 1s5c s HIS 57 Cb 0.04 -1.53 0.00 0.00 -1.02 0.00 0.00 32.58 30.07 1s5c s HIS 57 CO 0.02 0.44 0.00 -0.89 1.02 0.00 0.00 174.74 175.32 1s5c n ILE 58 N 0.89 0.00 -0.06 0.60 5.41 -1.26 -4.99 119.36 119.95 1s5c n ILE 58 Ca -0.13 0.00 -0.12 0.00 1.00 0.00 0.00 62.75 63.50 1s5c n ILE 58 Cb 0.52 0.00 -0.05 0.00 -0.71 0.00 0.00 39.64 39.40 1s5c n ILE 58 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 1s5c n ASP 59 N 0.00 1.43 0.00 4.38 2.03 -1.26 -4.58 116.55 118.54 1s5c n ASP 59 Ca 0.00 0.10 0.13 0.00 0.52 0.00 0.00 54.79 55.54 1s5c n ASP 59 Cb 0.00 -0.33 0.60 0.00 -0.72 0.00 0.00 41.12 40.67 1s5c n ASP 59 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 1s5c n SER 60 N -3.40 0.00 0.19 1.67 3.41 -1.26 -2.40 113.62 111.83 1s5c n SER 60 Ca -0.24 0.37 0.09 0.00 -0.26 0.00 0.00 58.87 58.82 1s5c n SER 60 Cb 0.69 -0.45 0.11 0.00 -0.26 0.00 0.00 64.21 64.30 1s5c n SER 60 CO 0.00 0.00 0.00 -0.61 -0.16 0.00 0.00 175.04 174.27 1s5c h GLN 61 N 0.00 0.00 -0.32 4.33 4.15 -1.96 -3.24 115.11 118.07 1s5c h GLN 61 Ca 0.00 0.00 -0.13 0.00 0.77 0.00 0.00 58.65 59.29 1s5c h GLN 61 Cb 0.42 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.10 1s5c h GLN 61 CO 0.00 0.16 -0.34 0.87 -1.93 0.00 0.00 178.83 177.59 1s5c h LYS 62 N 0.00 0.71 -0.18 1.69 6.56 -1.72 -2.73 116.57 120.89 1s5c h LYS 62 Ca -0.00 -0.34 -0.16 0.00 -1.06 0.00 0.00 60.65 59.08 1s5c h LYS 62 Cb 1.13 -0.01 -0.01 0.00 -0.57 0.00 0.00 32.23 32.78 1s5c h LYS 62 CO 0.02 0.95 -0.56 0.87 -2.06 0.00 0.00 179.45 178.66 1s5c h LYS 63 N 0.60 0.57 0.00 3.15 6.56 -1.67 -3.21 116.57 122.57 1s5c h LYS 63 Ca 0.06 -0.37 -0.09 0.00 -1.06 0.00 0.00 60.65 59.20 1s5c h LYS 63 Cb 0.86 0.05 -0.01 0.00 -0.57 0.00 0.00 32.23 32.56 1s5c h LYS 63 CO 0.08 0.98 -0.41 0.00 -2.06 0.00 0.00 179.45 178.04 1s5c h ALA 64 N 0.94 0.93 -0.63 3.86 0.00 -1.57 -2.19 119.26 120.59 1s5c h ALA 64 Ca 0.01 -0.37 -0.07 0.00 0.00 0.00 0.00 54.91 54.47 1s5c h ALA 64 Cb 1.11 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 1s5c h ALA 64 CO 0.11 0.51 0.10 0.82 0.00 0.00 0.00 179.25 180.79 1s5c h ILE 65 N 0.00 1.26 -0.34 0.00 2.04 -1.52 -1.00 117.51 117.95 1s5c h ILE 65 Ca -0.00 -1.01 -0.07 0.00 1.00 0.00 0.00 64.86 64.77 1s5c h ILE 65 Cb 0.99 0.69 -0.01 0.00 -0.74 0.00 0.00 36.82 37.76 1s5c h ILE 65 CO 0.05 0.38 -0.05 -0.33 0.00 0.00 0.00 178.15 178.20 1s5c h GLU 66 N 0.96 0.64 -0.13 2.37 4.39 -1.51 -2.55 114.58 118.74 1s5c h GLU 66 Ca 0.19 -0.23 -0.03 0.00 0.34 0.00 0.00 59.36 59.63 1s5c h GLU 66 Cb 0.43 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.03 1s5c h GLU 66 CO 0.01 0.79 -0.07 -0.09 -1.16 0.00 0.00 179.01 178.48 1s5c h ARG 67 N 0.43 0.20 -0.25 2.33 2.43 -1.32 -2.16 114.38 116.05 1s5c h ARG 67 Ca 0.09 -0.04 -0.17 0.00 -0.81 0.00 0.00 59.98 59.05 1s5c h ARG 67 Cb 0.53 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.05 1s5c h ARG 67 CO 0.03 0.29 -0.52 1.98 -1.51 0.00 0.00 179.97 180.23 1s5c h MET 68 N 0.20 0.80 -0.30 0.20 4.05 -0.97 -1.52 114.93 117.39 1s5c h MET 68 Ca 0.04 -0.52 -0.04 0.00 -0.28 0.00 0.00 59.70 58.90 1s5c h MET 68 Cb 0.26 0.07 -0.02 0.00 -0.80 0.00 0.00 31.60 31.11 1s5c h MET 68 CO 0.01 1.15 0.01 0.87 0.23 0.00 0.00 176.91 179.19 1s5c h LYS 69 N 0.55 0.45 -0.21 0.39 1.57 -1.28 -1.54 116.57 116.50 1s5c h LYS 69 Ca 0.01 -0.08 0.02 0.00 -1.87 0.00 0.00 60.65 58.72 1s5c h LYS 69 Cb 1.13 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 33.35 1s5c h LYS 69 CO 0.12 0.47 0.07 -0.44 -0.57 0.00 0.00 179.45 179.10 1s5c h ASP 70 N 0.44 0.08 -0.53 0.86 3.32 -1.11 -2.77 116.42 116.71 1s5c h ASP 70 Ca 0.10 0.02 -0.02 0.00 0.02 0.00 0.00 57.03 57.15 1s5c h ASP 70 Cb 0.27 0.01 -0.02 0.00 0.22 0.00 0.00 39.33 39.80 1s5c h ASP 70 CO 0.01 0.08 0.27 0.74 -1.72 0.00 0.00 179.24 178.61 1s5c h THR 71 N 0.17 1.19 -0.04 0.35 2.02 -0.64 -2.54 112.91 113.42 1s5c h THR 71 Ca 0.09 -0.52 -0.16 0.00 0.77 0.00 0.00 66.41 66.60 1s5c h THR 71 Cb 0.06 0.57 -0.01 0.00 -1.74 0.00 0.00 68.15 67.02 1s5c h THR 71 CO -0.09 0.21 -0.68 -0.07 0.37 0.00 0.00 175.52 175.26 1s5c h LEU 72 N 0.70 0.22 0.02 2.58 3.38 -1.32 -1.28 115.31 119.61 1s5c h LEU 72 Ca 0.18 -0.14 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 1s5c h LEU 72 Cb 0.09 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 40.78 1s5c h LEU 72 CO -0.03 0.83 -0.01 -0.09 0.09 0.00 0.00 178.44 179.24 1s5c h ARG 73 N 0.13 -0.02 -0.02 1.13 2.43 -1.29 -1.07 114.38 115.66 1s5c h ARG 73 Ca -0.02 0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 59.05 1s5c h ARG 73 Cb 1.21 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.75 1s5c h ARG 73 CO 0.10 0.41 -0.46 0.97 -1.51 0.00 0.00 179.97 179.48 1s5c h ILE 74 N -0.47 1.34 -0.53 1.20 6.09 -1.50 -2.56 117.51 121.08 1s5c h ILE 74 Ca -0.00 -1.61 -0.07 0.00 -1.37 0.00 0.00 64.86 61.81 1s5c h ILE 74 Cb 0.45 1.84 -0.02 0.00 0.47 0.00 0.00 36.82 39.56 1s5c h ILE 74 CO 0.00 0.46 0.05 0.00 -3.07 0.00 0.00 178.15 175.60 1s5c h ALA 75 N 1.49 0.71 -0.77 0.18 0.00 -1.19 -2.09 119.26 117.59 1s5c h ALA 75 Ca -0.00 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 1s5c h ALA 75 Cb 0.84 -0.20 -0.04 0.00 0.00 0.00 0.00 17.79 18.39 1s5c h ALA 75 CO 0.06 0.48 0.48 -0.92 0.00 0.00 0.00 179.25 179.35 1s5c h TYR 76 N 0.78 1.00 0.00 0.00 3.20 -0.98 -1.48 116.97 119.49 1s5c h TYR 76 Ca 0.16 0.00 -0.04 0.00 3.14 0.00 0.00 58.73 62.00 1s5c h TYR 76 Cb 0.45 -0.33 -0.01 0.00 1.54 0.00 0.00 36.73 38.39 1s5c h TYR 76 CO 0.03 0.66 -0.44 -0.07 -1.64 0.00 0.00 178.16 176.71 1s5c h LEU 77 N 1.05 0.00 -0.64 2.82 3.38 -1.33 -3.05 115.31 117.55 1s5c h LEU 77 Ca 0.28 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.25 1s5c h LEU 77 Cb -0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.69 1s5c h LEU 77 CO -0.05 0.15 -0.26 0.35 0.09 0.00 0.00 178.44 178.72 1s5c n THR 78 N -3.02 0.00 -3.67 0.22 -2.24 -0.80 -4.96 114.28 99.81 1s5c n THR 78 Ca 0.02 -0.16 -0.24 0.00 -2.27 0.00 0.00 64.05 61.40 1s5c n THR 78 Cb 0.60 0.54 0.06 0.00 -2.10 0.00 0.00 70.33 69.43 1s5c n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1s5c n GLU 79 N -0.44 -6.39 -2.34 -0.78 1.02 -0.92 -4.93 120.64 105.85 1s5c n GLU 79 Ca 0.12 0.73 -0.42 0.00 -0.02 0.00 0.00 57.16 57.57 1s5c n GLU 79 Cb 0.37 -5.63 -0.03 0.00 -0.02 0.00 0.00 31.44 26.13 1s5c n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1s5c s ALA 80 N -3.40 3.46 -0.24 0.62 0.00 -0.60 -4.80 121.76 116.81 1s5c s ALA 80 Ca 0.36 0.91 -0.28 0.00 0.00 0.00 0.00 51.96 52.94 1s5c s ALA 80 Cb -0.17 -3.48 -0.04 0.00 0.00 0.00 0.00 23.12 19.43 1s5c s ALA 80 CO 0.77 -0.53 1.94 0.21 0.00 0.00 0.00 175.76 178.15 1s5c s LYS 81 N 1.23 3.41 -0.27 0.00 2.20 -1.26 -4.09 119.74 120.95 1s5c s LYS 81 Ca 0.60 1.80 -0.27 0.00 -0.36 0.00 0.00 55.97 57.74 1s5c s LYS 81 Cb -0.31 -4.23 0.01 0.00 -1.51 0.00 0.00 37.83 31.78 1s5c s LYS 81 CO 0.29 -1.77 0.97 0.08 -0.36 0.00 0.00 175.35 174.56 1s5c s VAL 82 N 6.90 4.67 -0.01 4.02 1.01 -0.65 -3.78 120.40 132.57 1s5c s VAL 82 Ca 0.87 1.71 -0.05 0.00 0.00 0.00 0.00 61.98 64.51 1s5c s VAL 82 Cb -0.29 -4.28 -0.03 0.00 0.00 0.00 0.00 36.38 31.78 1s5c s VAL 82 CO 0.34 -0.27 0.48 -0.08 0.00 0.00 0.00 175.10 175.57 1s5c h GLU 83 N 7.81 -0.18 -4.65 2.72 4.81 -1.53 -1.41 114.58 122.14 1s5c h GLU 83 Ca -0.21 0.01 -0.27 0.00 -0.13 0.00 0.00 59.36 58.76 1s5c h GLU 83 Cb 1.07 0.04 -0.20 0.00 0.63 0.00 0.00 28.75 30.30 1s5c h GLU 83 CO 0.96 -0.12 -0.73 0.15 -0.73 0.00 0.00 179.01 178.54 1s5c s LYS 84 N -2.33 0.63 -0.12 1.92 1.02 -1.13 -0.98 119.74 118.76 1s5c s LYS 84 Ca -0.03 -0.92 0.03 0.00 0.02 0.00 0.00 55.97 55.07 1s5c s LYS 84 Cb 0.00 -0.32 0.01 0.00 -0.52 0.00 0.00 37.83 37.00 1s5c s LYS 84 CO 0.08 0.04 -0.22 -0.51 -0.92 0.00 0.00 175.35 173.82 1s5c s LEU 85 N -1.97 2.07 -0.17 3.17 1.43 -0.62 -1.20 118.68 121.39 1s5c s LEU 85 Ca -0.04 -0.56 -0.19 0.00 -1.03 0.00 0.00 54.13 52.31 1s5c s LEU 85 Cb -0.06 -1.39 -0.04 0.00 0.03 0.00 0.00 46.19 44.73 1s5c s LEU 85 CO -0.01 0.12 0.51 0.00 0.23 0.00 0.00 176.35 177.20 1s5c s VAL 87 N 1.30 0.48 -0.46 0.00 -7.23 -0.76 -0.65 120.40 113.08 1s5c s VAL 87 Ca 0.25 -0.55 -0.27 0.00 -1.81 0.00 0.00 61.98 59.60 1s5c s VAL 87 Cb -0.15 -0.46 -0.02 0.00 0.56 0.00 0.00 36.38 36.30 1s5c s VAL 87 CO 0.10 -0.06 1.86 0.26 -0.31 0.00 0.00 175.10 176.95 1s5c s TRP 88 N -0.59 1.70 -2.07 2.82 0.51 0.64 -1.68 118.94 120.27 1s5c s TRP 88 Ca -0.02 0.76 0.21 0.00 -2.12 0.00 0.00 56.10 54.93 1s5c s TRP 88 Cb -0.05 -4.07 1.14 0.00 -0.81 0.00 0.00 33.47 29.68 1s5c s TRP 88 CO 0.00 -2.64 1.75 0.27 -0.51 0.00 0.00 176.95 175.81 1s5c n ASN 89 N 11.69 0.35 -0.83 2.95 0.23 -0.98 -2.89 115.26 125.77 1s5c n ASN 89 Ca 0.23 -1.42 0.10 0.00 -0.53 0.00 0.00 54.58 52.96 1s5c n ASN 89 Cb 0.50 -0.02 0.09 0.00 -2.08 0.00 0.00 39.78 38.27 1s5c n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1s5c n ASN 90 N -0.59 2.74 -4.84 0.53 6.94 -1.26 -4.93 115.26 113.86 1s5c n ASN 90 Ca 0.16 -1.86 -0.29 0.00 -0.02 0.00 0.00 54.58 52.57 1s5c n ASN 90 Cb 0.13 -0.01 -0.05 0.00 -2.36 0.00 0.00 39.78 37.49 1s5c n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1s5c s LYS 91 N -1.70 3.11 -0.26 -3.83 -0.14 -1.18 -5.09 119.74 110.65 1s5c s LYS 91 Ca 0.25 -0.66 0.01 0.00 -1.36 0.00 0.00 55.97 54.21 1s5c s LYS 91 Cb 0.17 -2.82 0.07 0.00 -1.68 0.00 0.00 37.83 33.57 1s5c s LYS 91 CO 0.26 0.55 -0.02 0.99 -0.76 0.00 0.00 175.35 176.37 1s5c s THR 92 N -1.56 1.54 0.92 2.17 2.01 -1.26 -2.48 115.64 116.98 1s5c s THR 92 Ca 0.32 -1.40 -0.13 0.00 0.31 0.00 0.00 61.69 60.79 1s5c s THR 92 Cb -0.12 -1.90 0.14 0.00 0.01 0.00 0.00 72.50 70.64 1s5c s THR 92 CO 0.25 -0.25 1.16 -2.16 -0.69 0.00 0.00 174.62 172.93 1s5c s PRO 93 N 1.36 1.10 0.33 4.92 0.04 -1.26 -5.08 135.00 136.40 1s5c s PRO 93 Ca -0.01 0.18 -0.29 0.00 0.04 0.00 0.00 61.00 60.92 1s5c s PRO 93 Cb -0.19 -1.84 -0.10 0.00 0.04 0.00 0.00 34.50 32.41 1s5c s PRO 93 CO -0.09 -2.21 1.34 -1.01 0.04 0.00 0.00 177.00 175.07 1s5c s HIS 94 N -3.36 2.99 -0.04 0.56 3.76 -1.03 -4.50 115.29 113.65 1s5c s HIS 94 Ca 0.65 1.35 -0.06 0.00 -0.15 0.00 0.00 55.06 56.85 1s5c s HIS 94 Cb -0.13 -3.74 -0.04 0.00 1.11 0.00 0.00 32.58 29.78 1s5c s HIS 94 CO 0.53 -2.07 0.20 0.00 -0.85 0.00 0.00 174.74 172.55 1s5c s ALA 95 N -1.04 3.89 -0.25 -1.40 0.00 -1.14 -1.80 121.76 120.02 1s5c s ALA 95 Ca 0.50 -0.65 -0.29 0.00 0.00 0.00 0.00 51.96 51.52 1s5c s ALA 95 Cb -0.41 -1.98 0.01 0.00 0.00 0.00 0.00 23.12 20.74 1s5c s ALA 95 CO 0.53 0.67 1.05 0.42 0.00 0.00 0.00 175.76 178.43 1s5c s ILE 96 N -1.20 4.63 -0.08 0.00 1.01 -0.23 -0.26 121.20 125.07 1s5c s ILE 96 Ca 0.23 1.95 0.14 0.00 0.00 0.00 0.00 60.65 62.97 1s5c s ILE 96 Cb -0.13 -4.34 -0.21 0.00 0.01 0.00 0.00 42.46 37.80 1s5c s ILE 96 CO 0.13 -0.26 0.66 0.00 0.00 0.00 0.00 174.94 175.46 1s5c n ALA 97 N 6.47 1.63 -3.50 9.38 0.00 0.18 -4.85 120.51 129.82 1s5c n ALA 97 Ca 0.12 -0.75 -0.10 0.00 0.00 0.00 0.00 53.44 52.71 1s5c n ALA 97 Cb 0.46 -0.82 -0.02 0.00 0.00 0.00 0.00 19.45 19.07 1s5c n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1s5c s ALA 98 N -2.69 -1.66 0.03 0.00 0.00 -0.45 -4.97 121.76 112.02 1s5c s ALA 98 Ca -0.05 0.61 0.02 0.00 0.00 0.00 0.00 51.96 52.55 1s5c s ALA 98 Cb 0.08 0.70 -0.02 0.00 0.00 0.00 0.00 23.12 23.88 1s5c s ALA 98 CO 0.82 -0.77 -0.08 -1.50 0.00 0.00 0.00 175.76 174.23 1s5c s ILE 99 N -3.51 0.55 0.05 0.00 2.07 -1.26 -1.64 121.20 117.47 1s5c s ILE 99 Ca 0.04 -0.90 0.05 0.00 -1.41 0.00 0.00 60.65 58.43 1s5c s ILE 99 Cb -0.01 -0.58 -0.03 0.00 0.13 0.00 0.00 42.46 41.97 1s5c s ILE 99 CO -0.09 -0.25 -0.14 -0.94 -1.91 0.00 0.00 174.94 171.60 1s5c s SER 100 N -1.25 1.68 -0.16 4.50 1.04 -0.34 -4.99 113.70 114.18 1s5c s SER 100 Ca -0.07 -0.53 -0.05 0.00 0.48 0.00 0.00 55.95 55.78 1s5c s SER 100 Cb -0.08 -0.08 0.06 0.00 0.10 0.00 0.00 66.02 66.02 1s5c s SER 100 CO 0.00 -0.02 0.10 -0.32 0.98 0.00 0.00 173.24 173.99 1s5c s MET 101 N -1.43 0.06 0.02 4.02 1.75 -1.26 -1.61 119.30 120.86 1s5c s MET 101 Ca 0.00 0.01 -0.01 0.00 -1.25 0.00 0.00 55.69 54.44 1s5c s MET 101 Cb -0.09 -1.59 -0.02 0.00 2.84 0.00 0.00 34.83 35.97 1s5c s MET 101 CO 0.02 -0.63 -0.01 0.00 -0.65 0.00 0.00 175.02 173.76 1s5c s ALA 102 N 2.17 0.10 0.00 4.11 0.00 -1.25 -4.90 121.76 122.00 1s5c s ALA 102 Ca 0.03 -0.60 0.00 0.00 0.00 0.00 0.00 51.96 51.39 1s5c s ALA 102 Cb -0.15 0.16 0.00 0.00 0.00 0.00 0.00 23.12 23.13 1s5c s ALA 102 CO -0.09 -0.19 0.00 0.27 0.00 0.00 0.00 175.76 175.75