#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 2.96 -0.02 -2.82 0.04 -1.26 -4.99 135.00 128.91 1s5c s PRO 2 Ca 0.00 1.18 0.21 0.00 0.04 0.00 0.00 61.00 62.43 1s5c s PRO 2 Cb 0.00 -1.98 -0.31 0.00 0.04 0.00 0.00 34.50 32.24 1s5c s PRO 2 CO 0.00 -1.10 0.53 1.04 0.04 0.00 0.00 177.00 177.51 1s5c n GLN 3 N -2.60 0.58 -4.07 4.56 1.13 -1.26 -4.97 117.38 110.74 1s5c n GLN 3 Ca 0.09 -0.16 -0.13 0.00 -1.94 0.00 0.00 57.00 54.85 1s5c n GLN 3 Cb 0.53 -1.50 -0.05 0.00 0.11 0.00 0.00 30.24 29.34 1s5c n GLN 3 CO 0.00 0.00 0.00 0.54 -1.44 0.00 0.00 177.06 176.16 1s5c s ASN 4 N -4.19 0.64 0.25 1.08 2.20 -1.26 -5.07 114.94 108.59 1s5c s ASN 4 Ca -0.05 -1.36 0.05 0.00 -0.94 0.00 0.00 52.86 50.55 1s5c s ASN 4 Cb 0.14 0.64 0.29 0.00 -2.00 0.00 0.00 41.25 40.31 1s5c s ASN 4 CO 0.87 -1.25 1.59 -0.29 -2.94 0.00 0.00 177.10 175.08 1s5c h ILE 5 N 2.17 1.37 -0.50 0.54 2.10 -1.96 -2.34 117.51 118.89 1s5c h ILE 5 Ca -0.28 -1.88 -0.09 0.00 1.08 0.00 0.00 64.86 63.69 1s5c h ILE 5 Cb 1.24 1.93 -0.02 0.00 -1.09 0.00 0.00 36.82 38.88 1s5c h ILE 5 CO 0.39 0.56 -0.03 0.74 -1.08 0.00 0.00 178.15 178.72 1s5c h THR 6 N 0.19 1.25 0.03 2.19 2.02 -1.98 -2.16 112.91 114.45 1s5c h THR 6 Ca -0.00 -1.10 -0.23 0.00 0.77 0.00 0.00 66.41 65.86 1s5c h THR 6 Cb 1.04 0.91 -0.02 0.00 -1.74 0.00 0.00 68.15 68.34 1s5c h THR 6 CO 0.09 0.39 -1.06 0.44 0.37 0.00 0.00 175.52 175.74 1s5c h ASP 7 N 0.79 0.11 -0.53 4.18 3.32 -1.98 -2.84 116.42 119.48 1s5c h ASP 7 Ca 0.14 -0.12 -0.03 0.00 0.02 0.00 0.00 57.03 57.05 1s5c h ASP 7 Cb 0.52 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 40.01 1s5c h ASP 7 CO 0.03 1.09 0.22 0.25 -1.72 0.00 0.00 179.24 179.11 1s5c h LEU 8 N 0.02 0.72 -1.00 1.55 6.46 -1.34 -3.08 115.31 118.64 1s5c h LEU 8 Ca -0.04 -0.16 -0.10 0.00 -0.12 0.00 0.00 57.88 57.46 1s5c h LEU 8 Cb 1.82 -0.19 -0.01 0.00 -0.73 0.00 0.00 40.66 41.55 1s5c h LEU 8 CO 0.15 0.68 -0.42 0.00 -0.62 0.00 0.00 178.44 178.24 1s5c n ALA 10 N -2.47 1.79 0.29 0.00 0.00 -1.08 -2.69 120.51 116.35 1s5c n ALA 10 Ca -0.02 0.02 0.13 0.00 0.00 0.00 0.00 53.44 53.58 1s5c n ALA 10 Cb 0.47 -1.36 0.33 0.00 0.00 0.00 0.00 19.45 18.90 1s5c n ALA 10 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1s5c h GLU 11 N 0.00 0.00 -6.13 0.00 5.08 -1.40 -3.46 114.58 108.67 1s5c h GLU 11 Ca 0.00 0.00 -0.64 0.00 -1.00 0.00 0.00 59.36 57.72 1s5c h GLU 11 Cb 0.39 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 29.55 1s5c h GLU 11 CO 0.00 0.00 -0.58 0.71 -1.00 0.00 0.00 179.01 178.14 1s5c s TYR 12 N -3.31 3.25 0.39 4.33 1.51 -1.10 -5.11 117.35 117.31 1s5c s TYR 12 Ca 0.06 0.12 -0.21 0.00 -1.01 0.00 0.00 57.07 56.02 1s5c s TYR 12 Cb 0.07 -1.65 -0.10 0.00 -0.11 0.00 0.00 41.96 40.16 1s5c s TYR 12 CO 0.62 0.53 0.91 -1.01 -1.11 0.00 0.00 175.55 175.49 1s5c s HIS 13 N -1.38 3.40 -1.64 2.71 3.76 -1.26 -4.14 115.29 116.74 1s5c s HIS 13 Ca 0.29 1.58 -0.02 0.00 -0.15 0.00 0.00 55.06 56.77 1s5c s HIS 13 Cb -0.12 -2.81 0.00 0.00 1.11 0.00 0.00 32.58 30.76 1s5c s HIS 13 CO 0.22 -0.00 0.22 0.09 -0.85 0.00 0.00 174.74 174.41 1s5c n ASN 14 N -0.32 -5.83 -4.49 1.40 5.03 -1.26 -5.02 115.26 104.77 1s5c n ASN 14 Ca 0.05 -0.11 -0.24 0.00 0.87 0.00 0.00 54.58 55.15 1s5c n ASN 14 Cb 0.53 -4.77 -0.10 0.00 -1.02 0.00 0.00 39.78 34.42 1s5c n ASN 14 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1s5c s THR 15 N -3.06 2.58 -0.10 3.41 -4.23 -1.26 -2.04 115.64 110.95 1s5c s THR 15 Ca 0.11 -2.35 -0.29 0.00 -1.18 0.00 0.00 61.69 57.98 1s5c s THR 15 Cb -0.05 -2.37 0.07 0.00 1.34 0.00 0.00 72.50 71.49 1s5c s THR 15 CO 0.13 -0.39 0.67 0.00 -0.54 0.00 0.00 174.62 174.49 1s5c s GLN 16 N -3.53 0.99 0.34 3.99 -2.07 -0.70 -4.90 119.66 113.78 1s5c s GLN 16 Ca 0.30 0.41 -0.23 0.00 -1.82 0.00 0.00 55.36 54.01 1s5c s GLN 16 Cb -0.05 0.47 -0.10 0.00 -1.09 0.00 0.00 33.01 32.24 1s5c s GLN 16 CO 0.16 -0.27 0.91 0.42 -1.32 0.00 0.00 175.29 175.19 1s5c s ILE 17 N -0.83 4.32 -0.33 3.63 -1.09 -1.26 -1.75 121.20 123.89 1s5c s ILE 17 Ca -0.09 1.64 -0.00 0.00 -2.23 0.00 0.00 60.65 59.97 1s5c s ILE 17 Cb -0.01 -3.86 0.10 0.00 -1.58 0.00 0.00 42.46 37.11 1s5c s ILE 17 CO 0.08 0.01 0.12 -2.28 -1.23 0.00 0.00 174.94 171.63 1s5c s HIS 18 N -1.78 1.72 0.04 3.97 2.46 0.17 -4.96 115.29 116.91 1s5c s HIS 18 Ca 0.53 -1.82 -0.30 0.00 0.47 0.00 0.00 55.06 53.94 1s5c s HIS 18 Cb -0.15 -1.72 -0.05 0.00 -0.13 0.00 0.00 32.58 30.53 1s5c s HIS 18 CO 0.20 -0.87 1.12 0.99 -2.47 0.00 0.00 174.74 173.71 1s5c s THR 19 N 1.46 4.33 -0.02 0.89 2.01 -1.26 -1.82 115.64 121.24 1s5c s THR 19 Ca 0.11 1.68 0.01 0.00 0.31 0.00 0.00 61.69 63.80 1s5c s THR 19 Cb -0.18 -4.07 -0.02 0.00 0.01 0.00 0.00 72.50 68.24 1s5c s THR 19 CO -0.22 0.13 -0.00 0.18 -0.69 0.00 0.00 174.62 174.02 1s5c n LEU 20 N 3.91 0.90 -4.08 4.42 4.77 -0.14 -4.99 117.00 121.78 1s5c n LEU 20 Ca 0.08 -0.00 -0.27 0.00 -0.03 0.00 0.00 56.01 55.78 1s5c n LEU 20 Cb 0.48 0.01 -0.09 0.00 -2.33 0.00 0.00 43.42 41.49 1s5c n LEU 20 CO 0.54 0.19 -0.41 0.59 -1.33 0.00 0.00 177.39 176.98 1s5c n ASN 21 N -2.21 0.73 -3.55 -1.43 3.02 -0.43 -4.88 115.26 106.51 1s5c n ASN 21 Ca -0.03 -1.11 -0.16 0.00 -0.03 0.00 0.00 54.58 53.25 1s5c n ASN 21 Cb 0.55 -1.38 -0.06 0.00 -0.61 0.00 0.00 39.78 38.28 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 -4.16 -0.64 0.90 6.41 2.15 -0.86 -4.93 116.67 115.55 1s5c s ASP 22 Ca 0.03 0.81 -0.12 0.00 0.43 0.00 0.00 52.55 53.71 1s5c s ASP 22 Cb -0.02 0.68 0.13 0.00 -0.30 0.00 0.00 42.92 43.41 1s5c s ASP 22 CO 0.87 -0.51 1.09 -1.59 -0.17 0.00 0.00 175.17 174.87 1s5c s LYS 23 N -0.87 1.26 0.12 4.34 -2.85 -1.26 -1.83 119.74 118.64 1s5c s LYS 23 Ca -0.08 0.74 -0.30 0.00 -1.00 0.00 0.00 55.97 55.33 1s5c s LYS 23 Cb -0.01 -1.82 -0.06 0.00 -2.06 0.00 0.00 37.83 33.88 1s5c s LYS 23 CO 0.07 -2.22 1.11 0.42 0.10 0.00 0.00 175.35 174.84 1s5c s ILE 24 N -2.98 4.05 -0.03 3.79 1.01 -1.26 -4.69 121.20 121.09 1s5c s ILE 24 Ca 0.63 1.63 -0.16 0.00 0.00 0.00 0.00 60.65 62.75 1s5c s ILE 24 Cb -0.17 -4.04 -0.32 0.00 0.01 0.00 0.00 42.46 37.94 1s5c s ILE 24 CO 0.56 0.21 0.81 0.15 0.00 0.00 0.00 174.94 176.68 1s5c h PHE 25 N 5.87 0.73 -3.72 3.97 3.57 -1.66 -3.48 116.94 122.22 1s5c h PHE 25 Ca -0.43 -0.53 -0.17 0.00 3.53 0.00 0.00 57.97 60.37 1s5c h PHE 25 Cb 1.21 -0.03 -0.22 0.00 2.79 0.00 0.00 35.95 39.70 1s5c h PHE 25 CO 0.65 1.54 -0.61 -1.54 -2.23 0.00 0.00 178.31 176.11 1s5c s SER 26 N -7.29 0.09 -0.10 0.41 1.04 -1.19 -5.00 113.70 101.66 1s5c s SER 26 Ca -0.14 -0.25 0.03 0.00 0.48 0.00 0.00 55.95 56.07 1s5c s SER 26 Cb 0.04 0.15 0.01 0.00 0.10 0.00 0.00 66.02 66.31 1s5c s SER 26 CO 0.87 -0.26 -0.18 -0.47 0.98 0.00 0.00 173.24 174.18 1s5c s TYR 27 N -1.10 2.08 -0.10 5.02 5.04 -1.26 -2.60 117.35 124.42 1s5c s TYR 27 Ca -0.12 -0.91 0.02 0.00 -2.44 0.00 0.00 57.07 53.62 1s5c s TYR 27 Cb -0.07 -1.45 0.01 0.00 0.35 0.00 0.00 41.96 40.80 1s5c s TYR 27 CO 0.00 -0.43 -0.15 0.99 -1.34 0.00 0.00 175.55 174.63 1s5c s THR 28 N 0.71 1.45 0.00 4.34 2.01 -0.30 -5.00 115.64 118.85 1s5c s THR 28 Ca -0.12 -0.62 0.06 0.00 0.31 0.00 0.00 61.69 61.32 1s5c s THR 28 Cb -0.16 -1.32 -0.02 0.00 0.01 0.00 0.00 72.50 71.01 1s5c s THR 28 CO 0.03 0.43 -0.18 -0.70 -0.69 0.00 0.00 174.62 173.51 1s5c s GLU 29 N 0.95 1.37 -0.03 4.92 2.12 -1.26 -0.95 118.70 125.81 1s5c s GLU 29 Ca -0.08 -0.69 0.02 0.00 0.36 0.00 0.00 54.97 54.58 1s5c s GLU 29 Cb -0.15 -1.36 0.01 0.00 0.26 0.00 0.00 34.13 32.90 1s5c s GLU 29 CO -0.01 0.36 -0.07 0.45 -0.54 0.00 0.00 175.26 175.46 1s5c s SER 30 N -0.61 1.01 0.00 -1.70 0.15 -0.86 -5.01 113.70 106.68 1s5c s SER 30 Ca 0.06 -0.15 0.15 0.00 0.70 0.00 0.00 55.95 56.72 1s5c s SER 30 Cb -0.07 -0.36 0.38 0.00 -1.71 0.00 0.00 66.02 64.26 1s5c s SER 30 CO -0.00 0.01 1.30 0.00 1.20 0.00 0.00 173.24 175.75 1s5c n LEU 31 N 3.59 3.15 -4.70 3.45 -0.00 -1.26 -2.59 117.00 118.64 1s5c n LEU 31 Ca -0.21 -1.83 -0.43 0.00 -0.00 0.00 0.00 56.01 53.54 1s5c n LEU 31 Cb 0.53 -0.27 -0.01 0.00 -0.00 0.00 0.00 43.42 43.66 1s5c n LEU 31 CO 0.24 0.76 1.02 0.00 -0.00 0.00 0.00 177.39 179.41 1s5c n ALA 32 N 0.94 1.55 -1.72 1.47 0.00 -1.26 -4.78 120.51 116.72 1s5c n ALA 32 Ca 0.15 0.38 -0.42 0.00 0.00 0.00 0.00 53.44 53.55 1s5c n ALA 32 Cb 0.48 -2.31 -0.03 0.00 0.00 0.00 0.00 19.45 17.59 1s5c n ALA 32 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1s5c n GLY 33 N 1.48 1.50 3.11 0.00 0.00 -1.26 -1.01 105.19 109.01 1s5c n GLY 33 Ca 0.07 0.61 0.00 0.00 0.00 0.00 0.00 46.02 46.71 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 3.84 -0.58 -2.55 1.61 4.76 -1.26 -4.83 118.16 119.14 1s5c n LYS 34 Ca 0.16 0.15 -0.12 0.00 -2.87 0.00 0.00 58.31 55.63 1s5c n LYS 34 Cb 0.35 -3.94 0.03 0.00 -1.84 0.00 0.00 35.03 29.63 1s5c n LYS 34 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1s5c n ARG 35 N -1.32 2.28 -2.65 1.97 5.12 -0.18 -4.98 116.66 116.89 1s5c n ARG 35 Ca 0.00 -3.75 -0.42 0.00 -1.93 0.00 0.00 57.85 51.75 1s5c n ARG 35 Cb 0.15 -1.77 -0.02 0.00 -1.16 0.00 0.00 32.46 29.66 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 -3.56 3.75 0.31 5.56 8.01 -1.08 -4.18 118.70 127.50 1s5c s GLU 36 Ca 0.36 -1.60 -0.08 0.00 0.01 0.00 0.00 54.97 53.66 1s5c s GLU 36 Cb 0.39 -5.33 0.00 0.00 -4.31 0.00 0.00 34.13 24.88 1s5c s GLU 36 CO -0.02 -2.13 0.50 0.00 0.01 0.00 0.00 175.26 173.62 1s5c s MET 37 N 4.14 1.79 0.11 1.61 0.23 -1.07 -4.36 119.30 121.75 1s5c s MET 37 Ca 0.46 -1.54 0.06 0.00 -1.03 0.00 0.00 55.69 53.65 1s5c s MET 37 Cb 0.00 0.47 -0.03 0.00 -1.53 0.00 0.00 34.83 33.73 1s5c s MET 37 CO -0.04 -0.75 -0.16 0.00 -2.03 0.00 0.00 175.02 172.04 1s5c s ALA 38 N -3.36 1.52 -0.06 3.16 0.00 -1.24 -2.04 121.76 119.75 1s5c s ALA 38 Ca 0.26 -1.21 -0.01 0.00 0.00 0.00 0.00 51.96 51.00 1s5c s ALA 38 Cb -0.01 -0.14 0.03 0.00 0.00 0.00 0.00 23.12 23.00 1s5c s ALA 38 CO 0.15 0.20 0.01 0.42 0.00 0.00 0.00 175.76 176.54 1s5c s ILE 39 N -1.61 0.28 0.02 0.00 1.01 -0.13 -1.40 121.20 119.37 1s5c s ILE 39 Ca 0.06 0.16 0.04 0.00 0.00 0.00 0.00 60.65 60.90 1s5c s ILE 39 Cb -0.08 -0.44 -0.03 0.00 0.01 0.00 0.00 42.46 41.92 1s5c s ILE 39 CO 0.03 0.23 -0.06 0.27 0.00 0.00 0.00 174.94 175.41 1s5c s ILE 40 N 1.83 3.66 0.43 2.92 -4.36 -0.33 -1.15 121.20 124.19 1s5c s ILE 40 Ca 0.02 -0.83 0.05 0.00 -0.26 0.00 0.00 60.65 59.63 1s5c s ILE 40 Cb -0.12 -2.61 -0.06 0.00 1.25 0.00 0.00 42.46 40.91 1s5c s ILE 40 CO -0.04 0.35 0.01 0.42 0.24 0.00 0.00 174.94 175.92 1s5c s THR 41 N -1.04 1.69 0.38 8.37 -4.23 -1.07 -1.51 115.64 118.23 1s5c s THR 41 Ca 0.18 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 58.73 1s5c s THR 41 Cb -0.11 -2.75 -0.05 0.00 1.34 0.00 0.00 72.50 70.92 1s5c s THR 41 CO 0.09 0.00 0.06 -0.36 -0.54 0.00 0.00 174.62 173.87 1s5c s PHE 42 N -2.81 1.99 0.46 3.99 0.40 -0.85 -1.80 117.98 119.36 1s5c s PHE 42 Ca 0.27 -1.00 0.12 0.00 -0.60 0.00 0.00 56.93 55.72 1s5c s PHE 42 Cb 0.08 -1.36 1.06 0.00 0.51 0.00 0.00 43.02 43.31 1s5c s PHE 42 CO 0.14 0.02 2.11 1.57 0.70 0.00 0.00 175.22 179.75 1s5c h LYS 43 N 1.90 0.27 0.00 0.44 5.09 -1.91 -1.97 116.57 120.39 1s5c h LYS 43 Ca -0.40 -0.02 0.00 0.00 0.09 0.00 0.00 60.65 60.32 1s5c h LYS 43 Cb 1.26 -0.06 0.00 0.00 0.10 0.00 0.00 32.23 33.53 1s5c h LYS 43 CO 0.69 0.18 0.00 0.27 -2.09 0.00 0.00 179.45 178.50 1s5c n ASN 44 N -4.51 0.00 0.00 7.07 0.23 -1.26 -4.90 115.26 111.89 1s5c n ASN 44 Ca 0.00 -0.74 0.00 0.00 -0.53 0.00 0.00 54.58 53.31 1s5c n ASN 44 Cb 0.07 -0.07 0.00 0.00 -2.08 0.00 0.00 39.78 37.70 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 0.99 0.13 3.75 4.83 0.00 -0.74 -5.05 105.19 109.10 1s5c n GLY 45 Ca 0.21 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.03 3.64 -0.04 4.61 0.00 -1.26 -4.74 121.76 121.95 1s5c s ALA 46 Ca 0.00 1.41 0.03 0.00 0.00 0.00 0.00 51.96 53.40 1s5c s ALA 46 Cb 0.00 -3.58 0.00 0.00 0.00 0.00 0.00 23.12 19.54 1s5c s ALA 46 CO 0.00 -0.83 -0.12 0.99 0.00 0.00 0.00 175.76 175.80 1s5c s THR 47 N -0.22 1.02 0.07 0.00 2.01 -1.26 -2.00 115.64 115.25 1s5c s THR 47 Ca 0.59 -0.47 0.01 0.00 0.31 0.00 0.00 61.69 62.12 1s5c s THR 47 Cb -0.44 -0.90 -0.04 0.00 0.01 0.00 0.00 72.50 71.13 1s5c s THR 47 CO 0.47 0.31 -0.05 -0.36 -0.69 0.00 0.00 174.62 174.30 1s5c s PHE 48 N 0.27 0.69 0.23 4.92 0.08 -0.57 -3.74 117.98 119.86 1s5c s PHE 48 Ca -0.06 -0.89 0.07 0.00 0.12 0.00 0.00 56.93 56.17 1s5c s PHE 48 Cb -0.11 -0.43 -0.05 0.00 -0.57 0.00 0.00 43.02 41.85 1s5c s PHE 48 CO 0.02 -0.22 -0.11 1.14 -0.10 0.00 0.00 175.22 175.95 1s5c s GLN 49 N -3.41 1.40 -0.27 0.44 -2.07 -0.50 -1.18 119.66 114.06 1s5c s GLN 49 Ca 0.05 -1.66 -0.08 0.00 -1.82 0.00 0.00 55.36 51.86 1s5c s GLN 49 Cb 0.03 -1.09 -0.02 0.00 -1.09 0.00 0.00 33.01 30.84 1s5c s GLN 49 CO -0.06 0.12 0.09 0.08 -1.32 0.00 0.00 175.29 174.20 1s5c s VAL 50 N -3.02 4.35 0.68 3.63 1.01 -0.50 -0.94 120.40 125.62 1s5c s VAL 50 Ca 0.25 -0.26 -0.17 0.00 0.00 0.00 0.00 61.98 61.81 1s5c s VAL 50 Cb 0.01 -3.09 -0.03 0.00 0.00 0.00 0.00 36.38 33.27 1s5c s VAL 50 CO 0.08 0.26 0.75 -0.62 0.00 0.00 0.00 175.10 175.58 1s5c n GLU 51 N 4.93 0.49 -1.96 2.72 1.02 -1.26 -3.66 120.64 122.92 1s5c n GLU 51 Ca -0.16 0.21 -0.42 0.00 -0.02 0.00 0.00 57.16 56.78 1s5c n GLU 51 Cb 0.51 -2.01 -0.02 0.00 -0.02 0.00 0.00 31.44 29.89 1s5c n GLU 51 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1s5c s VAL 52 N -1.79 2.59 -0.10 2.62 1.01 -1.26 -4.85 120.40 118.62 1s5c s VAL 52 Ca 0.71 0.47 -0.33 0.00 0.00 0.00 0.00 61.98 62.82 1s5c s VAL 52 Cb -0.37 -3.30 -0.10 0.00 0.00 0.00 0.00 36.38 32.61 1s5c s VAL 52 CO 0.53 0.06 1.96 -2.65 0.00 0.00 0.00 175.10 175.00 1s5c n PRO 53 N 2.91 2.21 -0.10 2.72 -0.02 -1.26 -4.94 135.00 136.51 1s5c n PRO 53 Ca 0.09 0.78 0.00 0.00 -2.02 0.00 0.00 63.50 62.36 1s5c n PRO 53 Cb 0.39 -2.77 0.00 0.00 -0.02 0.00 0.00 33.50 31.11 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 4.75 5.50 0.17 -1.23 0.00 -1.26 -5.05 105.19 108.07 1s5c n GLY 54 Ca 0.24 -1.52 0.13 0.00 0.00 0.00 0.00 46.02 44.87 1s5c n GLY 54 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1s5c h SER 55 N 0.00 0.00 0.56 1.61 4.64 -2.03 -3.12 113.55 115.21 1s5c h SER 55 Ca 0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 1s5c h SER 55 Cb 0.00 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1s5c h SER 55 CO 0.00 0.00 -0.06 0.06 -0.87 0.00 0.00 176.83 175.96 1s5c h GLN 56 N 0.00 0.00 -6.09 4.77 -0.00 -1.96 -3.45 115.11 108.38 1s5c h GLN 56 Ca 0.00 0.00 -0.53 0.00 -0.00 0.00 0.00 58.65 58.12 1s5c h GLN 56 Cb 0.51 0.00 -0.03 0.00 -0.00 0.00 0.00 27.48 27.96 1s5c h GLN 56 CO 0.00 0.06 -0.47 -1.01 -0.00 0.00 0.00 178.83 177.41 1s5c s HIS 57 N -3.95 3.43 0.49 0.06 3.76 -1.18 -5.13 115.29 112.77 1s5c s HIS 57 Ca -0.02 0.07 0.06 0.00 -0.15 0.00 0.00 55.06 55.03 1s5c s HIS 57 Cb 0.11 -1.63 0.03 0.00 1.11 0.00 0.00 32.58 32.21 1s5c s HIS 57 CO 0.53 0.50 0.68 0.96 -0.85 0.00 0.00 174.74 176.56 1s5c s ILE 58 N -1.79 2.74 0.13 0.60 -4.36 -1.26 -4.97 121.20 112.28 1s5c s ILE 58 Ca 0.34 -0.90 -0.23 0.00 -0.26 0.00 0.00 60.65 59.61 1s5c s ILE 58 Cb -0.10 -2.84 -0.04 0.00 1.25 0.00 0.00 42.46 40.73 1s5c s ILE 58 CO 0.28 0.00 1.67 -0.78 0.24 0.00 0.00 174.94 176.35 1s5c h ASP 59 N 0.36 -0.44 0.08 4.36 1.82 -2.00 -2.20 116.42 118.40 1s5c h ASP 59 Ca -0.39 0.08 -0.01 0.00 -0.39 0.00 0.00 57.03 56.33 1s5c h ASP 59 Cb 1.28 0.21 -0.00 0.00 0.68 0.00 0.00 39.33 41.50 1s5c h ASP 59 CO 0.46 -0.19 -0.03 0.77 -1.61 0.00 0.00 179.24 178.64 1s5c h SER 60 N -0.19 0.00 0.15 2.28 4.64 -2.03 -2.49 113.55 115.89 1s5c h SER 60 Ca 0.08 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 61.30 1s5c h SER 60 Cb 0.31 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.39 1s5c h SER 60 CO -0.21 0.03 -0.36 1.56 -0.87 0.00 0.00 176.83 176.98 1s5c h GLN 61 N 0.00 0.31 -0.32 4.77 4.20 -1.79 -3.28 115.11 119.00 1s5c h GLN 61 Ca -0.00 -0.13 0.06 0.00 0.06 0.00 0.00 58.65 58.64 1s5c h GLN 61 Cb 0.07 -0.01 -0.06 0.00 0.30 0.00 0.00 27.48 27.78 1s5c h GLN 61 CO 0.00 0.63 -0.09 0.87 -0.67 0.00 0.00 178.83 179.58 1s5c h LYS 62 N 0.26 -0.01 -0.78 1.46 1.79 -1.49 0.17 116.57 117.97 1s5c h LYS 62 Ca 0.03 0.00 0.08 0.00 -2.18 0.00 0.00 60.65 58.58 1s5c h LYS 62 Cb 0.76 0.00 -0.07 0.00 -1.58 0.00 0.00 32.23 31.35 1s5c h LYS 62 CO 0.06 -0.01 0.44 1.57 -1.08 0.00 0.00 179.45 180.44 1s5c h LYS 63 N -0.01 0.75 0.00 3.15 5.09 -1.73 -2.67 116.57 121.14 1s5c h LYS 63 Ca 0.16 -0.05 -0.09 0.00 0.09 0.00 0.00 60.65 60.76 1s5c h LYS 63 Cb 0.25 -0.17 -0.01 0.00 0.10 0.00 0.00 32.23 32.40 1s5c h LYS 63 CO -0.34 0.50 -0.43 0.00 -2.09 0.00 0.00 179.45 177.09 1s5c h ALA 64 N 1.42 1.05 -0.35 0.07 0.00 -1.26 -1.91 119.26 118.28 1s5c h ALA 64 Ca 0.37 -0.39 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1s5c h ALA 64 Cb 0.30 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1s5c h ALA 64 CO -0.23 0.53 -0.09 0.82 0.00 0.00 0.00 179.25 180.28 1s5c h ILE 65 N 0.00 1.28 -0.39 0.00 2.04 -0.40 -1.95 117.51 118.09 1s5c h ILE 65 Ca -0.00 -1.16 -0.10 0.00 1.00 0.00 0.00 64.86 64.59 1s5c h ILE 65 Cb 0.89 1.30 -0.02 0.00 -0.74 0.00 0.00 36.82 38.26 1s5c h ILE 65 CO 0.06 0.38 -0.16 -0.33 0.00 0.00 0.00 178.15 178.09 1s5c h GLU 66 N 0.48 0.74 -0.74 2.37 4.39 -1.36 -2.29 114.58 118.16 1s5c h GLU 66 Ca 0.09 -0.26 -0.00 0.00 0.34 0.00 0.00 59.36 59.52 1s5c h GLU 66 Cb 0.60 -0.05 -0.04 0.00 -0.10 0.00 0.00 28.75 29.16 1s5c h GLU 66 CO 0.04 0.86 0.46 -0.09 -1.16 0.00 0.00 179.01 179.11 1s5c h ARG 67 N 0.66 1.00 -0.19 2.33 2.43 -1.23 -2.45 114.38 116.92 1s5c h ARG 67 Ca 0.10 -0.08 -0.14 0.00 -0.81 0.00 0.00 59.98 59.05 1s5c h ARG 67 Cb 0.64 -0.21 -0.01 0.00 -0.42 0.00 0.00 29.97 29.97 1s5c h ARG 67 CO 0.05 0.69 -0.49 1.98 -1.51 0.00 0.00 179.97 180.69 1s5c h MET 68 N 1.01 0.51 -0.43 0.20 4.05 -1.06 -1.02 114.93 118.18 1s5c h MET 68 Ca 0.27 -0.29 -0.08 0.00 -0.28 0.00 0.00 59.70 59.32 1s5c h MET 68 Cb -0.06 0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 30.75 1s5c h MET 68 CO -0.05 0.89 -0.05 0.87 0.23 0.00 0.00 176.91 178.80 1s5c h LYS 69 N 0.41 0.73 -0.57 0.39 1.57 -1.31 -1.53 116.57 116.26 1s5c h LYS 69 Ca 0.02 -0.21 0.02 0.00 -1.87 0.00 0.00 60.65 58.61 1s5c h LYS 69 Cb 1.00 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 33.20 1s5c h LYS 69 CO 0.09 0.78 0.37 -0.44 -0.57 0.00 0.00 179.45 179.67 1s5c h ASP 70 N 0.68 0.61 -0.36 0.86 3.32 -0.91 -2.57 116.42 118.05 1s5c h ASP 70 Ca 0.13 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.15 1s5c h ASP 70 Cb 0.49 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 39.88 1s5c h ASP 70 CO 0.03 0.44 0.16 0.74 -1.72 0.00 0.00 179.24 178.88 1s5c h THR 71 N 0.73 1.18 -0.39 0.35 2.02 -0.71 -2.02 112.91 114.08 1s5c h THR 71 Ca 0.22 -0.54 -0.05 0.00 0.77 0.00 0.00 66.41 66.81 1s5c h THR 71 Cb -0.03 0.86 -0.02 0.00 -1.74 0.00 0.00 68.15 67.22 1s5c h THR 71 CO -0.07 0.19 0.01 -0.07 0.37 0.00 0.00 175.52 175.96 1s5c h LEU 72 N 0.44 0.58 -0.01 2.58 3.38 -1.22 0.14 115.31 121.20 1s5c h LEU 72 Ca 0.12 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1s5c h LEU 72 Cb 0.16 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 1s5c h LEU 72 CO -0.01 0.64 -0.01 -0.09 0.09 0.00 0.00 178.44 179.06 1s5c h ARG 73 N 0.59 0.02 -0.24 1.13 2.43 -1.23 -0.42 114.38 116.65 1s5c h ARG 73 Ca 0.12 -0.01 -0.10 0.00 -0.81 0.00 0.00 59.98 59.19 1s5c h ARG 73 Cb 0.35 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.89 1s5c h ARG 73 CO 0.01 0.46 -0.27 0.97 -1.51 0.00 0.00 179.97 179.63 1s5c h ILE 74 N -0.42 1.27 -0.58 1.20 2.10 -1.22 -1.09 117.51 118.78 1s5c h ILE 74 Ca 0.00 -1.30 -0.03 0.00 1.08 0.00 0.00 64.86 64.61 1s5c h ILE 74 Cb 0.46 1.38 -0.03 0.00 -1.09 0.00 0.00 36.82 37.55 1s5c h ILE 74 CO 0.00 0.41 0.24 0.00 -1.08 0.00 0.00 178.15 177.72 1s5c h ALA 75 N 1.30 0.75 -0.12 0.18 0.00 -0.71 -0.97 119.26 119.69 1s5c h ALA 75 Ca 0.06 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 1s5c h ALA 75 Cb 0.69 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1s5c h ALA 75 CO 0.05 0.35 0.04 -0.92 0.00 0.00 0.00 179.25 178.77 1s5c h TYR 76 N 0.79 0.20 0.00 0.00 3.20 -0.58 -1.94 116.97 118.64 1s5c h TYR 76 Ca 0.19 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.04 1s5c h TYR 76 Cb 0.19 -0.06 0.00 0.00 1.54 0.00 0.00 36.73 38.40 1s5c h TYR 76 CO 0.01 0.33 -0.17 -0.07 -1.64 0.00 0.00 178.16 176.62 1s5c h LEU 77 N 0.01 0.00 -1.55 2.82 3.38 -1.18 -2.86 115.31 115.93 1s5c h LEU 77 Ca 0.04 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.99 1s5c h LEU 77 Cb 0.22 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1s5c h LEU 77 CO -0.00 0.01 0.00 0.35 0.09 0.00 0.00 178.44 178.89 1s5c n THR 78 N -2.65 0.02 -2.84 0.22 -2.24 -0.37 -4.98 114.28 101.43 1s5c n THR 78 Ca 0.04 -0.41 -0.20 0.00 -2.27 0.00 0.00 64.05 61.21 1s5c n THR 78 Cb 0.49 1.08 0.01 0.00 -2.10 0.00 0.00 70.33 69.80 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 0.88 -3.40 -2.18 -0.78 1.02 -0.97 -4.95 120.64 110.25 1s5c n GLU 79 Ca 0.16 0.79 -0.41 0.00 -0.02 0.00 0.00 57.16 57.69 1s5c n GLU 79 Cb 0.50 -5.53 -0.02 0.00 -0.02 0.00 0.00 31.44 26.36 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 -3.00 3.47 -0.07 0.62 0.00 -0.77 -4.82 121.76 117.19 1s5c s ALA 80 Ca 0.20 1.19 -0.30 0.00 0.00 0.00 0.00 51.96 53.05 1s5c s ALA 80 Cb -0.09 -3.45 -0.04 0.00 0.00 0.00 0.00 23.12 19.54 1s5c s ALA 80 CO 0.24 -0.55 1.34 0.21 0.00 0.00 0.00 175.76 177.00 1s5c s LYS 81 N -1.74 4.27 -0.10 0.00 2.47 -1.26 -4.20 119.74 119.18 1s5c s LYS 81 Ca 0.48 1.82 -0.25 0.00 -1.56 0.00 0.00 55.97 56.46 1s5c s LYS 81 Cb -0.38 -3.68 -0.03 0.00 -1.46 0.00 0.00 37.83 32.28 1s5c s LYS 81 CO 0.50 -0.62 0.81 0.08 0.16 0.00 0.00 175.35 176.29 1s5c s VAL 82 N 2.91 4.94 -0.02 4.02 1.01 -0.76 -3.72 120.40 128.76 1s5c s VAL 82 Ca 0.60 1.65 -0.00 0.00 0.00 0.00 0.00 61.98 64.22 1s5c s VAL 82 Cb -0.27 -4.14 -0.00 0.00 0.00 0.00 0.00 36.38 31.97 1s5c s VAL 82 CO 0.22 0.13 0.05 -0.08 0.00 0.00 0.00 175.10 175.42 1s5c h GLU 83 N 7.03 -0.02 -4.06 2.72 4.81 -1.56 -0.99 114.58 122.52 1s5c h GLU 83 Ca -0.36 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 58.72 1s5c h GLU 83 Cb 1.17 0.00 -0.19 0.00 0.63 0.00 0.00 28.75 30.37 1s5c h GLU 83 CO 0.79 -0.01 -0.68 0.15 -0.73 0.00 0.00 179.01 178.53 1s5c s LYS 84 N -1.26 0.42 -0.03 1.92 1.02 -1.15 -0.97 119.74 119.68 1s5c s LYS 84 Ca -0.00 -0.82 0.06 0.00 0.02 0.00 0.00 55.97 55.23 1s5c s LYS 84 Cb 0.00 0.15 -0.02 0.00 -0.52 0.00 0.00 37.83 37.44 1s5c s LYS 84 CO 0.01 -0.07 -0.21 -0.51 -0.92 0.00 0.00 175.35 173.65 1s5c s LEU 85 N -1.97 2.37 -0.13 3.17 1.43 -0.75 -1.58 118.68 121.21 1s5c s LEU 85 Ca -0.08 -0.34 -0.15 0.00 -1.03 0.00 0.00 54.13 52.52 1s5c s LEU 85 Cb -0.04 -1.44 -0.05 0.00 0.03 0.00 0.00 46.19 44.70 1s5c s LEU 85 CO -0.04 0.33 0.37 0.00 0.23 0.00 0.00 176.35 177.24 1s5c s VAL 87 N 0.35 0.16 -0.26 0.00 -7.23 -0.72 -0.60 120.40 112.10 1s5c s VAL 87 Ca 0.21 -0.57 -0.29 0.00 -1.81 0.00 0.00 61.98 59.52 1s5c s VAL 87 Cb -0.14 -0.23 -0.00 0.00 0.56 0.00 0.00 36.38 36.56 1s5c s VAL 87 CO 0.07 -0.26 1.29 0.26 -0.31 0.00 0.00 175.10 176.15 1s5c s TRP 88 N -0.85 2.74 -2.12 2.82 0.51 -0.24 -1.71 118.94 120.08 1s5c s TRP 88 Ca -0.08 0.92 0.31 0.00 -2.12 0.00 0.00 56.10 55.12 1s5c s TRP 88 Cb -0.06 -3.79 1.64 0.00 -0.81 0.00 0.00 33.47 30.45 1s5c s TRP 88 CO -0.00 -1.68 2.08 0.27 -0.51 0.00 0.00 176.95 177.10 1s5c n ASN 89 N 7.34 0.44 -1.79 2.95 0.23 -0.87 -2.74 115.26 120.82 1s5c n ASN 89 Ca 0.14 -1.11 0.08 0.00 -0.53 0.00 0.00 54.58 53.16 1s5c n ASN 89 Cb 0.46 -0.01 0.39 0.00 -2.08 0.00 0.00 39.78 38.55 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 -0.67 5.39 -4.45 0.53 6.94 -1.26 -4.87 115.26 116.86 1s5c n ASN 90 Ca 0.22 -2.74 -0.23 0.00 -0.02 0.00 0.00 54.58 51.81 1s5c n ASN 90 Cb 0.19 -0.65 -0.10 0.00 -2.36 0.00 0.00 39.78 36.86 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 -2.39 1.63 -0.16 -3.83 -0.14 -1.25 -5.12 119.74 108.47 1s5c s LYS 91 Ca 0.54 -1.73 0.00 0.00 -1.36 0.00 0.00 55.97 53.42 1s5c s LYS 91 Cb 0.38 -1.69 0.04 0.00 -1.68 0.00 0.00 37.83 34.88 1s5c s LYS 91 CO 0.20 0.32 -0.09 0.99 -0.76 0.00 0.00 175.35 176.01 1s5c s THR 92 N -2.51 1.34 1.00 2.17 2.01 -1.26 -3.24 115.64 115.15 1s5c s THR 92 Ca 0.28 -0.69 -0.13 0.00 0.31 0.00 0.00 61.69 61.46 1s5c s THR 92 Cb -0.05 -1.41 0.19 0.00 0.01 0.00 0.00 72.50 71.24 1s5c s THR 92 CO 0.14 0.24 1.11 -2.16 -0.69 0.00 0.00 174.62 173.25 1s5c s PRO 93 N 1.55 0.39 0.34 4.92 0.05 -1.26 -5.08 135.00 135.91 1s5c s PRO 93 Ca 0.02 0.38 -0.29 0.00 0.05 0.00 0.00 61.00 61.16 1s5c s PRO 93 Cb -0.15 -1.74 -0.11 0.00 0.05 0.00 0.00 34.50 32.55 1s5c s PRO 93 CO -0.08 -2.73 1.44 -1.01 0.05 0.00 0.00 177.00 174.67 1s5c s HIS 94 N -3.06 2.80 -0.22 0.56 3.76 -1.20 -4.63 115.29 113.30 1s5c s HIS 94 Ca 0.66 1.18 -0.09 0.00 -0.15 0.00 0.00 55.06 56.66 1s5c s HIS 94 Cb -0.17 -3.90 -0.04 0.00 1.11 0.00 0.00 32.58 29.58 1s5c s HIS 94 CO 0.56 -2.68 0.10 0.00 -0.85 0.00 0.00 174.74 171.88 1s5c s ALA 95 N -0.86 3.44 -0.15 -1.40 0.00 -1.11 -1.42 121.76 120.27 1s5c s ALA 95 Ca 0.54 -0.88 -0.29 0.00 0.00 0.00 0.00 51.96 51.33 1s5c s ALA 95 Cb -0.44 -2.11 -0.04 0.00 0.00 0.00 0.00 23.12 20.52 1s5c s ALA 95 CO 0.56 -0.10 1.76 0.42 0.00 0.00 0.00 175.76 178.40 1s5c s ILE 96 N 0.89 3.48 -0.11 0.00 1.01 -0.12 -1.08 121.20 125.26 1s5c s ILE 96 Ca 0.05 0.54 0.16 0.00 0.00 0.00 0.00 60.65 61.41 1s5c s ILE 96 Cb -0.13 -3.46 -0.21 0.00 0.01 0.00 0.00 42.46 38.67 1s5c s ILE 96 CO 0.03 -0.16 0.53 0.00 0.00 0.00 0.00 174.94 175.33 1s5c n ALA 97 N 8.51 1.74 -3.69 9.38 0.00 0.23 -4.82 120.51 131.86 1s5c n ALA 97 Ca 0.20 -0.84 -0.08 0.00 0.00 0.00 0.00 53.44 52.73 1s5c n ALA 97 Cb 0.44 -0.69 -0.02 0.00 0.00 0.00 0.00 19.45 19.18 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 -2.74 -1.47 -0.10 0.00 0.00 -0.85 -4.95 121.76 111.64 1s5c s ALA 98 Ca -0.06 0.13 -0.09 0.00 0.00 0.00 0.00 51.96 51.94 1s5c s ALA 98 Cb 0.08 0.77 0.03 0.00 0.00 0.00 0.00 23.12 23.99 1s5c s ALA 98 CO 0.83 -0.93 0.26 -1.50 0.00 0.00 0.00 175.76 174.41 1s5c s ILE 99 N -3.65 -0.00 0.08 0.00 2.07 -1.26 -1.80 121.20 116.64 1s5c s ILE 99 Ca 0.08 0.00 0.09 0.00 -1.41 0.00 0.00 60.65 59.41 1s5c s ILE 99 Cb -0.03 -0.37 -0.04 0.00 0.13 0.00 0.00 42.46 42.15 1s5c s ILE 99 CO -0.01 0.00 -0.20 -0.94 -1.91 0.00 0.00 174.94 171.88 1s5c s SER 100 N 0.16 3.69 -0.02 4.50 1.04 -0.62 -5.00 113.70 117.45 1s5c s SER 100 Ca -0.00 -0.54 0.05 0.00 0.48 0.00 0.00 55.95 55.94 1s5c s SER 100 Cb -0.02 -0.50 -0.01 0.00 0.10 0.00 0.00 66.02 65.59 1s5c s SER 100 CO 0.00 0.22 -0.16 -0.04 0.98 0.00 0.00 173.24 174.24 1s5c s MET 101 N -1.74 1.41 0.05 4.02 -1.94 -1.26 -1.61 119.30 118.24 1s5c s MET 101 Ca 0.15 -0.57 -0.27 0.00 -1.71 0.00 0.00 55.69 53.29 1s5c s MET 101 Cb -0.10 -1.32 0.09 0.00 2.01 0.00 0.00 34.83 35.50 1s5c s MET 101 CO 0.07 0.31 0.94 0.00 -0.01 0.00 0.00 175.02 176.33 1s5c s ALA 102 N -0.24 -1.78 0.00 3.03 0.00 -1.24 -4.87 121.76 116.66 1s5c s ALA 102 Ca 0.03 0.65 0.00 0.00 0.00 0.00 0.00 51.96 52.64 1s5c s ALA 102 Cb -0.08 0.49 0.00 0.00 0.00 0.00 0.00 23.12 23.53 1s5c s ALA 102 CO 0.00 -0.85 0.00 0.27 0.00 0.00 0.00 175.76 175.18