#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xtc n PRO 2 N 0.00 0.00 -3.59 -0.78 -0.01 -1.26 -4.74 135.00 124.62 1xtc n PRO 2 Ca 0.00 0.00 -0.27 0.00 -0.01 0.00 0.00 63.50 63.22 1xtc n PRO 2 Cb 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 33.50 33.38 1xtc n PRO 2 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 1xtc n GLN 3 N 0.00 -3.87 0.00 -0.52 10.64 -1.26 -4.47 117.38 117.89 1xtc n GLN 3 Ca 0.00 0.51 0.00 0.00 -1.83 0.00 0.00 57.00 55.68 1xtc n GLN 3 Cb 0.00 -5.27 0.00 0.00 -0.86 0.00 0.00 30.24 24.11 1xtc n GLN 3 CO 0.00 0.00 0.00 0.27 -1.83 0.00 0.00 177.06 175.50 1xtc n ASN 4 N -2.47 0.00 0.27 2.61 0.23 -1.26 -5.01 115.26 109.63 1xtc n ASN 4 Ca 0.01 0.00 0.11 0.00 -0.53 0.00 0.00 54.58 54.17 1xtc n ASN 4 Cb 0.53 0.00 0.74 0.00 -2.08 0.00 0.00 39.78 38.97 1xtc n ASN 4 CO 0.00 0.00 0.00 -0.29 -0.93 0.00 0.00 177.26 176.04 1xtc h ILE 5 N 4.21 0.76 0.55 1.53 2.10 -1.95 -2.17 117.51 122.55 1xtc h ILE 5 Ca 0.00 -0.21 -0.03 0.00 1.08 0.00 0.00 64.86 65.70 1xtc h ILE 5 Cb 0.00 1.13 0.01 0.00 -1.09 0.00 0.00 36.82 36.86 1xtc h ILE 5 CO 0.00 0.05 -0.26 0.74 -1.08 0.00 0.00 178.15 177.60 1xtc h THR 6 N 0.00 0.00 -0.86 2.19 2.02 -1.95 -2.60 112.91 111.71 1xtc h THR 6 Ca -0.00 -0.42 0.02 0.00 0.77 0.00 0.00 66.41 66.78 1xtc h THR 6 Cb 0.12 0.00 -0.05 0.00 -1.74 0.00 0.00 68.15 66.48 1xtc h THR 6 CO 0.01 0.00 0.57 0.44 0.37 0.00 0.00 175.52 176.90 1xtc h ASP 7 N -1.16 0.97 -0.10 4.18 5.19 -1.82 -0.81 116.42 122.87 1xtc h ASP 7 Ca -0.08 -0.02 0.04 0.00 -0.62 0.00 0.00 57.03 56.36 1xtc h ASP 7 Cb 0.57 -0.23 -0.05 0.00 0.18 0.00 0.00 39.33 39.79 1xtc h ASP 7 CO 0.12 0.69 -0.22 0.25 -3.12 0.00 0.00 179.24 176.96 1xtc h LEU 8 N 1.14 -0.67 -0.01 1.55 7.12 -1.45 -3.22 115.31 119.78 1xtc h LEU 8 Ca 0.33 0.11 -0.02 0.00 0.13 0.00 0.00 57.88 58.43 1xtc h LEU 8 Cb -0.09 0.30 0.00 0.00 -0.53 0.00 0.00 40.66 40.34 1xtc h LEU 8 CO -0.09 -0.27 -0.06 0.00 -0.13 0.00 0.00 178.44 177.89 1xtc n ALA 10 N -2.46 0.89 -0.32 0.00 0.00 -0.34 -1.53 120.51 116.75 1xtc n ALA 10 Ca -0.09 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.45 1xtc n ALA 10 Cb 0.37 -0.64 0.32 0.00 0.00 0.00 0.00 19.45 19.50 1xtc n ALA 10 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1xtc n GLU 11 N -0.94 3.09 -4.19 0.00 2.13 -1.22 -4.94 120.64 114.58 1xtc n GLU 11 Ca 0.00 -2.57 -0.13 0.00 0.66 0.00 0.00 57.16 55.12 1xtc n GLU 11 Cb 0.04 -1.70 -0.10 0.00 0.27 0.00 0.00 31.44 29.95 1xtc n GLU 11 CO 0.00 0.00 0.00 0.71 -0.41 0.00 0.00 177.13 177.43 1xtc s TYR 12 N -1.47 1.05 -0.08 4.31 2.02 -0.58 -5.08 117.35 117.51 1xtc s TYR 12 Ca 0.47 -0.73 -0.24 0.00 -0.37 0.00 0.00 57.07 56.19 1xtc s TYR 12 Cb 0.27 -0.57 -0.29 0.00 -0.40 0.00 0.00 41.96 40.97 1xtc s TYR 12 CO 0.27 -0.02 0.84 1.25 -1.57 0.00 0.00 175.55 176.32 1xtc h HIS 13 N 3.29 0.34 -0.97 2.71 -0.00 -1.92 -3.39 115.15 115.20 1xtc h HIS 13 Ca -0.37 -0.25 -0.64 0.00 -0.00 0.00 0.00 60.37 59.12 1xtc h HIS 13 Cb 1.18 -0.01 -0.30 0.00 -0.00 0.00 0.00 27.41 28.28 1xtc h HIS 13 CO 0.63 1.20 0.72 0.27 -0.00 0.00 0.00 177.93 180.74 1xtc n ASN 14 N -4.30 6.81 -4.32 3.26 6.94 -1.26 -4.94 115.26 117.45 1xtc n ASN 14 Ca -0.13 -3.76 -0.23 0.00 -0.02 0.00 0.00 54.58 50.45 1xtc n ASN 14 Cb 0.70 -0.91 -0.12 0.00 -2.36 0.00 0.00 39.78 37.09 1xtc n ASN 14 CO 0.00 0.00 0.00 0.42 -1.03 0.00 0.00 177.26 176.65 1xtc s THR 15 N -4.54 1.80 0.11 5.53 -4.23 -1.26 -2.77 115.64 110.28 1xtc s THR 15 Ca 0.62 -1.77 0.05 0.00 -1.18 0.00 0.00 61.69 59.41 1xtc s THR 15 Cb 0.50 -1.74 -0.04 0.00 1.34 0.00 0.00 72.50 72.56 1xtc s THR 15 CO 0.01 -0.20 -0.12 0.00 -0.54 0.00 0.00 174.62 173.77 1xtc s GLN 16 N -2.43 0.96 -0.26 3.99 -2.07 0.04 -4.88 119.66 115.00 1xtc s GLN 16 Ca 0.12 -1.23 -0.09 0.00 -1.82 0.00 0.00 55.36 52.35 1xtc s GLN 16 Cb -0.08 -0.73 -0.04 0.00 -1.09 0.00 0.00 33.01 31.07 1xtc s GLN 16 CO 0.06 0.13 0.12 0.42 -1.32 0.00 0.00 175.29 174.70 1xtc s ILE 17 N -2.37 4.80 -0.21 3.63 -1.09 -1.26 0.13 121.20 124.83 1xtc s ILE 17 Ca 0.08 -0.01 -0.10 0.00 -2.23 0.00 0.00 60.65 58.39 1xtc s ILE 17 Cb -0.03 -3.26 -0.05 0.00 -1.58 0.00 0.00 42.46 37.54 1xtc s ILE 17 CO 0.02 0.31 0.14 -0.31 -1.23 0.00 0.00 174.94 173.87 1xtc s TYR 18 N 1.59 3.40 -0.36 3.97 1.51 0.30 -4.96 117.35 122.81 1xtc s TYR 18 Ca 0.06 0.32 -0.13 0.00 -1.01 0.00 0.00 57.07 56.31 1xtc s TYR 18 Cb -0.15 -2.19 -0.01 0.00 -0.11 0.00 0.00 41.96 39.50 1xtc s TYR 18 CO 0.07 0.25 0.26 0.99 -1.11 0.00 0.00 175.55 176.01 1xtc s THR 19 N 0.49 5.27 -0.07 -0.71 2.01 -1.26 0.13 115.64 121.50 1xtc s THR 19 Ca 0.08 -0.32 -0.01 0.00 0.31 0.00 0.00 61.69 61.76 1xtc s THR 19 Cb -0.12 -3.77 -0.04 0.00 0.01 0.00 0.00 72.50 68.58 1xtc s THR 19 CO -0.01 -0.09 -0.06 0.18 -0.69 0.00 0.00 174.62 173.95 1xtc n LEU 20 N 5.13 2.35 -3.88 4.42 4.77 0.44 -4.96 117.00 125.27 1xtc n LEU 20 Ca -0.12 -0.00 -0.33 0.00 -0.03 0.00 0.00 56.01 55.53 1xtc n LEU 20 Cb 0.49 -0.22 0.01 0.00 -2.33 0.00 0.00 43.42 41.37 1xtc n LEU 20 CO 0.38 0.49 -0.16 0.59 -1.33 0.00 0.00 177.39 177.35 1xtc n ASN 21 N -2.85 -3.53 -3.74 -1.43 3.02 0.12 -4.88 115.26 101.98 1xtc n ASN 21 Ca -0.12 -0.99 -0.05 0.00 -0.03 0.00 0.00 54.58 53.39 1xtc n ASN 21 Cb 0.61 -1.29 -0.01 0.00 -0.61 0.00 0.00 39.78 38.48 1xtc n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1xtc s ASP 22 N -3.47 -0.20 0.04 6.41 -1.08 0.77 -4.92 116.67 114.22 1xtc s ASP 22 Ca 0.27 -0.56 0.07 0.00 -0.52 0.00 0.00 52.55 51.81 1xtc s ASP 22 Cb -0.15 0.63 -0.03 0.00 -1.46 0.00 0.00 42.92 41.90 1xtc s ASP 22 CO 0.78 -1.17 -0.18 -1.59 0.52 0.00 0.00 175.17 173.53 1xtc s LYS 23 N -3.48 2.07 -0.06 4.34 -2.85 -1.26 0.13 119.74 118.62 1xtc s LYS 23 Ca 0.12 -0.98 -0.35 0.00 -1.00 0.00 0.00 55.97 53.76 1xtc s LYS 23 Cb -0.04 -2.19 -0.13 0.00 -2.06 0.00 0.00 37.83 33.41 1xtc s LYS 23 CO 0.05 0.54 1.78 -0.89 0.10 0.00 0.00 175.35 176.93 1xtc n ILE 24 N 1.51 0.41 0.07 3.79 5.41 -1.26 -4.80 119.36 124.49 1xtc n ILE 24 Ca -0.16 -0.07 -0.17 0.00 1.00 0.00 0.00 62.75 63.35 1xtc n ILE 24 Cb 0.52 -1.68 -0.14 0.00 -0.71 0.00 0.00 39.64 37.63 1xtc n ILE 24 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 176.55 176.70 1xtc h PHE 25 N 8.12 0.46 -3.38 1.39 3.57 -1.90 -3.47 116.94 121.72 1xtc h PHE 25 Ca -0.48 -0.33 -0.10 0.00 3.53 0.00 0.00 57.97 60.59 1xtc h PHE 25 Cb 1.28 -0.02 -0.17 0.00 2.79 0.00 0.00 35.95 39.83 1xtc h PHE 25 CO 0.81 1.38 -0.30 -1.54 -2.23 0.00 0.00 178.31 176.42 1xtc s SER 26 N -6.99 -0.07 -0.25 0.41 1.04 -1.26 -4.98 113.70 101.59 1xtc s SER 26 Ca -0.09 -0.24 -0.01 0.00 0.48 0.00 0.00 55.95 56.09 1xtc s SER 26 Cb 0.07 0.33 0.08 0.00 0.10 0.00 0.00 66.02 66.60 1xtc s SER 26 CO 0.86 -0.59 0.04 -0.47 0.98 0.00 0.00 173.24 174.05 1xtc s TYR 27 N -2.51 1.74 -0.02 5.02 5.04 -1.26 -2.92 117.35 122.45 1xtc s TYR 27 Ca -0.05 -1.50 -0.01 0.00 -2.44 0.00 0.00 57.07 53.06 1xtc s TYR 27 Cb -0.01 -1.50 -0.04 0.00 0.35 0.00 0.00 41.96 40.76 1xtc s TYR 27 CO -0.03 -0.76 0.09 0.99 -1.34 0.00 0.00 175.55 174.49 1xtc s THR 28 N 1.61 4.81 -0.04 4.34 2.01 0.21 -4.96 115.64 123.62 1xtc s THR 28 Ca 0.02 -0.33 -0.03 0.00 0.31 0.00 0.00 61.69 61.67 1xtc s THR 28 Cb -0.18 -3.18 0.01 0.00 0.01 0.00 0.00 72.50 69.17 1xtc s THR 28 CO -0.14 0.39 0.10 -0.70 -0.69 0.00 0.00 174.62 173.58 1xtc s GLU 29 N -1.62 0.10 0.02 4.92 2.12 -1.26 -0.45 118.70 122.54 1xtc s GLU 29 Ca 0.22 0.15 0.06 0.00 0.36 0.00 0.00 54.97 55.76 1xtc s GLU 29 Cb -0.12 0.02 -0.02 0.00 0.26 0.00 0.00 34.13 34.27 1xtc s GLU 29 CO 0.12 -0.03 -0.17 0.45 -0.54 0.00 0.00 175.26 175.09 1xtc s SER 30 N 0.19 2.07 0.00 -1.70 0.15 -0.22 -4.98 113.70 109.21 1xtc s SER 30 Ca -0.01 -0.43 0.10 0.00 0.70 0.00 0.00 55.95 56.31 1xtc s SER 30 Cb -0.02 -0.18 -0.06 0.00 -1.71 0.00 0.00 66.02 64.05 1xtc s SER 30 CO -0.01 0.14 0.52 0.00 1.20 0.00 0.00 173.24 175.09 1xtc n LEU 31 N 2.14 0.81 -4.61 3.45 -0.00 -1.26 -3.57 117.00 113.96 1xtc n LEU 31 Ca -0.17 -0.62 -0.40 0.00 -0.00 0.00 0.00 56.01 54.83 1xtc n LEU 31 Cb 0.54 0.00 0.02 0.00 -0.00 0.00 0.00 43.42 43.98 1xtc n LEU 31 CO 0.23 0.18 0.56 0.00 -0.00 0.00 0.00 177.39 178.36 1xtc n ALA 32 N -0.79 0.17 -1.81 1.47 0.00 -1.24 -4.81 120.51 113.49 1xtc n ALA 32 Ca 0.03 0.16 -0.41 0.00 0.00 0.00 0.00 53.44 53.21 1xtc n ALA 32 Cb 0.18 -2.08 -0.02 0.00 0.00 0.00 0.00 19.45 17.53 1xtc n ALA 32 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1xtc s GLY 33 N -0.88 2.13 0.00 0.00 0.00 -1.26 -2.43 107.32 104.88 1xtc s GLY 33 Ca 0.67 1.47 0.00 0.00 0.00 0.00 0.00 44.72 46.86 1xtc s GLY 33 CO 0.54 2.47 0.00 1.17 0.00 0.00 0.00 173.10 177.28 1xtc n LYS 34 N 2.40 0.00 -3.34 2.90 0.00 -1.26 -4.83 118.16 114.03 1xtc n LYS 34 Ca 0.08 0.00 -0.42 0.00 0.00 0.00 0.00 58.31 57.97 1xtc n LYS 34 Cb 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 35.03 35.40 1xtc n LYS 34 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 1xtc n ARG 35 N 0.00 3.53 -3.60 1.64 5.12 -1.02 -4.93 116.66 117.40 1xtc n ARG 35 Ca 0.00 -4.49 -0.32 0.00 -1.93 0.00 0.00 57.85 51.11 1xtc n ARG 35 Cb 0.00 -2.51 -0.08 0.00 -1.16 0.00 0.00 32.46 28.72 1xtc n ARG 35 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 1xtc n GLU 36 N 2.28 2.56 -1.34 5.56 4.71 -1.23 -3.61 120.64 129.57 1xtc n GLU 36 Ca 0.24 -4.55 0.00 0.00 -0.01 0.00 0.00 57.16 52.84 1xtc n GLU 36 Cb 0.37 -2.34 0.00 0.00 -1.01 0.00 0.00 31.44 28.46 1xtc n GLU 36 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 1xtc n MET 37 N 1.70 1.77 -3.69 3.49 0.00 -1.23 -4.52 117.12 114.63 1xtc n MET 37 Ca 0.24 0.00 -0.11 0.00 0.00 0.00 0.00 57.70 57.82 1xtc n MET 37 Cb 0.37 0.00 -0.12 0.00 0.00 0.00 0.00 33.22 33.47 1xtc n MET 37 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1xtc s ALA 38 N -2.00 -0.79 -0.13 3.17 0.00 -1.22 -1.05 121.76 119.74 1xtc s ALA 38 Ca 0.00 1.21 -0.02 0.00 0.00 0.00 0.00 51.96 53.15 1xtc s ALA 38 Cb 0.00 -0.93 -0.03 0.00 0.00 0.00 0.00 23.12 22.16 1xtc s ALA 38 CO 0.00 -0.43 -0.05 0.42 0.00 0.00 0.00 175.76 175.71 1xtc s ILE 39 N 1.83 3.84 -0.08 0.00 1.01 0.41 -1.96 121.20 126.25 1xtc s ILE 39 Ca -0.05 -0.39 0.04 0.00 0.00 0.00 0.00 60.65 60.25 1xtc s ILE 39 Cb -0.11 -2.65 -0.01 0.00 0.01 0.00 0.00 42.46 39.71 1xtc s ILE 39 CO -0.10 0.53 -0.23 0.27 0.00 0.00 0.00 174.94 175.41 1xtc s ILE 40 N 0.01 2.24 0.00 2.92 -4.36 -1.10 0.68 121.20 121.58 1xtc s ILE 40 Ca 0.00 -0.98 0.00 0.00 -0.26 0.00 0.00 60.65 59.42 1xtc s ILE 40 Cb -0.13 -1.85 0.00 0.00 1.25 0.00 0.00 42.46 41.73 1xtc s ILE 40 CO 0.03 0.56 0.00 0.41 0.24 0.00 0.00 174.94 176.18 1xtc n THR 41 N 3.23 0.00 -3.50 8.37 -1.04 -1.15 -1.33 114.28 118.86 1xtc n THR 41 Ca -0.18 0.00 -0.15 0.00 -2.04 0.00 0.00 64.05 61.68 1xtc n THR 41 Cb 0.52 -0.53 -0.04 0.00 -1.82 0.00 0.00 70.33 68.46 1xtc n THR 41 CO 0.00 0.00 0.00 -0.36 -0.64 0.00 0.00 175.07 174.07 1xtc s PHE 42 N 0.30 -0.56 0.03 -1.42 0.08 0.23 -3.62 117.98 113.01 1xtc s PHE 42 Ca 0.00 0.77 0.13 0.00 0.12 0.00 0.00 56.93 57.95 1xtc s PHE 42 Cb 0.00 0.47 0.13 0.00 -0.57 0.00 0.00 43.02 43.05 1xtc s PHE 42 CO 0.00 -0.64 1.47 0.87 -0.10 0.00 0.00 175.22 176.82 1xtc h LYS 43 N 2.58 0.00 -2.38 0.44 6.56 -1.88 -3.24 116.57 118.65 1xtc h LYS 43 Ca -0.27 0.00 -0.66 0.00 -1.06 0.00 0.00 60.65 58.65 1xtc h LYS 43 Cb 1.20 0.00 -0.38 0.00 -0.57 0.00 0.00 32.23 32.48 1xtc h LYS 43 CO 0.37 0.64 -0.17 0.09 -2.06 0.00 0.00 179.45 178.32 1xtc n ASN 44 N -3.37 4.71 0.00 0.86 4.13 -1.26 -4.95 115.26 115.37 1xtc n ASN 44 Ca 0.01 -3.48 0.00 0.00 1.68 0.00 0.00 54.58 52.78 1xtc n ASN 44 Cb 0.74 -0.83 0.00 0.00 -1.54 0.00 0.00 39.78 38.15 1xtc n ASN 44 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1xtc n GLY 45 N 0.78 0.00 3.64 7.41 0.00 -1.22 -4.99 105.19 110.81 1xtc n GLY 45 Ca 0.30 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.83 1xtc n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xtc n ALA 46 N 0.49 0.46 -3.63 4.61 0.00 -1.26 -4.64 120.51 116.55 1xtc n ALA 46 Ca 0.00 0.46 -0.26 0.00 0.00 0.00 0.00 53.44 53.65 1xtc n ALA 46 Cb 0.00 -2.26 -0.17 0.00 0.00 0.00 0.00 19.45 17.03 1xtc n ALA 46 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1xtc s ILE 47 N 0.96 1.12 0.19 0.00 1.01 -1.26 -0.60 121.20 122.62 1xtc s ILE 47 Ca 0.82 -0.42 -0.00 0.00 0.00 0.00 0.00 60.65 61.04 1xtc s ILE 47 Cb -0.79 -1.06 -0.04 0.00 0.01 0.00 0.00 42.46 40.58 1xtc s ILE 47 CO 0.42 0.36 0.10 -0.36 0.00 0.00 0.00 174.94 175.47 1xtc s PHE 48 N 1.04 1.17 0.05 3.97 0.40 -0.44 -4.31 117.98 119.86 1xtc s PHE 48 Ca -0.07 -1.29 -0.03 0.00 -0.60 0.00 0.00 56.93 54.95 1xtc s PHE 48 Cb -0.15 -0.61 -0.03 0.00 0.51 0.00 0.00 43.02 42.74 1xtc s PHE 48 CO -0.01 -0.53 0.02 1.14 0.70 0.00 0.00 175.22 176.54 1xtc s GLN 49 N -4.09 0.59 -0.41 0.44 -2.07 -0.24 -2.72 119.66 111.16 1xtc s GLN 49 Ca 0.34 -1.02 0.02 0.00 -1.82 0.00 0.00 55.36 52.88 1xtc s GLN 49 Cb 0.07 0.21 0.11 0.00 -1.09 0.00 0.00 33.01 32.32 1xtc s GLN 49 CO 0.09 -0.13 0.15 0.08 -1.32 0.00 0.00 175.29 174.17 1xtc s VAL 50 N -3.33 2.65 0.99 3.63 1.01 -0.83 0.71 120.40 125.25 1xtc s VAL 50 Ca 0.01 -2.51 -0.15 0.00 0.00 0.00 0.00 61.98 59.34 1xtc s VAL 50 Cb 0.03 -2.88 0.03 0.00 0.00 0.00 0.00 36.38 33.56 1xtc s VAL 50 CO -0.08 -0.68 0.18 -0.62 0.00 0.00 0.00 175.10 173.91 1xtc n GLU 51 N 4.06 -0.56 -2.95 2.72 1.02 -1.26 -3.43 120.64 120.24 1xtc n GLU 51 Ca 0.03 -0.13 -0.37 0.00 -0.02 0.00 0.00 57.16 56.67 1xtc n GLU 51 Cb 0.40 -1.74 -0.06 0.00 -0.02 0.00 0.00 31.44 30.02 1xtc n GLU 51 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1xtc s VAL 52 N -2.32 4.40 0.16 2.62 1.01 -1.26 -4.88 120.40 120.13 1xtc s VAL 52 Ca 0.55 1.53 -0.31 0.00 0.00 0.00 0.00 61.98 63.75 1xtc s VAL 52 Cb -0.18 -3.93 -0.09 0.00 0.00 0.00 0.00 36.38 32.18 1xtc s VAL 52 CO 0.68 0.18 1.40 -2.84 0.00 0.00 0.00 175.10 174.52 1xtc s PRO 53 N -2.00 4.32 0.00 2.72 0.02 -1.26 -4.95 135.00 133.85 1xtc s PRO 53 Ca 0.46 2.13 0.00 0.00 0.02 0.00 0.00 61.00 63.61 1xtc s PRO 53 Cb -0.18 -3.21 0.00 0.00 0.02 0.00 0.00 34.50 31.14 1xtc s PRO 53 CO 0.22 -0.41 0.00 -1.13 -0.33 0.00 0.00 177.00 175.35 1xtc n SER 54 N 3.45 0.00 -4.80 2.53 3.41 -1.26 -5.08 113.62 111.88 1xtc n SER 54 Ca 0.10 -0.98 -0.34 0.00 -0.26 0.00 0.00 58.87 57.38 1xtc n SER 54 Cb 0.42 0.00 -0.04 0.00 -0.26 0.00 0.00 64.21 64.33 1xtc n SER 54 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1xtc s SER 55 N -0.95 6.41 0.00 4.04 0.01 -1.26 -1.67 113.70 120.28 1xtc s SER 55 Ca 0.00 1.93 0.00 0.00 1.31 0.00 0.00 55.95 59.19 1xtc s SER 55 Cb 0.00 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.67 1xtc s SER 55 CO 0.00 -0.74 0.00 0.00 0.41 0.00 0.00 173.24 172.91 1xtc n GLN 56 N -0.86 0.00 -4.71 12.44 10.64 -1.26 -5.00 117.38 128.62 1xtc n GLN 56 Ca 0.09 0.00 -0.31 0.00 -1.83 0.00 0.00 57.00 54.95 1xtc n GLN 56 Cb 0.52 -0.19 -0.17 0.00 -0.86 0.00 0.00 30.24 29.54 1xtc n GLN 56 CO 0.00 0.00 0.00 -1.01 -1.83 0.00 0.00 177.06 174.22 1xtc s HIS 57 N -2.54 2.37 0.00 2.61 3.76 -0.67 -5.09 115.29 115.72 1xtc s HIS 57 Ca 0.00 -1.11 0.00 0.00 -0.15 0.00 0.00 55.06 53.80 1xtc s HIS 57 Cb 0.00 -1.63 0.00 0.00 1.11 0.00 0.00 32.58 32.06 1xtc s HIS 57 CO 0.00 -0.51 0.00 0.44 -0.85 0.00 0.00 174.74 173.82 1xtc n ILE 58 N 3.98 0.00 0.10 0.60 -5.35 -1.26 -4.72 119.36 112.71 1xtc n ILE 58 Ca -0.20 0.00 -0.23 0.00 -0.27 0.00 0.00 62.75 62.05 1xtc n ILE 58 Cb 0.52 -1.33 -0.15 0.00 -1.74 0.00 0.00 39.64 36.93 1xtc n ILE 58 CO 0.00 0.00 0.00 0.44 -1.76 0.00 0.00 176.55 175.23 1xtc h ASP 59 N 0.00 0.70 -0.32 7.28 3.32 -1.99 -3.21 116.42 122.19 1xtc h ASP 59 Ca 0.00 -0.93 -0.03 0.00 0.02 0.00 0.00 57.03 56.09 1xtc h ASP 59 Cb 0.00 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.31 1xtc h ASP 59 CO 0.00 1.69 0.08 0.77 -1.72 0.00 0.00 179.24 180.07 1xtc h SER 60 N 0.03 0.48 0.80 6.45 4.64 -2.03 -2.96 113.55 120.97 1xtc h SER 60 Ca -0.28 -0.22 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 1xtc h SER 60 Cb 2.06 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 64.02 1xtc h SER 60 CO 0.21 0.58 0.00 1.56 -0.87 0.00 0.00 176.83 178.32 1xtc h GLN 61 N 0.36 0.00 0.05 4.77 4.20 -1.95 -3.26 115.11 119.29 1xtc h GLN 61 Ca 0.10 0.00 -0.27 0.00 0.06 0.00 0.00 58.65 58.54 1xtc h GLN 61 Cb 0.28 0.00 0.02 0.00 0.30 0.00 0.00 27.48 28.08 1xtc h GLN 61 CO -0.00 0.00 -1.11 0.87 -0.67 0.00 0.00 178.83 177.92 1xtc h LYS 62 N 0.00 0.56 0.02 1.46 1.57 -1.51 -2.92 116.57 115.74 1xtc h LYS 62 Ca 0.00 -0.68 -0.00 0.00 -1.87 0.00 0.00 60.65 58.10 1xtc h LYS 62 Cb 0.40 0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.92 1xtc h LYS 62 CO 0.00 1.28 -0.01 0.87 -0.57 0.00 0.00 179.45 181.02 1xtc h LYS 63 N 0.28 -0.02 -1.12 3.15 1.57 -1.67 -3.13 116.57 115.64 1xtc h LYS 63 Ca -0.14 0.00 0.32 0.00 -1.87 0.00 0.00 60.65 58.97 1xtc h LYS 63 Cb 1.77 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 34.04 1xtc h LYS 63 CO 0.21 0.33 0.82 0.00 -0.57 0.00 0.00 179.45 180.23 1xtc h ALA 64 N 0.61 3.05 0.07 3.86 0.00 -1.61 0.30 119.26 125.53 1xtc h ALA 64 Ca -0.00 -0.04 -0.28 0.00 0.00 0.00 0.00 54.91 54.59 1xtc h ALA 64 Cb 0.36 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.21 1xtc h ALA 64 CO 0.00 -1.39 -1.44 0.82 0.00 0.00 0.00 179.25 177.24 1xtc h ILE 65 N 0.00 1.23 -0.28 0.00 2.04 -1.46 -3.28 117.51 115.75 1xtc h ILE 65 Ca 0.53 -2.92 -0.07 0.00 1.00 0.00 0.00 64.86 63.40 1xtc h ILE 65 Cb 2.16 2.72 -0.01 0.00 -0.74 0.00 0.00 36.82 40.96 1xtc h ILE 65 CO -0.01 0.80 -0.10 -0.33 0.00 0.00 0.00 178.15 178.51 1xtc h GLU 66 N 0.04 0.57 -1.64 2.37 4.39 -0.73 -3.12 114.58 116.46 1xtc h GLU 66 Ca -0.20 -0.23 -0.38 0.00 0.34 0.00 0.00 59.36 58.90 1xtc h GLU 66 Cb 1.96 -0.03 -0.15 0.00 -0.10 0.00 0.00 28.75 30.43 1xtc h GLU 66 CO 0.14 0.79 0.41 -2.13 -1.16 0.00 0.00 179.01 177.06 1xtc n ARG 67 N -4.47 1.98 0.00 2.33 0.63 0.78 -2.24 116.66 115.67 1xtc n ARG 67 Ca -0.03 -1.80 0.00 0.00 -0.92 0.00 0.00 57.85 55.09 1xtc n ARG 67 Cb 0.34 -1.77 0.00 0.00 0.45 0.00 0.00 32.46 31.47 1xtc n ARG 67 CO 0.00 0.00 0.00 -0.12 -2.51 0.00 0.00 177.63 175.00 1xtc n MET 68 N 0.48 3.35 0.05 -0.14 1.56 -1.23 -4.70 117.12 116.50 1xtc n MET 68 Ca 0.36 0.00 0.12 0.00 -0.27 0.00 0.00 57.70 57.91 1xtc n MET 68 Cb 0.58 -0.34 0.24 0.00 2.15 0.00 0.00 33.22 35.85 1xtc n MET 68 CO 0.00 0.00 0.00 1.63 -0.73 0.00 0.00 175.97 176.87 1xtc n LYS 69 N -0.09 0.20 0.09 2.12 5.02 -0.95 -2.41 118.16 122.14 1xtc n LYS 69 Ca 0.00 0.07 -0.22 0.00 -2.02 0.00 0.00 58.31 56.14 1xtc n LYS 69 Cb 0.00 -1.64 -0.13 0.00 -0.02 0.00 0.00 35.03 33.24 1xtc n LYS 69 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1xtc h ASP 70 N 0.00 0.82 0.85 4.39 3.32 -1.82 -3.17 116.42 120.81 1xtc h ASP 70 Ca 0.00 -0.84 -0.22 0.00 0.02 0.00 0.00 57.03 55.99 1xtc h ASP 70 Cb 0.67 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.94 1xtc h ASP 70 CO 0.00 1.58 -1.03 0.74 -1.72 0.00 0.00 179.24 178.80 1xtc h THR 71 N 0.18 1.63 0.21 0.35 2.02 -1.84 -3.18 112.91 112.29 1xtc h THR 71 Ca -0.18 -3.20 -0.01 0.00 0.77 0.00 0.00 66.41 63.79 1xtc h THR 71 Cb 1.87 2.81 0.00 0.00 -1.74 0.00 0.00 68.15 71.09 1xtc h THR 71 CO 0.23 0.92 -0.10 -0.07 0.37 0.00 0.00 175.52 176.86 1xtc h LEU 72 N 0.03 -0.24 -0.27 2.58 3.38 -1.61 -0.18 115.31 119.00 1xtc h LEU 72 Ca -0.05 -0.21 0.02 0.00 0.09 0.00 0.00 57.88 57.74 1xtc h LEU 72 Cb 1.77 0.06 -0.03 0.00 0.09 0.00 0.00 40.66 42.55 1xtc h LEU 72 CO 0.15 0.28 -0.16 -1.14 0.09 0.00 0.00 178.44 177.66 1xtc n ARG 73 N -4.96 -0.12 0.23 1.13 0.63 -1.20 -0.53 116.66 111.84 1xtc n ARG 73 Ca -0.06 0.92 0.08 0.00 -0.92 0.00 0.00 57.85 57.87 1xtc n ARG 73 Cb 0.22 -1.37 0.54 0.00 0.45 0.00 0.00 32.46 32.30 1xtc n ARG 73 CO 0.00 0.00 0.00 0.97 -2.51 0.00 0.00 177.63 176.09 1xtc h ILE 74 N 0.00 0.91 0.00 5.15 6.09 -1.65 0.19 117.51 128.20 1xtc h ILE 74 Ca 0.04 -0.83 -0.04 0.00 -1.37 0.00 0.00 64.86 62.66 1xtc h ILE 74 Cb 0.11 1.48 -0.01 0.00 0.47 0.00 0.00 36.82 38.88 1xtc h ILE 74 CO -0.26 0.22 -0.21 0.00 -3.07 0.00 0.00 178.15 174.83 1xtc h ALA 75 N 1.78 1.44 0.02 0.18 0.00 0.27 0.53 119.26 123.47 1xtc h ALA 75 Ca -0.00 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 1xtc h ALA 75 Cb 0.46 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1xtc h ALA 75 CO 0.03 0.26 -0.01 -0.92 0.00 0.00 0.00 179.25 178.61 1xtc h TYR 76 N 0.00 -0.02 -0.04 0.00 3.20 0.11 0.47 116.97 120.68 1xtc h TYR 76 Ca -0.00 -0.00 -0.00 0.00 3.14 0.00 0.00 58.73 61.86 1xtc h TYR 76 Cb 0.43 0.01 -0.00 0.00 1.54 0.00 0.00 36.73 38.71 1xtc h TYR 76 CO 0.00 0.45 0.01 -0.07 -1.64 0.00 0.00 178.16 176.90 1xtc h LEU 77 N -0.99 0.06 -2.19 2.82 3.38 -1.22 -2.82 115.31 114.36 1xtc h LEU 77 Ca -0.00 -0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.73 1xtc h LEU 77 Cb 0.48 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.21 1xtc h LEU 77 CO 0.00 0.29 0.25 0.74 0.09 0.00 0.00 178.44 179.81 1xtc h THR 78 N -0.16 0.00 0.00 0.22 2.02 -1.03 -3.45 112.91 110.51 1xtc h THR 78 Ca 0.01 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.19 1xtc h THR 78 Cb 0.25 0.73 0.00 0.00 -1.74 0.00 0.00 68.15 67.39 1xtc h THR 78 CO 0.00 0.00 0.00 -0.62 0.37 0.00 0.00 175.52 175.27 1xtc n GLU 79 N -2.89 -0.39 -0.85 6.66 1.02 -1.02 -4.99 120.64 118.17 1xtc n GLU 79 Ca -0.02 0.10 -0.30 0.00 -0.02 0.00 0.00 57.16 56.92 1xtc n GLU 79 Cb 0.30 -3.39 0.03 0.00 -0.02 0.00 0.00 31.44 28.36 1xtc n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1xtc n ALA 80 N 1.00 -4.60 -2.83 0.62 0.00 0.12 -4.82 120.51 110.01 1xtc n ALA 80 Ca 0.00 -0.47 -0.37 0.00 0.00 0.00 0.00 53.44 52.59 1xtc n ALA 80 Cb 0.10 -0.97 -0.12 0.00 0.00 0.00 0.00 19.45 18.46 1xtc n ALA 80 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 1xtc s LYS 81 N -1.50 3.74 -0.16 0.00 2.20 -1.26 -4.24 119.74 118.52 1xtc s LYS 81 Ca 0.35 -0.44 -0.18 0.00 -0.36 0.00 0.00 55.97 55.33 1xtc s LYS 81 Cb -0.19 -3.51 -0.04 0.00 -1.51 0.00 0.00 37.83 32.59 1xtc s LYS 81 CO 0.66 -0.22 0.50 0.08 -0.36 0.00 0.00 175.35 176.01 1xtc s VAL 82 N 1.68 5.14 0.00 4.02 1.01 0.34 -4.01 120.40 128.59 1xtc s VAL 82 Ca 0.06 0.95 0.00 0.00 0.00 0.00 0.00 61.98 63.00 1xtc s VAL 82 Cb -0.16 -3.83 0.00 0.00 0.00 0.00 0.00 36.38 32.39 1xtc s VAL 82 CO 0.07 0.24 0.00 1.21 0.00 0.00 0.00 175.10 176.62 1xtc n GLU 83 N 4.30 0.00 -4.69 2.72 2.13 -0.65 0.14 120.64 124.58 1xtc n GLU 83 Ca -0.06 0.00 -0.25 0.00 0.66 0.00 0.00 57.16 57.51 1xtc n GLU 83 Cb 0.51 -0.22 -0.16 0.00 0.27 0.00 0.00 31.44 31.84 1xtc n GLU 83 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 1xtc s LYS 84 N 0.00 1.83 -0.08 5.31 1.02 -1.15 0.17 119.74 126.83 1xtc s LYS 84 Ca 0.00 -0.49 0.01 0.00 0.02 0.00 0.00 55.97 55.51 1xtc s LYS 84 Cb 0.00 -1.50 -0.03 0.00 -0.52 0.00 0.00 37.83 35.78 1xtc s LYS 84 CO 0.00 0.09 -0.09 -0.51 -0.92 0.00 0.00 175.35 173.91 1xtc s LEU 85 N 0.50 3.01 -0.37 3.17 1.43 0.34 -1.55 118.68 125.21 1xtc s LEU 85 Ca -0.13 -0.11 -0.12 0.00 -1.03 0.00 0.00 54.13 52.74 1xtc s LEU 85 Cb -0.15 -1.65 0.02 0.00 0.03 0.00 0.00 46.19 44.43 1xtc s LEU 85 CO 0.04 0.32 0.22 0.00 0.23 0.00 0.00 176.35 177.16 1xtc s THR 87 N 1.61 3.90 -0.63 0.00 -4.23 0.34 -0.83 115.64 115.81 1xtc s THR 87 Ca 0.03 -0.40 -0.27 0.00 -1.18 0.00 0.00 61.69 59.87 1xtc s THR 87 Cb -0.19 -2.62 0.03 0.00 1.34 0.00 0.00 72.50 71.06 1xtc s THR 87 CO 0.08 0.59 1.19 0.26 -0.54 0.00 0.00 174.62 176.20 1xtc s TRP 88 N -0.68 2.53 -1.37 3.99 0.51 -0.52 -0.78 118.94 122.62 1xtc s TRP 88 Ca 0.10 0.22 0.12 0.00 -2.12 0.00 0.00 56.10 54.42 1xtc s TRP 88 Cb -0.11 -4.51 0.45 0.00 -0.81 0.00 0.00 33.47 28.48 1xtc s TRP 88 CO 0.02 -1.71 1.30 0.27 -0.51 0.00 0.00 176.95 176.32 1xtc n ASN 89 N 8.61 3.07 -0.23 2.95 0.23 -1.11 -2.93 115.26 125.85 1xtc n ASN 89 Ca 0.06 -2.25 0.02 0.00 -0.53 0.00 0.00 54.58 51.88 1xtc n ASN 89 Cb 0.49 -0.44 0.06 0.00 -2.08 0.00 0.00 39.78 37.81 1xtc n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1xtc n ASN 90 N 0.64 0.67 -4.59 0.53 2.04 -1.26 -4.87 115.26 108.42 1xtc n ASN 90 Ca 0.16 -2.00 -0.28 0.00 -0.44 0.00 0.00 54.58 52.03 1xtc n ASN 90 Cb 0.58 -0.08 -0.10 0.00 -2.53 0.00 0.00 39.78 37.64 1xtc n ASN 90 CO 0.00 0.00 0.00 -0.54 -0.44 0.00 0.00 177.26 176.28 1xtc s LYS 91 N -1.83 1.95 -0.22 -3.83 -0.14 -1.24 -5.10 119.74 109.32 1xtc s LYS 91 Ca 0.09 -2.13 -0.04 0.00 -1.36 0.00 0.00 55.97 52.52 1xtc s LYS 91 Cb 0.04 -1.43 0.11 0.00 -1.68 0.00 0.00 37.83 34.88 1xtc s LYS 91 CO 0.06 -0.15 0.40 0.99 -0.76 0.00 0.00 175.35 175.88 1xtc s THR 92 N -2.87 -0.63 0.49 2.17 2.01 -1.26 -3.94 115.64 111.61 1xtc s THR 92 Ca 0.29 0.05 -0.22 0.00 0.31 0.00 0.00 61.69 62.12 1xtc s THR 92 Cb 0.08 -0.74 -0.07 0.00 0.01 0.00 0.00 72.50 71.78 1xtc s THR 92 CO 0.15 -0.03 1.14 -2.84 -0.69 0.00 0.00 174.62 172.35 1xtc s PRO 93 N 2.58 3.63 0.27 4.92 0.02 -1.26 -5.05 135.00 140.10 1xtc s PRO 93 Ca 0.06 1.68 -0.26 0.00 0.02 0.00 0.00 61.00 62.50 1xtc s PRO 93 Cb -0.14 -2.25 -0.16 0.00 0.02 0.00 0.00 34.50 31.97 1xtc s PRO 93 CO -0.14 -0.63 0.42 0.72 -0.33 0.00 0.00 177.00 177.03 1xtc n HIS 94 N -0.79 -0.88 -3.89 6.54 8.25 -1.25 -4.53 115.22 118.66 1xtc n HIS 94 Ca 0.09 0.86 -0.35 0.00 -0.26 0.00 0.00 57.72 58.05 1xtc n HIS 94 Cb 0.49 -1.92 -0.05 0.00 1.12 0.00 0.00 29.99 29.63 1xtc n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xtc s ALA 95 N -1.20 3.92 0.19 -1.41 0.00 -1.15 -1.08 121.76 121.03 1xtc s ALA 95 Ca 0.62 -0.69 -0.30 0.00 0.00 0.00 0.00 51.96 51.59 1xtc s ALA 95 Cb -0.83 -1.93 -0.08 0.00 0.00 0.00 0.00 23.12 20.28 1xtc s ALA 95 CO 0.58 0.68 1.10 0.42 0.00 0.00 0.00 175.76 178.54 1xtc s ILE 96 N -1.16 3.81 -0.11 0.00 1.01 0.22 -1.44 121.20 123.53 1xtc s ILE 96 Ca 0.20 1.60 0.04 0.00 0.00 0.00 0.00 60.65 62.50 1xtc s ILE 96 Cb -0.12 -4.02 -0.10 0.00 0.01 0.00 0.00 42.46 38.23 1xtc s ILE 96 CO 0.11 0.29 -0.05 0.00 0.00 0.00 0.00 174.94 175.29 1xtc n ALA 97 N 2.22 1.74 -3.34 9.38 0.00 -0.01 -4.85 120.51 125.65 1xtc n ALA 97 Ca 0.02 -0.59 -0.14 0.00 0.00 0.00 0.00 53.44 52.73 1xtc n ALA 97 Cb 0.46 0.14 -0.09 0.00 0.00 0.00 0.00 19.45 19.95 1xtc n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xtc s ALA 98 N -2.25 -1.10 -0.00 0.00 0.00 -1.00 -4.97 121.76 112.44 1xtc s ALA 98 Ca -0.12 1.09 0.03 0.00 0.00 0.00 0.00 51.96 52.97 1xtc s ALA 98 Cb 0.04 -0.53 -0.01 0.00 0.00 0.00 0.00 23.12 22.62 1xtc s ALA 98 CO 0.34 -0.23 -0.11 -1.50 0.00 0.00 0.00 175.76 174.26 1xtc s ILE 99 N -0.16 0.88 -0.06 0.00 1.10 -1.26 -0.58 121.20 121.11 1xtc s ILE 99 Ca -0.03 -0.52 -0.02 0.00 -0.51 0.00 0.00 60.65 59.57 1xtc s ILE 99 Cb -0.03 -0.74 0.03 0.00 0.15 0.00 0.00 42.46 41.86 1xtc s ILE 99 CO 0.02 0.21 0.02 -0.94 -2.11 0.00 0.00 174.94 172.14 1xtc s SER 100 N -0.36 1.42 -0.16 4.50 1.04 -0.59 -5.02 113.70 114.53 1xtc s SER 100 Ca 0.04 -0.02 -0.05 0.00 0.48 0.00 0.00 55.95 56.39 1xtc s SER 100 Cb -0.05 -0.33 -0.03 0.00 0.10 0.00 0.00 66.02 65.71 1xtc s SER 100 CO -0.00 -0.21 0.01 -0.04 0.98 0.00 0.00 173.24 173.97 1xtc s MET 101 N 2.05 3.78 0.33 4.02 1.00 -1.26 -1.64 119.30 127.57 1xtc s MET 101 Ca 0.05 -0.43 0.04 0.00 0.00 0.00 0.00 55.69 55.35 1xtc s MET 101 Cb -0.12 -3.05 -0.02 0.00 0.00 0.00 0.00 34.83 31.64 1xtc s MET 101 CO -0.04 0.29 0.33 0.00 0.00 0.00 0.00 175.02 175.59 1xtc s ALA 102 N 0.28 1.50 0.00 3.03 0.00 -1.26 -4.94 121.76 120.38 1xtc s ALA 102 Ca 0.00 -1.89 0.00 0.00 0.00 0.00 0.00 51.96 50.07 1xtc s ALA 102 Cb -0.13 1.38 0.00 0.00 0.00 0.00 0.00 23.12 24.37 1xtc s ALA 102 CO 0.02 -0.70 0.00 0.27 0.00 0.00 0.00 175.76 175.35