#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xtc s PRO 2 N 0.00 1.40 0.00 -2.82 0.02 -1.26 -4.93 135.00 127.41 1xtc s PRO 2 Ca 0.00 1.08 0.04 0.00 0.02 0.00 0.00 61.00 62.14 1xtc s PRO 2 Cb 0.00 -1.81 -0.02 0.00 0.02 0.00 0.00 34.50 32.70 1xtc s PRO 2 CO 0.00 -2.22 0.32 1.04 -0.33 0.00 0.00 177.00 175.82 1xtc n GLN 3 N -3.90 3.69 -4.17 5.54 6.02 -1.26 -4.98 117.38 118.31 1xtc n GLN 3 Ca 0.08 -0.25 -0.11 0.00 -0.01 0.00 0.00 57.00 56.71 1xtc n GLN 3 Cb 0.54 -0.82 -0.10 0.00 1.02 0.00 0.00 30.24 30.88 1xtc n GLN 3 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1xtc s ASN 4 N -1.04 0.64 0.42 1.08 2.20 -1.26 -5.07 114.94 111.91 1xtc s ASN 4 Ca 0.03 -1.17 0.18 0.00 -0.94 0.00 0.00 52.86 50.96 1xtc s ASN 4 Cb 0.03 0.22 0.91 0.00 -2.00 0.00 0.00 41.25 40.42 1xtc s ASN 4 CO 0.13 -0.65 1.88 -0.29 -2.94 0.00 0.00 177.10 175.22 1xtc h ILE 5 N 2.85 0.99 -0.11 0.54 2.10 -1.97 -2.96 117.51 118.95 1xtc h ILE 5 Ca -0.35 -1.10 -0.19 0.00 1.08 0.00 0.00 64.86 64.30 1xtc h ILE 5 Cb 1.19 1.63 -0.00 0.00 -1.09 0.00 0.00 36.82 38.55 1xtc h ILE 5 CO 0.61 0.29 -0.71 0.74 -1.08 0.00 0.00 178.15 178.00 1xtc h THR 6 N 0.00 1.35 -0.01 2.19 2.02 -1.98 -1.36 112.91 115.11 1xtc h THR 6 Ca -0.00 -2.05 -0.14 0.00 0.77 0.00 0.00 66.41 64.99 1xtc h THR 6 Cb 0.61 2.03 -0.02 0.00 -1.74 0.00 0.00 68.15 69.03 1xtc h THR 6 CO 0.04 0.63 -0.66 0.44 0.37 0.00 0.00 175.52 176.33 1xtc h ASP 7 N 0.36 0.05 -0.04 4.18 3.32 -1.95 -3.21 116.42 119.12 1xtc h ASP 7 Ca -0.03 -0.03 -0.02 0.00 0.02 0.00 0.00 57.03 56.97 1xtc h ASP 7 Cb 1.29 -0.02 -0.00 0.00 0.22 0.00 0.00 39.33 40.83 1xtc h ASP 7 CO 0.13 0.70 -0.04 0.25 -1.72 0.00 0.00 179.24 178.56 1xtc h LEU 8 N 0.03 0.11 -1.11 1.55 6.46 -1.44 -3.29 115.31 117.63 1xtc h LEU 8 Ca -0.01 -0.50 0.00 0.00 -0.12 0.00 0.00 57.88 57.25 1xtc h LEU 8 Cb 1.18 -0.03 0.00 0.00 -0.73 0.00 0.00 40.66 41.07 1xtc h LEU 8 CO 0.09 0.58 0.00 0.00 -0.62 0.00 0.00 178.44 178.49 1xtc n ALA 10 N -1.74 3.00 0.32 0.00 0.00 -1.23 -4.04 120.51 116.82 1xtc n ALA 10 Ca -0.00 -0.48 0.15 0.00 0.00 0.00 0.00 53.44 53.10 1xtc n ALA 10 Cb 0.07 -0.45 0.50 0.00 0.00 0.00 0.00 19.45 19.57 1xtc n ALA 10 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1xtc h GLU 11 N 1.38 0.00 -5.73 0.00 4.81 -1.58 -3.41 114.58 110.05 1xtc h GLU 11 Ca 0.00 0.00 -0.66 0.00 -0.13 0.00 0.00 59.36 58.57 1xtc h GLU 11 Cb 0.43 0.00 -0.18 0.00 0.63 0.00 0.00 28.75 29.63 1xtc h GLU 11 CO 0.00 0.00 -0.65 0.71 -0.73 0.00 0.00 179.01 178.34 1xtc s TYR 12 N -3.44 3.08 -0.10 0.92 2.02 -1.24 -5.10 117.35 113.49 1xtc s TYR 12 Ca 0.04 -0.01 -0.10 0.00 -0.37 0.00 0.00 57.07 56.63 1xtc s TYR 12 Cb 0.08 -1.85 -0.05 0.00 -0.40 0.00 0.00 41.96 39.75 1xtc s TYR 12 CO 0.55 0.25 0.23 -1.01 -1.57 0.00 0.00 175.55 174.00 1xtc s HIS 13 N -0.36 3.61 0.00 2.71 3.76 -1.26 -4.33 115.29 119.42 1xtc s HIS 13 Ca 0.06 0.65 0.00 0.00 -0.15 0.00 0.00 55.06 55.62 1xtc s HIS 13 Cb -0.12 -2.10 0.00 0.00 1.11 0.00 0.00 32.58 31.47 1xtc s HIS 13 CO 0.02 0.62 0.00 0.09 -0.85 0.00 0.00 174.74 174.63 1xtc n ASN 14 N 2.23 -0.82 -4.25 1.40 4.13 -1.26 -5.06 115.26 111.63 1xtc n ASN 14 Ca -0.17 0.00 -0.20 0.00 1.68 0.00 0.00 54.58 55.89 1xtc n ASN 14 Cb 0.54 -0.18 0.01 0.00 -1.54 0.00 0.00 39.78 38.61 1xtc n ASN 14 CO 0.00 0.00 0.00 0.41 0.28 0.00 0.00 177.26 177.95 1xtc n THR 15 N -2.26 0.00 -3.64 3.41 -1.04 -1.26 -2.55 114.28 106.94 1xtc n THR 15 Ca 0.00 -1.69 -0.05 0.00 -2.04 0.00 0.00 64.05 60.27 1xtc n THR 15 Cb 0.07 -0.21 -0.07 0.00 -1.82 0.00 0.00 70.33 68.30 1xtc n THR 15 CO 0.00 0.00 0.00 -1.58 -0.64 0.00 0.00 175.07 172.85 1xtc s GLN 16 N -3.83 0.34 -0.14 -2.82 0.74 0.12 -4.72 119.66 109.35 1xtc s GLN 16 Ca 0.29 0.46 -0.07 0.00 0.05 0.00 0.00 55.36 56.09 1xtc s GLN 16 Cb -0.02 0.13 -0.04 0.00 1.10 0.00 0.00 33.01 34.18 1xtc s GLN 16 CO 0.18 -0.05 0.11 0.42 -0.55 0.00 0.00 175.29 175.40 1xtc s ILE 17 N 0.55 5.25 -0.30 -2.34 1.01 -1.26 -2.09 121.20 122.03 1xtc s ILE 17 Ca -0.00 0.12 0.03 0.00 0.00 0.00 0.00 60.65 60.80 1xtc s ILE 17 Cb -0.04 -3.32 0.08 0.00 0.01 0.00 0.00 42.46 39.19 1xtc s ILE 17 CO -0.11 0.56 -0.01 -0.31 0.00 0.00 0.00 174.94 175.07 1xtc s TYR 18 N -0.51 3.32 -0.31 3.97 1.51 0.29 -4.97 117.35 120.66 1xtc s TYR 18 Ca 0.12 -2.56 -0.24 0.00 -1.01 0.00 0.00 57.07 53.37 1xtc s TYR 18 Cb -0.12 -2.37 0.00 0.00 -0.11 0.00 0.00 41.96 39.37 1xtc s TYR 18 CO 0.02 -0.90 0.82 0.99 -1.11 0.00 0.00 175.55 175.37 1xtc s THR 19 N 1.07 4.76 -0.09 -0.71 2.01 -1.26 0.14 115.64 121.56 1xtc s THR 19 Ca 0.02 1.25 0.08 0.00 0.31 0.00 0.00 61.69 63.35 1xtc s THR 19 Cb -0.19 -4.18 -0.11 0.00 0.01 0.00 0.00 72.50 68.03 1xtc s THR 19 CO -0.08 -0.28 0.02 0.18 -0.69 0.00 0.00 174.62 173.77 1xtc n LEU 20 N 6.29 0.21 -3.73 4.42 7.99 0.27 -4.94 117.00 127.51 1xtc n LEU 20 Ca 0.05 -0.00 -0.27 0.00 -0.01 0.00 0.00 56.01 55.77 1xtc n LEU 20 Cb 0.48 0.18 -0.03 0.00 -0.11 0.00 0.00 43.42 43.93 1xtc n LEU 20 CO 0.51 0.26 -0.07 0.59 -1.51 0.00 0.00 177.39 177.17 1xtc n ASN 21 N -2.37 -2.35 -3.78 -1.43 3.02 0.33 -4.85 115.26 103.83 1xtc n ASN 21 Ca -0.15 -0.59 -0.10 0.00 -0.03 0.00 0.00 54.58 53.71 1xtc n ASN 21 Cb 0.79 -2.01 -0.04 0.00 -0.61 0.00 0.00 39.78 37.91 1xtc n ASN 21 CO 0.00 0.00 0.00 1.51 -2.62 0.00 0.00 177.26 176.15 1xtc s ASP 22 N -2.83 0.05 0.32 6.41 -4.77 0.42 -4.82 116.67 111.45 1xtc s ASP 22 Ca 0.52 -1.00 -0.19 0.00 -3.30 0.00 0.00 52.55 48.57 1xtc s ASP 22 Cb -0.29 0.63 -0.09 0.00 -1.09 0.00 0.00 42.92 42.08 1xtc s ASP 22 CO 0.64 -1.23 0.81 -1.59 0.70 0.00 0.00 175.17 174.50 1xtc s LYS 23 N -3.72 4.21 0.37 2.11 -2.85 -1.26 0.10 119.74 118.69 1xtc s LYS 23 Ca 0.22 0.92 -0.28 0.00 -1.00 0.00 0.00 55.97 55.83 1xtc s LYS 23 Cb -0.01 -2.56 -0.10 0.00 -2.06 0.00 0.00 37.83 33.09 1xtc s LYS 23 CO 0.11 0.20 1.37 0.42 0.10 0.00 0.00 175.35 177.55 1xtc s ILE 24 N -1.84 2.46 -0.05 3.79 -1.09 -1.26 -4.66 121.20 118.56 1xtc s ILE 24 Ca 0.52 0.45 0.04 0.00 -2.23 0.00 0.00 60.65 59.43 1xtc s ILE 24 Cb -0.13 -3.28 -0.25 0.00 -1.58 0.00 0.00 42.46 37.22 1xtc s ILE 24 CO 0.18 0.10 0.65 0.15 -1.23 0.00 0.00 174.94 174.79 1xtc h PHE 25 N 3.06 0.21 -2.32 3.97 3.57 -1.62 -3.48 116.94 120.33 1xtc h PHE 25 Ca -0.50 -0.16 -0.01 0.00 3.53 0.00 0.00 57.97 60.84 1xtc h PHE 25 Cb 1.24 -0.01 -0.17 0.00 2.79 0.00 0.00 35.95 39.80 1xtc h PHE 25 CO 0.54 1.28 0.27 -1.54 -2.23 0.00 0.00 178.31 176.64 1xtc s SER 26 N -6.54 -0.56 -0.03 0.41 1.04 -1.25 -5.06 113.70 101.71 1xtc s SER 26 Ca -0.10 0.36 -0.01 0.00 0.48 0.00 0.00 55.95 56.68 1xtc s SER 26 Cb 0.07 0.52 0.03 0.00 0.10 0.00 0.00 66.02 66.74 1xtc s SER 26 CO 0.81 -0.70 0.06 -0.47 0.98 0.00 0.00 173.24 173.92 1xtc s TYR 27 N -2.27 -0.04 -0.04 5.02 5.04 -1.26 -3.06 117.35 120.74 1xtc s TYR 27 Ca -0.04 0.22 0.07 0.00 -2.44 0.00 0.00 57.07 54.87 1xtc s TYR 27 Cb -0.01 -0.14 -0.01 0.00 0.35 0.00 0.00 41.96 42.15 1xtc s TYR 27 CO -0.01 -0.09 -0.24 0.99 -1.34 0.00 0.00 175.55 174.86 1xtc s THR 28 N 0.87 1.93 -0.03 4.34 2.01 -0.70 -5.01 115.64 119.05 1xtc s THR 28 Ca -0.07 -1.02 0.01 0.00 0.31 0.00 0.00 61.69 60.92 1xtc s THR 28 Cb -0.10 -1.62 0.02 0.00 0.01 0.00 0.00 72.50 70.81 1xtc s THR 28 CO -0.03 0.54 -0.02 -1.83 -0.69 0.00 0.00 174.62 172.59 1xtc s GLU 29 N -0.33 0.49 0.03 4.92 -1.05 -1.26 -0.68 118.70 120.83 1xtc s GLU 29 Ca 0.02 -0.04 0.04 0.00 -0.15 0.00 0.00 54.97 54.84 1xtc s GLU 29 Cb -0.12 -0.57 -0.04 0.00 -0.44 0.00 0.00 34.13 32.97 1xtc s GLU 29 CO 0.01 -0.07 -0.04 0.45 0.95 0.00 0.00 175.26 176.57 1xtc s SER 30 N 0.74 4.80 -0.01 0.83 0.15 -1.04 -5.02 113.70 114.14 1xtc s SER 30 Ca -0.08 -0.15 0.01 0.00 0.70 0.00 0.00 55.95 56.43 1xtc s SER 30 Cb -0.12 -1.13 0.02 0.00 -1.71 0.00 0.00 66.02 63.08 1xtc s SER 30 CO -0.01 0.25 0.94 -0.11 1.20 0.00 0.00 173.24 175.51 1xtc n LEU 31 N 1.21 0.15 -4.35 3.45 7.94 -1.25 -3.54 117.00 120.62 1xtc n LEU 31 Ca -0.14 -0.99 -0.45 0.00 -1.11 0.00 0.00 56.01 53.31 1xtc n LEU 31 Cb 0.52 -0.02 -0.04 0.00 0.53 0.00 0.00 43.42 44.41 1xtc n LEU 31 CO 0.34 0.24 0.35 0.00 -1.11 0.00 0.00 177.39 177.21 1xtc s ALA 32 N -0.18 3.59 0.00 1.96 0.00 -1.26 -4.93 121.76 120.95 1xtc s ALA 32 Ca 0.02 -2.53 0.00 0.00 0.00 0.00 0.00 51.96 49.44 1xtc s ALA 32 Cb 0.02 -3.47 0.00 0.00 0.00 0.00 0.00 23.12 19.67 1xtc s ALA 32 CO 0.00 -2.26 0.00 0.41 0.00 0.00 0.00 175.76 173.91 1xtc n GLY 33 N 5.09 0.00 3.77 0.00 0.00 -1.26 -0.00 105.19 112.79 1xtc n GLY 33 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.96 1xtc n GLY 33 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1xtc n LYS 34 N 0.13 0.00 -1.72 1.61 2.85 -1.26 -4.80 118.16 114.97 1xtc n LYS 34 Ca 0.00 0.00 -0.33 0.00 -1.05 0.00 0.00 58.31 56.93 1xtc n LYS 34 Cb 0.00 -0.87 0.05 0.00 -0.65 0.00 0.00 35.03 33.56 1xtc n LYS 34 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 177.40 177.89 1xtc n ARG 35 N -1.84 2.99 -3.37 -1.58 5.12 1.00 -4.89 116.66 114.09 1xtc n ARG 35 Ca 0.00 -3.66 -0.45 0.00 -1.93 0.00 0.00 57.85 51.81 1xtc n ARG 35 Cb 0.00 -2.28 -0.06 0.00 -1.16 0.00 0.00 32.46 28.96 1xtc n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1xtc s GLU 36 N -3.80 2.89 0.35 5.56 2.02 -1.26 -3.92 118.70 120.54 1xtc s GLU 36 Ca 0.57 -1.75 -0.15 0.00 0.02 0.00 0.00 54.97 53.67 1xtc s GLU 36 Cb 0.46 -4.22 0.06 0.00 0.10 0.00 0.00 34.13 30.53 1xtc s GLU 36 CO -0.10 -1.30 0.79 0.00 0.02 0.00 0.00 175.26 174.67 1xtc n MET 37 N 5.13 1.01 -4.22 1.61 0.00 -1.23 -4.25 117.12 115.17 1xtc n MET 37 Ca -0.12 -2.01 -0.19 0.00 0.00 0.00 0.00 57.70 55.38 1xtc n MET 37 Cb 0.40 2.53 -0.12 0.00 0.00 0.00 0.00 33.22 36.04 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 -2.02 1.44 -0.06 3.17 0.00 -1.17 -2.51 121.76 120.62 1xtc s ALA 38 Ca 0.16 -1.17 -0.01 0.00 0.00 0.00 0.00 51.96 50.94 1xtc s ALA 38 Cb -0.04 -0.12 0.03 0.00 0.00 0.00 0.00 23.12 22.99 1xtc s ALA 38 CO 0.10 0.18 0.02 0.42 0.00 0.00 0.00 175.76 176.48 1xtc s ILE 39 N -1.61 0.22 0.03 0.00 1.01 0.14 -2.24 121.20 118.75 1xtc s ILE 39 Ca 0.04 0.19 0.07 0.00 0.00 0.00 0.00 60.65 60.96 1xtc s ILE 39 Cb -0.08 -0.39 -0.03 0.00 0.01 0.00 0.00 42.46 41.97 1xtc s ILE 39 CO 0.03 0.22 -0.20 -0.63 0.00 0.00 0.00 174.94 174.36 1xtc s ILE 40 N 1.85 2.60 0.02 2.92 1.09 -0.26 -1.72 121.20 127.70 1xtc s ILE 40 Ca 0.02 -1.19 0.02 0.00 -1.10 0.00 0.00 60.65 58.40 1xtc s ILE 40 Cb -0.12 -2.06 -0.01 0.00 -1.06 0.00 0.00 42.46 39.20 1xtc s ILE 40 CO -0.04 0.38 -0.06 -0.89 -0.10 0.00 0.00 174.94 174.24 1xtc s THR 41 N -0.86 0.42 0.21 2.92 2.01 -1.17 -0.58 115.64 118.59 1xtc s THR 41 Ca 0.13 -0.65 0.10 0.00 0.31 0.00 0.00 61.69 61.58 1xtc s THR 41 Cb -0.10 -0.44 -0.04 0.00 0.01 0.00 0.00 72.50 71.93 1xtc s THR 41 CO 0.04 -0.17 -0.12 -0.36 -0.69 0.00 0.00 174.62 173.31 1xtc s PHE 42 N -0.79 2.53 0.23 4.92 0.08 0.11 -1.51 117.98 123.56 1xtc s PHE 42 Ca -0.05 -0.26 -0.05 0.00 0.12 0.00 0.00 56.93 56.68 1xtc s PHE 42 Cb -0.06 -1.21 0.39 0.00 -0.57 0.00 0.00 43.02 41.57 1xtc s PHE 42 CO 0.00 0.55 1.76 -0.22 -0.10 0.00 0.00 175.22 177.21 1xtc h LYS 43 N 2.75 0.54 0.00 0.44 1.63 -1.89 0.41 116.57 120.46 1xtc h LYS 43 Ca -0.46 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 59.31 1xtc h LYS 43 Cb 1.22 -0.12 0.00 0.00 -0.60 0.00 0.00 32.23 32.73 1xtc h LYS 43 CO 0.54 0.35 0.00 0.27 -3.45 0.00 0.00 179.45 177.17 1xtc n ASN 44 N -4.91 0.00 0.00 4.20 0.23 -1.26 -4.92 115.26 108.61 1xtc n ASN 44 Ca 0.13 0.44 0.00 0.00 -0.53 0.00 0.00 54.58 54.62 1xtc n ASN 44 Cb 0.33 -0.47 0.00 0.00 -2.08 0.00 0.00 39.78 37.56 1xtc n ASN 44 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1xtc n GLY 45 N 0.01 2.56 1.83 4.83 0.00 0.14 -5.09 105.19 109.47 1xtc n GLY 45 Ca 0.04 -0.64 -0.33 0.00 0.00 0.00 0.00 46.02 45.09 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 0.00 -0.46 -2.78 4.61 0.00 -1.26 -4.08 120.51 116.53 1xtc n ALA 46 Ca 0.00 0.21 -0.35 0.00 0.00 0.00 0.00 53.44 53.30 1xtc n ALA 46 Cb 0.00 -0.99 -0.09 0.00 0.00 0.00 0.00 19.45 18.36 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 1.95 4.53 0.06 0.00 1.09 -1.26 0.07 121.20 127.64 1xtc s ILE 47 Ca 0.55 -0.15 0.04 0.00 -1.10 0.00 0.00 60.65 60.00 1xtc s ILE 47 Cb -0.76 -2.97 -0.03 0.00 -1.06 0.00 0.00 42.46 37.65 1xtc s ILE 47 CO 0.39 0.55 -0.12 -0.36 -0.10 0.00 0.00 174.94 175.31 1xtc s PHE 48 N -0.36 0.99 -0.02 3.97 0.08 0.26 -3.59 117.98 119.31 1xtc s PHE 48 Ca 0.08 -0.46 0.06 0.00 0.12 0.00 0.00 56.93 56.73 1xtc s PHE 48 Cb -0.12 -0.57 -0.01 0.00 -0.57 0.00 0.00 43.02 41.75 1xtc s PHE 48 CO 0.02 0.00 -0.19 1.14 -0.10 0.00 0.00 175.22 176.09 1xtc s GLN 49 N -1.60 1.64 -0.31 0.44 -2.07 0.11 -1.10 119.66 116.77 1xtc s GLN 49 Ca -0.05 -0.68 -0.20 0.00 -1.82 0.00 0.00 55.36 52.61 1xtc s GLN 49 Cb -0.10 -1.54 -0.01 0.00 -1.09 0.00 0.00 33.01 30.27 1xtc s GLN 49 CO 0.01 0.38 0.60 0.08 -1.32 0.00 0.00 175.29 175.05 1xtc s VAL 50 N -0.35 4.95 0.72 3.63 1.01 -0.95 -1.94 120.40 127.47 1xtc s VAL 50 Ca 0.05 0.78 -0.13 0.00 0.00 0.00 0.00 61.98 62.68 1xtc s VAL 50 Cb -0.08 -3.99 0.03 0.00 0.00 0.00 0.00 36.38 32.34 1xtc s VAL 50 CO -0.00 -0.14 1.11 -1.61 0.00 0.00 0.00 175.10 174.45 1xtc s GLU 51 N 2.56 2.49 -0.09 2.72 2.02 -1.26 -3.04 118.70 124.10 1xtc s GLU 51 Ca 0.24 1.30 -0.30 0.00 0.02 0.00 0.00 54.97 56.24 1xtc s GLU 51 Cb -0.15 -1.92 -0.04 0.00 0.10 0.00 0.00 34.13 32.13 1xtc s GLU 51 CO 0.12 -1.48 1.38 0.08 0.02 0.00 0.00 175.26 175.38 1xtc s VAL 52 N -2.59 3.98 0.00 2.63 1.01 -1.26 -4.73 120.40 119.43 1xtc s VAL 52 Ca 0.64 1.24 0.00 0.00 0.00 0.00 0.00 61.98 63.87 1xtc s VAL 52 Cb -0.19 -3.80 0.00 0.00 0.00 0.00 0.00 36.38 32.39 1xtc s VAL 52 CO 0.49 -0.07 0.34 -0.81 0.00 0.00 0.00 175.10 175.05 1xtc n PRO 53 N 6.28 0.00 0.00 2.72 -0.04 -1.26 -4.71 135.00 137.99 1xtc n PRO 53 Ca 0.14 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.60 1xtc n PRO 53 Cb 0.44 -1.29 0.00 0.00 -0.04 0.00 0.00 33.50 32.61 1xtc n PRO 53 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1xtc n SER 54 N 2.56 0.00 -0.60 3.54 7.64 -1.26 -4.86 113.62 120.64 1xtc n SER 54 Ca 0.00 0.00 0.08 0.00 1.01 0.00 0.00 58.87 59.96 1xtc n SER 54 Cb 0.00 0.00 0.06 0.00 -1.01 0.00 0.00 64.21 63.26 1xtc n SER 54 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1xtc n SER 55 N 0.00 2.23 0.00 6.43 7.64 -1.26 -4.18 113.62 124.48 1xtc n SER 55 Ca 0.00 -1.62 0.14 0.00 1.01 0.00 0.00 58.87 58.40 1xtc n SER 55 Cb 0.00 0.03 0.77 0.00 -1.01 0.00 0.00 64.21 64.00 1xtc n SER 55 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1xtc n GLN 56 N 0.80 0.70 -4.04 1.43 0.00 -1.26 -4.86 117.38 110.16 1xtc n GLN 56 Ca 0.09 0.01 -0.29 0.00 0.00 0.00 0.00 57.00 56.81 1xtc n GLN 56 Cb 0.38 -1.50 -0.06 0.00 0.00 0.00 0.00 30.24 29.06 1xtc n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1xtc s HIS 57 N -2.19 3.22 0.44 2.61 3.76 -1.26 -5.13 115.29 116.74 1xtc s HIS 57 Ca 0.36 0.07 0.04 0.00 -0.15 0.00 0.00 55.06 55.38 1xtc s HIS 57 Cb 0.19 -1.61 0.01 0.00 1.11 0.00 0.00 32.58 32.27 1xtc s HIS 57 CO 0.35 0.53 0.63 -1.50 -0.85 0.00 0.00 174.74 173.89 1xtc s ILE 58 N -1.49 3.45 0.39 0.60 2.07 -1.26 -5.00 121.20 119.97 1xtc s ILE 58 Ca 0.30 -0.78 0.13 0.00 -1.41 0.00 0.00 60.65 58.90 1xtc s ILE 58 Cb -0.12 -3.23 0.12 0.00 0.13 0.00 0.00 42.46 39.36 1xtc s ILE 58 CO 0.23 -0.13 1.87 -2.24 -1.91 0.00 0.00 174.94 172.76 1xtc h ASP 59 N 0.49 0.00 -0.53 4.50 3.04 -2.00 -3.07 116.42 118.85 1xtc h ASP 59 Ca -0.44 0.00 0.11 0.00 -3.24 0.00 0.00 57.03 53.46 1xtc h ASP 59 Cb 1.27 0.00 -0.03 0.00 -1.04 0.00 0.00 39.33 39.53 1xtc h ASP 59 CO 0.52 0.32 0.36 0.28 -2.04 0.00 0.00 179.24 178.69 1xtc h SER 60 N 0.00 0.22 -0.04 4.15 0.02 -2.04 -2.72 113.55 113.12 1xtc h SER 60 Ca -0.00 0.01 -0.18 0.00 -0.84 0.00 0.00 61.79 60.77 1xtc h SER 60 Cb 0.57 -0.04 0.01 0.00 0.14 0.00 0.00 62.40 63.08 1xtc h SER 60 CO 0.04 0.13 -0.67 1.56 -1.14 0.00 0.00 176.83 176.74 1xtc h GLN 61 N 0.24 0.53 -0.92 3.45 4.20 -1.94 -3.39 115.11 117.29 1xtc h GLN 61 Ca 0.25 -0.52 0.20 0.00 0.06 0.00 0.00 58.65 58.64 1xtc h GLN 61 Cb 0.67 0.13 -0.17 0.00 0.30 0.00 0.00 27.48 28.41 1xtc h GLN 61 CO -0.05 1.15 -0.18 1.63 -0.67 0.00 0.00 178.83 180.71 1xtc n LYS 62 N -4.13 -0.08 0.00 1.46 4.76 -1.03 -1.18 118.16 117.96 1xtc n LYS 62 Ca -0.10 1.42 0.14 0.00 -2.87 0.00 0.00 58.31 56.90 1xtc n LYS 62 Cb 0.70 -2.15 0.53 0.00 -1.84 0.00 0.00 35.03 32.27 1xtc n LYS 62 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1xtc n LYS 63 N -5.47 0.85 0.05 1.97 5.02 -1.26 -3.34 118.16 115.98 1xtc n LYS 63 Ca 0.16 -0.40 0.11 0.00 -2.02 0.00 0.00 58.31 56.17 1xtc n LYS 63 Cb 0.51 -1.49 0.01 0.00 -0.02 0.00 0.00 35.03 34.03 1xtc n LYS 63 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1xtc n ALA 64 N -0.73 3.06 0.09 7.82 0.00 -0.33 -3.26 120.51 127.16 1xtc n ALA 64 Ca 0.14 -0.36 -0.02 0.00 0.00 0.00 0.00 53.44 53.20 1xtc n ALA 64 Cb 0.31 -1.00 -0.06 0.00 0.00 0.00 0.00 19.45 18.70 1xtc n ALA 64 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1xtc h ILE 65 N 0.00 1.20 0.00 0.00 2.04 -1.34 -2.60 117.51 116.82 1xtc h ILE 65 Ca 0.00 -2.75 -0.19 0.00 1.00 0.00 0.00 64.86 62.91 1xtc h ILE 65 Cb 0.83 2.58 -0.03 0.00 -0.74 0.00 0.00 36.82 39.46 1xtc h ILE 65 CO 0.00 0.68 -0.93 -0.33 0.00 0.00 0.00 178.15 177.58 1xtc h GLU 66 N 0.00 0.00 0.00 2.37 4.39 -1.64 -2.74 114.58 116.96 1xtc h GLU 66 Ca -0.04 0.00 -0.21 0.00 0.34 0.00 0.00 59.36 59.45 1xtc h GLU 66 Cb 1.61 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 30.25 1xtc h GLU 66 CO 0.09 0.93 -0.91 -0.09 -1.16 0.00 0.00 179.01 177.87 1xtc h ARG 67 N 0.00 0.31 -0.37 2.33 2.43 -1.60 -3.08 114.38 114.41 1xtc h ARG 67 Ca -0.01 -0.34 -0.13 0.00 -0.81 0.00 0.00 59.98 58.69 1xtc h ARG 67 Cb 1.69 0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 31.32 1xtc h ARG 67 CO 0.12 1.04 -0.30 1.98 -1.51 0.00 0.00 179.97 181.30 1xtc h MET 68 N 0.17 0.79 0.00 0.20 4.05 -1.53 -1.36 114.93 117.26 1xtc h MET 68 Ca -0.06 -0.36 -0.05 0.00 -0.28 0.00 0.00 59.70 58.95 1xtc h MET 68 Cb 1.55 -0.01 -0.01 0.00 -0.80 0.00 0.00 31.60 32.33 1xtc h MET 68 CO 0.15 0.98 -0.22 0.87 0.23 0.00 0.00 176.91 178.93 1xtc h LYS 69 N 0.67 0.00 -0.18 0.39 1.57 -1.53 -2.82 116.57 114.66 1xtc h LYS 69 Ca 0.08 0.00 -0.12 0.00 -1.87 0.00 0.00 60.65 58.74 1xtc h LYS 69 Cb 0.84 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.15 1xtc h LYS 69 CO 0.07 0.22 -0.34 -0.44 -0.57 0.00 0.00 179.45 178.40 1xtc h ASP 70 N 0.00 0.61 0.39 0.86 3.32 -1.40 -3.33 116.42 116.87 1xtc h ASP 70 Ca -0.00 -0.54 -0.02 0.00 0.02 0.00 0.00 57.03 56.49 1xtc h ASP 70 Cb 0.99 -0.18 0.00 0.00 0.22 0.00 0.00 39.33 40.36 1xtc h ASP 70 CO 0.03 1.04 -0.19 0.74 -1.72 0.00 0.00 179.24 179.14 1xtc h THR 71 N 0.21 0.61 -4.12 0.35 2.02 -1.31 -2.82 112.91 107.85 1xtc h THR 71 Ca 0.01 -0.30 -0.51 0.00 0.77 0.00 0.00 66.41 66.38 1xtc h THR 71 Cb 0.93 0.76 0.09 0.00 -1.74 0.00 0.00 68.15 68.19 1xtc h THR 71 CO 0.08 0.06 0.42 -0.76 0.37 0.00 0.00 175.52 175.68 1xtc s LEU 72 N -9.80 3.62 0.00 2.58 1.43 -1.07 -0.46 118.68 114.99 1xtc s LEU 72 Ca -0.15 2.17 0.00 0.00 -1.03 0.00 0.00 54.13 55.12 1xtc s LEU 72 Cb 0.03 -4.58 0.00 0.00 0.03 0.00 0.00 46.19 41.68 1xtc s LEU 72 CO 0.59 -1.44 0.00 -1.14 0.23 0.00 0.00 176.35 174.59 1xtc n ARG 73 N -1.71 0.00 -0.10 1.70 0.00 -1.26 -4.47 116.66 110.82 1xtc n ARG 73 Ca 0.12 0.00 -0.09 0.00 -0.00 0.00 0.00 57.85 57.87 1xtc n ARG 73 Cb 0.51 0.00 -0.02 0.00 0.00 0.00 0.00 32.46 32.95 1xtc n ARG 73 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 177.63 176.79 1xtc h ILE 74 N 0.00 1.14 0.00 5.15 3.07 -1.07 0.95 117.51 126.76 1xtc h ILE 74 Ca 0.00 -0.38 0.00 0.00 1.55 0.00 0.00 64.86 66.03 1xtc h ILE 74 Cb 0.00 0.80 0.00 0.00 -0.27 0.00 0.00 36.82 37.35 1xtc h ILE 74 CO 0.00 0.15 0.00 0.00 -1.05 0.00 0.00 178.15 177.25 1xtc n ALA 75 N -2.24 1.67 -0.05 0.16 0.00 0.39 -0.93 120.51 119.52 1xtc n ALA 75 Ca -0.01 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.24 1xtc n ALA 75 Cb 0.09 -1.30 -0.13 0.00 0.00 0.00 0.00 19.45 18.10 1xtc n ALA 75 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.50 178.48 1xtc n TYR 76 N -1.79 0.77 -0.00 0.00 4.19 0.69 -2.71 117.16 118.31 1xtc n TYR 76 Ca 0.03 0.18 -0.18 0.00 3.31 0.00 0.00 57.90 61.24 1xtc n TYR 76 Cb 0.20 -1.11 -0.09 0.00 0.49 0.00 0.00 39.34 38.83 1xtc n TYR 76 CO 0.00 0.00 0.00 -0.07 0.91 0.00 0.00 176.86 177.70 1xtc h LEU 77 N 0.04 0.79 -1.16 2.98 -0.00 0.11 -3.21 115.31 114.86 1xtc h LEU 77 Ca -0.47 -0.68 -0.08 0.00 -0.00 0.00 0.00 57.88 56.64 1xtc h LEU 77 Cb 2.00 -0.24 -0.01 0.00 -0.00 0.00 0.00 40.66 42.41 1xtc h LEU 77 CO 0.03 1.36 -0.31 0.74 -0.00 0.00 0.00 178.44 180.25 1xtc h THR 78 N 0.29 1.26 0.00 0.22 2.02 -1.23 -3.48 112.91 112.00 1xtc h THR 78 Ca -0.07 -1.23 0.00 0.00 0.77 0.00 0.00 66.41 65.87 1xtc h THR 78 Cb 1.41 1.53 0.00 0.00 -1.74 0.00 0.00 68.15 69.35 1xtc h THR 78 CO 0.15 0.37 0.00 -0.62 0.37 0.00 0.00 175.52 175.79 1xtc n GLU 79 N -4.12 -0.05 -0.93 6.66 1.02 -1.10 -4.98 120.64 117.13 1xtc n GLU 79 Ca -0.01 0.01 -0.36 0.00 -0.02 0.00 0.00 57.16 56.78 1xtc n GLU 79 Cb 0.40 -2.83 0.07 0.00 -0.02 0.00 0.00 31.44 29.05 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 -5.02 -2.60 0.62 0.00 -1.21 -4.58 120.51 108.72 1xtc n ALA 80 Ca 0.00 -0.97 -0.38 0.00 0.00 0.00 0.00 53.44 52.09 1xtc n ALA 80 Cb 0.01 -1.18 -0.11 0.00 0.00 0.00 0.00 19.45 18.18 1xtc n ALA 80 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1xtc s LYS 81 N -2.42 3.98 0.05 0.00 3.01 -1.26 -4.09 119.74 119.01 1xtc s LYS 81 Ca 0.43 -0.28 -0.23 0.00 -1.01 0.00 0.00 55.97 54.88 1xtc s LYS 81 Cb -0.09 -3.64 -0.06 0.00 -1.01 0.00 0.00 37.83 33.04 1xtc s LYS 81 CO 0.73 -0.14 0.71 0.08 0.51 0.00 0.00 175.35 177.24 1xtc s VAL 82 N 1.65 4.73 -0.16 3.17 1.01 0.11 -4.58 120.40 126.33 1xtc s VAL 82 Ca 0.08 1.51 0.03 0.00 0.00 0.00 0.00 61.98 63.60 1xtc s VAL 82 Cb -0.16 -4.05 -0.12 0.00 0.00 0.00 0.00 36.38 32.05 1xtc s VAL 82 CO 0.10 0.42 -0.11 -1.84 0.00 0.00 0.00 175.10 173.66 1xtc n GLU 83 N 2.53 0.67 -4.12 2.72 0.28 -0.76 0.16 120.64 122.12 1xtc n GLU 83 Ca -0.05 0.08 -0.15 0.00 -0.16 0.00 0.00 57.16 56.89 1xtc n GLU 83 Cb 0.50 -1.34 -0.13 0.00 1.43 0.00 0.00 31.44 31.91 1xtc n GLU 83 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 177.13 177.12 1xtc s LYS 84 N -2.33 0.51 -0.18 3.44 1.02 -1.23 0.96 119.74 121.93 1xtc s LYS 84 Ca -0.20 -0.51 0.01 0.00 0.02 0.00 0.00 55.97 55.29 1xtc s LYS 84 Cb 0.05 -0.38 0.04 0.00 -0.52 0.00 0.00 37.83 37.02 1xtc s LYS 84 CO 0.41 0.09 -0.11 -0.51 -0.92 0.00 0.00 175.35 174.31 1xtc s LEU 85 N -0.91 2.01 -0.11 3.17 2.01 0.38 -1.68 118.68 123.55 1xtc s LEU 85 Ca -0.04 -0.74 -0.16 0.00 0.01 0.00 0.00 54.13 53.20 1xtc s LEU 85 Cb -0.06 -1.17 -0.05 0.00 0.01 0.00 0.00 46.19 44.92 1xtc s LEU 85 CO 0.00 -0.13 0.40 0.00 1.01 0.00 0.00 176.35 177.64 1xtc s THR 87 N 0.25 0.03 -0.21 0.00 2.01 -0.89 -0.49 115.64 116.35 1xtc s THR 87 Ca 0.22 -0.26 -0.24 0.00 0.31 0.00 0.00 61.69 61.72 1xtc s THR 87 Cb -0.15 -0.53 -0.01 0.00 0.01 0.00 0.00 72.50 71.82 1xtc s THR 87 CO 0.09 -0.14 0.78 0.26 -0.69 0.00 0.00 174.62 174.91 1xtc s TRP 88 N -0.63 3.36 -2.46 4.92 0.51 0.85 -0.70 118.94 124.79 1xtc s TRP 88 Ca -0.07 1.11 0.23 0.00 -2.12 0.00 0.00 56.10 55.25 1xtc s TRP 88 Cb -0.04 -2.97 0.49 0.00 -0.81 0.00 0.00 33.47 30.14 1xtc s TRP 88 CO 0.02 -0.29 1.43 0.27 -0.51 0.00 0.00 176.95 177.87 1xtc n ASN 89 N 5.52 3.01 -0.64 2.95 6.94 -1.06 -1.42 115.26 130.57 1xtc n ASN 89 Ca 0.03 -1.93 0.12 0.00 -0.02 0.00 0.00 54.58 52.79 1xtc n ASN 89 Cb 0.48 -0.20 0.39 0.00 -2.36 0.00 0.00 39.78 38.09 1xtc n ASN 89 CO 0.00 0.00 0.00 -0.46 -1.03 0.00 0.00 177.26 175.77 1xtc n ASN 90 N 1.21 1.95 -4.88 0.53 6.94 -1.26 -4.88 115.26 114.86 1xtc n ASN 90 Ca 0.18 -1.68 -0.25 0.00 -0.02 0.00 0.00 54.58 52.81 1xtc n ASN 90 Cb 0.54 -0.06 -0.02 0.00 -2.36 0.00 0.00 39.78 37.89 1xtc n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1xtc s LYS 91 N -1.89 2.30 -0.24 -3.83 -0.14 -1.26 -5.14 119.74 109.55 1xtc s LYS 91 Ca 0.35 -1.91 -0.04 0.00 -1.36 0.00 0.00 55.97 53.02 1xtc s LYS 91 Cb 0.20 -2.15 0.13 0.00 -1.68 0.00 0.00 37.83 34.33 1xtc s LYS 91 CO 0.31 -0.50 0.41 0.99 -0.76 0.00 0.00 175.35 175.80 1xtc s THR 92 N -2.70 -0.65 0.64 2.17 2.01 -1.26 -4.38 115.64 111.47 1xtc s THR 92 Ca 0.38 -0.00 -0.11 0.00 0.31 0.00 0.00 61.69 62.27 1xtc s THR 92 Cb -0.02 -0.79 0.16 0.00 0.01 0.00 0.00 72.50 71.86 1xtc s THR 92 CO 0.23 -0.06 0.51 -0.81 -0.69 0.00 0.00 174.62 173.80 1xtc n PRO 93 N 5.38 -2.39 -1.65 4.92 -0.04 -1.26 -5.09 135.00 134.85 1xtc n PRO 93 Ca -0.05 -0.83 -0.33 0.00 -0.04 0.00 0.00 63.50 62.25 1xtc n PRO 93 Cb 0.50 -0.84 0.06 0.00 -0.04 0.00 0.00 33.50 33.18 1xtc n PRO 93 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 1xtc s HIS 94 N -1.88 2.42 -0.24 0.54 3.76 -1.24 -4.76 115.29 113.90 1xtc s HIS 94 Ca 0.35 1.57 -0.02 0.00 -0.15 0.00 0.00 55.06 56.81 1xtc s HIS 94 Cb -0.04 -3.28 0.02 0.00 1.11 0.00 0.00 32.58 30.40 1xtc s HIS 94 CO 0.27 -2.01 -0.07 0.00 -0.85 0.00 0.00 174.74 172.09 1xtc s ALA 95 N -2.20 2.69 0.11 -1.40 0.00 -0.51 0.07 121.76 120.52 1xtc s ALA 95 Ca 0.70 -1.44 -0.34 0.00 0.00 0.00 0.00 51.96 50.88 1xtc s ALA 95 Cb -0.24 -1.67 -0.13 0.00 0.00 0.00 0.00 23.12 21.09 1xtc s ALA 95 CO 0.42 -0.77 1.64 -0.89 0.00 0.00 0.00 175.76 176.16 1xtc n ILE 96 N 4.67 0.13 -0.03 0.00 5.41 -0.82 -0.10 119.36 128.61 1xtc n ILE 96 Ca -0.17 -0.02 -0.03 0.00 1.00 0.00 0.00 62.75 63.53 1xtc n ILE 96 Cb 0.47 -1.61 -0.04 0.00 -0.71 0.00 0.00 39.64 37.75 1xtc n ILE 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1xtc n ALA 97 N 4.10 1.85 -3.50 -1.39 0.00 0.35 -4.86 120.51 117.07 1xtc n ALA 97 Ca 0.18 -0.37 -0.09 0.00 0.00 0.00 0.00 53.44 53.15 1xtc n ALA 97 Cb 0.29 0.17 -0.03 0.00 0.00 0.00 0.00 19.45 19.88 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 -2.14 -1.81 0.00 0.00 0.00 -1.07 -4.99 121.76 111.75 1xtc s ALA 98 Ca -0.04 1.04 0.02 0.00 0.00 0.00 0.00 51.96 52.98 1xtc s ALA 98 Cb 0.02 0.32 -0.01 0.00 0.00 0.00 0.00 23.12 23.45 1xtc s ALA 98 CO 0.23 -0.64 -0.08 -1.50 0.00 0.00 0.00 175.76 173.77 1xtc s ILE 99 N -2.87 0.61 -0.09 0.00 2.07 -1.26 -0.93 121.20 118.72 1xtc s ILE 99 Ca 0.03 -0.41 0.03 0.00 -1.41 0.00 0.00 60.65 58.89 1xtc s ILE 99 Cb -0.01 -0.53 -0.01 0.00 0.13 0.00 0.00 42.46 42.04 1xtc s ILE 99 CO -0.07 0.11 -0.19 -0.94 -1.91 0.00 0.00 174.94 171.94 1xtc s SER 100 N -0.34 3.58 -0.46 4.50 1.04 -0.67 -5.02 113.70 116.32 1xtc s SER 100 Ca 0.02 -0.40 0.03 0.00 0.48 0.00 0.00 55.95 56.07 1xtc s SER 100 Cb -0.04 -1.26 0.16 0.00 0.10 0.00 0.00 66.02 64.98 1xtc s SER 100 CO -0.00 0.21 0.32 -0.04 0.98 0.00 0.00 173.24 174.71 1xtc s MET 101 N 0.05 1.22 0.05 4.02 -1.94 -1.26 -1.82 119.30 119.62 1xtc s MET 101 Ca -0.07 -2.18 -0.02 0.00 -1.71 0.00 0.00 55.69 51.71 1xtc s MET 101 Cb -0.15 -1.98 -0.04 0.00 2.01 0.00 0.00 34.83 34.67 1xtc s MET 101 CO 0.05 -1.29 0.23 0.00 -0.01 0.00 0.00 175.02 174.01 1xtc s ALA 102 N 0.02 3.95 -2.00 3.03 0.00 -1.26 -5.03 121.76 120.47 1xtc s ALA 102 Ca 0.25 -0.76 0.28 0.00 0.00 0.00 0.00 51.96 51.74 1xtc s ALA 102 Cb -0.09 -1.91 1.70 0.00 0.00 0.00 0.00 23.12 22.82 1xtc s ALA 102 CO -0.11 0.77 2.04 0.27 0.00 0.00 0.00 175.76 178.73