#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 4.59 -0.06 -2.82 0.04 -1.26 -5.00 135.00 130.49 1xtc s PRO 2 Ca 0.00 1.31 0.19 0.00 0.04 0.00 0.00 61.00 62.54 1xtc s PRO 2 Cb 0.00 -3.41 0.65 0.00 0.04 0.00 0.00 34.50 31.78 1xtc s PRO 2 CO 0.00 0.13 1.54 1.04 0.04 0.00 0.00 177.00 179.75 1xtc n GLN 3 N 3.25 3.13 -4.12 4.56 6.02 -1.26 -4.89 117.38 124.07 1xtc n GLN 3 Ca 0.02 -2.58 -0.09 0.00 -0.01 0.00 0.00 57.00 54.34 1xtc n GLN 3 Cb 0.50 -1.72 -0.10 0.00 1.02 0.00 0.00 30.24 29.95 1xtc n GLN 3 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 1xtc s ASN 4 N -0.92 0.29 0.03 1.08 0.01 -1.26 -5.04 114.94 109.13 1xtc s ASN 4 Ca 0.47 -1.15 0.14 0.00 -0.71 0.00 0.00 52.86 51.61 1xtc s ASN 4 Cb 0.28 0.30 -0.17 0.00 0.41 0.00 0.00 41.25 42.07 1xtc s ASN 4 CO 0.27 -0.74 0.84 -0.29 -1.51 0.00 0.00 177.10 175.67 1xtc h ILE 5 N 2.85 0.80 0.51 0.60 6.09 -1.95 0.68 117.51 127.09 1xtc h ILE 5 Ca -0.35 -2.47 -0.02 0.00 -1.37 0.00 0.00 64.86 60.65 1xtc h ILE 5 Cb 1.20 2.31 0.00 0.00 0.47 0.00 0.00 36.82 40.80 1xtc h ILE 5 CO 0.58 0.45 -0.24 0.74 -3.07 0.00 0.00 178.15 176.62 1xtc h THR 6 N 0.00 0.07 0.00 2.19 2.02 -1.97 2.79 112.91 118.01 1xtc h THR 6 Ca -0.19 -0.51 -0.06 0.00 0.77 0.00 0.00 66.41 66.42 1xtc h THR 6 Cb 1.79 0.12 -0.01 0.00 -1.74 0.00 0.00 68.15 68.30 1xtc h THR 6 CO 0.07 0.02 -0.29 0.44 0.37 0.00 0.00 175.52 176.13 1xtc h ASP 7 N -1.16 0.00 -0.22 4.18 3.32 -1.96 -1.08 116.42 119.51 1xtc h ASP 7 Ca -0.07 0.00 -0.20 0.00 0.02 0.00 0.00 57.03 56.78 1xtc h ASP 7 Cb 0.55 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.10 1xtc h ASP 7 CO 0.11 0.29 -0.65 0.25 -1.72 0.00 0.00 179.24 177.53 1xtc h LEU 8 N 0.00 0.96 -0.90 1.55 6.46 0.59 -3.05 115.31 120.93 1xtc h LEU 8 Ca -0.00 -0.56 -0.08 0.00 -0.12 0.00 0.00 57.88 57.12 1xtc h LEU 8 Cb 0.60 -0.28 -0.02 0.00 -0.73 0.00 0.00 40.66 40.23 1xtc h LEU 8 CO 0.04 1.37 -0.01 0.00 -0.62 0.00 0.00 178.44 179.21 1xtc h ALA 10 N 1.24 2.23 0.00 0.00 0.00 -1.11 -2.35 119.26 119.27 1xtc h ALA 10 Ca 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1xtc h ALA 10 Cb 0.47 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1xtc h ALA 10 CO 0.02 -0.57 0.00 0.39 0.00 0.00 0.00 179.25 179.09 1xtc n GLU 11 N -4.05 0.04 -4.38 0.00 1.02 -1.08 -4.79 120.64 107.40 1xtc n GLU 11 Ca 0.07 0.41 -0.24 0.00 -0.02 0.00 0.00 57.16 57.38 1xtc n GLU 11 Cb 0.55 -1.61 -0.09 0.00 -0.02 0.00 0.00 31.44 30.27 1xtc n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1xtc s TYR 12 N -3.11 2.50 -1.43 -0.32 1.51 -0.89 -5.09 117.35 110.52 1xtc s TYR 12 Ca 0.03 -0.36 0.13 0.00 -1.01 0.00 0.00 57.07 55.85 1xtc s TYR 12 Cb 0.06 -1.28 0.17 0.00 -0.11 0.00 0.00 41.96 40.80 1xtc s TYR 12 CO 0.18 0.58 1.01 -2.39 -1.11 0.00 0.00 175.55 173.82 1xtc n HIS 13 N -0.84 0.15 -2.75 2.71 1.44 -1.26 -4.58 115.22 110.09 1xtc n HIS 13 Ca -0.05 -0.14 -0.09 0.00 -2.01 0.00 0.00 57.72 55.43 1xtc n HIS 13 Cb 0.61 -0.01 0.06 0.00 0.12 0.00 0.00 29.99 30.78 1xtc n HIS 13 CO 0.00 0.00 0.00 0.27 -2.81 0.00 0.00 176.34 173.80 1xtc n ASN 14 N 0.70 -0.36 -4.20 4.39 0.23 -1.26 -5.09 115.26 109.66 1xtc n ASN 14 Ca 0.09 -2.77 -0.16 0.00 -0.53 0.00 0.00 54.58 51.21 1xtc n ASN 14 Cb 0.35 0.35 -0.11 0.00 -2.08 0.00 0.00 39.78 38.29 1xtc n ASN 14 CO 0.00 0.00 0.00 0.42 -0.93 0.00 0.00 177.26 176.75 1xtc s THR 15 N -1.36 1.13 0.05 5.53 -4.23 -1.26 -2.25 115.64 113.24 1xtc s THR 15 Ca 0.26 -1.63 -0.04 0.00 -1.18 0.00 0.00 61.69 59.10 1xtc s THR 15 Cb 0.40 -1.39 -0.02 0.00 1.34 0.00 0.00 72.50 72.83 1xtc s THR 15 CO -0.03 -0.45 0.06 0.00 -0.54 0.00 0.00 174.62 173.65 1xtc s GLN 16 N -2.60 0.60 0.14 3.99 -2.07 0.61 -4.90 119.66 115.43 1xtc s GLN 16 Ca 0.06 -0.91 -0.09 0.00 -1.82 0.00 0.00 55.36 52.60 1xtc s GLN 16 Cb -0.05 0.23 -0.06 0.00 -1.09 0.00 0.00 33.01 32.04 1xtc s GLN 16 CO 0.02 -0.14 0.45 0.42 -1.32 0.00 0.00 175.29 174.71 1xtc s ILE 17 N -3.06 5.05 -0.25 3.63 -1.09 -1.26 -0.96 121.20 123.26 1xtc s ILE 17 Ca -0.01 0.38 -0.01 0.00 -2.23 0.00 0.00 60.65 58.77 1xtc s ILE 17 Cb 0.02 -3.64 0.08 0.00 -1.58 0.00 0.00 42.46 37.33 1xtc s ILE 17 CO -0.07 0.12 0.04 -0.31 -1.23 0.00 0.00 174.94 173.50 1xtc s TYR 18 N -1.58 1.60 -0.60 3.97 2.02 0.12 -4.98 117.35 117.90 1xtc s TYR 18 Ca 0.39 -1.41 -0.20 0.00 -0.37 0.00 0.00 57.07 55.48 1xtc s TYR 18 Cb -0.13 -1.43 0.08 0.00 -0.40 0.00 0.00 41.96 40.08 1xtc s TYR 18 CO 0.21 -0.75 0.79 0.99 -1.57 0.00 0.00 175.55 175.21 1xtc s THR 19 N 1.66 4.64 -0.10 -0.71 2.01 -1.26 -2.11 115.64 119.77 1xtc s THR 19 Ca 0.03 -0.62 -0.10 0.00 0.31 0.00 0.00 61.69 61.31 1xtc s THR 19 Cb -0.18 -4.52 -0.03 0.00 0.01 0.00 0.00 72.50 67.78 1xtc s THR 19 CO -0.15 -1.18 -0.20 0.18 -0.69 0.00 0.00 174.62 172.59 1xtc n LEU 20 N 6.82 1.10 -3.24 4.42 7.99 -0.31 -5.02 117.00 128.76 1xtc n LEU 20 Ca -0.06 0.19 -0.13 0.00 -0.01 0.00 0.00 56.01 56.00 1xtc n LEU 20 Cb 0.44 -0.64 0.05 0.00 -0.11 0.00 0.00 43.42 43.17 1xtc n LEU 20 CO 0.60 -0.37 0.09 0.59 -1.51 0.00 0.00 177.39 176.79 1xtc n ASN 21 N -3.61 -6.81 -2.44 -1.43 3.02 -0.81 -5.02 115.26 98.16 1xtc n ASN 21 Ca -0.08 -0.59 -0.06 0.00 -0.03 0.00 0.00 54.58 53.82 1xtc n ASN 21 Cb 0.30 -5.08 0.02 0.00 -0.61 0.00 0.00 39.78 34.41 1xtc n ASN 21 CO 0.00 0.00 0.00 -0.67 -2.62 0.00 0.00 177.26 173.97 1xtc n ASP 22 N -2.85 -1.72 -4.34 6.41 2.03 -1.16 -5.00 116.55 109.93 1xtc n ASP 22 Ca -0.06 -2.15 -0.29 0.00 0.52 0.00 0.00 54.79 52.81 1xtc n ASP 22 Cb 0.59 2.85 -0.14 0.00 -0.72 0.00 0.00 41.12 43.70 1xtc n ASP 22 CO 0.00 0.00 0.00 -1.59 -1.92 0.00 0.00 177.20 173.69 1xtc s LYS 23 N -2.06 1.63 -0.06 -0.67 0.00 -1.26 -2.03 119.74 115.29 1xtc s LYS 23 Ca 0.13 -1.14 -0.32 0.00 0.00 0.00 0.00 55.97 54.64 1xtc s LYS 23 Cb -0.04 -1.87 -0.10 0.00 0.00 0.00 0.00 37.83 35.82 1xtc s LYS 23 CO 0.08 0.47 1.96 -0.89 0.00 0.00 0.00 175.35 176.98 1xtc n ILE 24 N 1.58 0.63 -0.08 3.79 5.41 -1.26 -4.70 119.36 124.74 1xtc n ILE 24 Ca -0.17 -0.15 -0.11 0.00 1.00 0.00 0.00 62.75 63.32 1xtc n ILE 24 Cb 0.52 -2.10 -0.04 0.00 -0.71 0.00 0.00 39.64 37.31 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 10.35 0.41 -4.27 1.39 3.57 -0.96 -3.46 116.94 123.97 1xtc h PHE 25 Ca -0.48 -0.06 -0.26 0.00 3.53 0.00 0.00 57.97 60.71 1xtc h PHE 25 Cb 1.26 -0.11 -0.15 0.00 2.79 0.00 0.00 35.95 39.74 1xtc h PHE 25 CO 0.92 0.52 -0.63 -1.54 -2.23 0.00 0.00 178.31 175.35 1xtc s SER 26 N -5.82 0.55 -0.28 0.41 1.04 -1.15 -5.00 113.70 103.45 1xtc s SER 26 Ca -0.14 -1.32 -0.07 0.00 0.48 0.00 0.00 55.95 54.90 1xtc s SER 26 Cb 0.07 0.28 0.13 0.00 0.10 0.00 0.00 66.02 66.61 1xtc s SER 26 CO 0.73 -0.76 0.58 -0.47 0.98 0.00 0.00 173.24 174.30 1xtc s TYR 27 N -3.98 -1.26 0.12 5.02 6.14 -1.26 -3.17 117.35 118.97 1xtc s TYR 27 Ca 0.33 1.96 0.10 0.00 0.64 0.00 0.00 57.07 60.10 1xtc s TYR 27 Cb 0.07 0.61 -0.04 0.00 0.42 0.00 0.00 41.96 43.03 1xtc s TYR 27 CO 0.09 -0.68 -0.24 0.99 0.64 0.00 0.00 175.55 176.35 1xtc s THR 28 N 2.81 2.03 -0.21 4.34 2.01 -1.01 -5.03 115.64 120.58 1xtc s THR 28 Ca 0.01 -1.70 -0.07 0.00 0.31 0.00 0.00 61.69 60.25 1xtc s THR 28 Cb -0.13 -1.83 0.10 0.00 0.01 0.00 0.00 72.50 70.65 1xtc s THR 28 CO -0.18 0.00 0.44 -1.83 -0.69 0.00 0.00 174.62 172.36 1xtc s GLU 29 N -2.07 0.35 0.09 4.92 -1.05 -1.26 -2.40 118.70 117.27 1xtc s GLU 29 Ca 0.12 1.04 -0.01 0.00 -0.15 0.00 0.00 54.97 55.97 1xtc s GLU 29 Cb -0.10 0.33 -0.04 0.00 -0.44 0.00 0.00 34.13 33.88 1xtc s GLU 29 CO 0.06 -0.28 0.26 0.45 0.95 0.00 0.00 175.26 176.70 1xtc s SER 30 N 2.64 6.39 0.00 0.83 0.15 -1.07 -4.98 113.70 117.66 1xtc s SER 30 Ca -0.01 0.34 0.00 0.00 0.70 0.00 0.00 55.95 56.98 1xtc s SER 30 Cb -0.12 -1.99 0.00 0.00 -1.71 0.00 0.00 66.02 62.20 1xtc s SER 30 CO -0.14 0.13 0.33 0.00 1.20 0.00 0.00 173.24 174.76 1xtc n LEU 31 N 0.16 0.65 -4.55 3.45 -0.00 -1.26 -3.66 117.00 111.79 1xtc n LEU 31 Ca -0.04 -0.75 -0.33 0.00 -0.00 0.00 0.00 56.01 54.88 1xtc n LEU 31 Cb 0.51 0.00 -0.04 0.00 -0.00 0.00 0.00 43.42 43.90 1xtc n LEU 31 CO 0.51 0.16 1.57 0.00 -0.00 0.00 0.00 177.39 179.63 1xtc s ALA 32 N -0.20 1.85 -0.13 1.47 0.00 -1.26 -4.78 121.76 118.71 1xtc s ALA 32 Ca 0.00 -0.79 -0.12 0.00 0.00 0.00 0.00 51.96 51.05 1xtc s ALA 32 Cb 0.00 -4.40 -0.05 0.00 0.00 0.00 0.00 23.12 18.67 1xtc s ALA 32 CO 0.00 -4.37 0.48 0.41 0.00 0.00 0.00 175.76 172.27 1xtc n GLY 33 N 6.13 0.02 0.65 0.00 0.00 -1.26 0.48 105.19 111.22 1xtc n GLY 33 Ca 0.30 0.28 0.00 0.00 0.00 0.00 0.00 46.02 46.60 1xtc n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1xtc n LYS 34 N 1.38 0.00 -2.76 1.61 4.81 -1.26 -4.90 118.16 117.04 1xtc n LYS 34 Ca 0.10 0.00 -0.02 0.00 -0.87 0.00 0.00 58.31 57.53 1xtc n LYS 34 Cb -0.01 -0.51 0.08 0.00 0.02 0.00 0.00 35.03 34.61 1xtc n LYS 34 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 1xtc n ARG 35 N -2.00 1.52 -2.68 1.64 3.00 0.18 -5.03 116.66 113.29 1xtc n ARG 35 Ca 0.00 -2.60 -0.43 0.00 -0.01 0.00 0.00 57.85 54.81 1xtc n ARG 35 Cb 0.00 -0.79 -0.01 0.00 0.00 0.00 0.00 32.46 31.67 1xtc n ARG 35 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.63 175.80 1xtc s GLU 36 N -2.16 3.92 0.00 5.56 1.03 -1.25 -4.50 118.70 121.29 1xtc s GLU 36 Ca 0.21 -1.95 0.00 0.00 0.03 0.00 0.00 54.97 53.25 1xtc s GLU 36 Cb 0.38 -5.37 0.00 0.00 -0.80 0.00 0.00 34.13 28.35 1xtc s GLU 36 CO -0.07 -2.11 0.00 0.00 -1.33 0.00 0.00 175.26 171.75 1xtc n MET 37 N 7.78 0.13 -3.64 -4.83 0.00 -1.24 -4.40 117.12 110.92 1xtc n MET 37 Ca 0.42 0.00 -0.09 0.00 0.00 0.00 0.00 57.70 58.03 1xtc n MET 37 Cb 0.46 0.00 -0.07 0.00 0.00 0.00 0.00 33.22 33.61 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 -1.90 0.11 3.17 0.00 -1.10 -2.59 121.76 117.45 1xtc s ALA 38 Ca 0.00 2.21 0.09 0.00 0.00 0.00 0.00 51.96 54.27 1xtc s ALA 38 Cb 0.00 -1.38 -0.04 0.00 0.00 0.00 0.00 23.12 21.70 1xtc s ALA 38 CO 0.00 -0.35 -0.20 -1.50 0.00 0.00 0.00 175.76 173.71 1xtc s ILE 39 N 1.04 2.69 -0.02 0.00 -1.16 -1.01 0.59 121.20 123.33 1xtc s ILE 39 Ca -0.05 -1.54 -0.06 0.00 -0.51 0.00 0.00 60.65 58.49 1xtc s ILE 39 Cb -0.05 -2.21 0.01 0.00 0.61 0.00 0.00 42.46 40.81 1xtc s ILE 39 CO -0.11 0.12 0.14 0.27 -2.81 0.00 0.00 174.94 172.55 1xtc s ILE 40 N -1.10 0.05 0.26 2.00 -4.36 -0.17 -2.40 121.20 115.46 1xtc s ILE 40 Ca 0.17 -0.37 0.03 0.00 -0.26 0.00 0.00 60.65 60.21 1xtc s ILE 40 Cb -0.10 -0.32 -0.05 0.00 1.25 0.00 0.00 42.46 43.23 1xtc s ILE 40 CO 0.09 -0.21 0.03 0.42 0.24 0.00 0.00 174.94 175.51 1xtc s THR 41 N -0.70 1.02 0.12 8.37 -4.23 -1.19 -1.71 115.64 117.32 1xtc s THR 41 Ca -0.08 -2.02 0.10 0.00 -1.18 0.00 0.00 61.69 58.51 1xtc s THR 41 Cb -0.05 -2.51 -0.04 0.00 1.34 0.00 0.00 72.50 71.25 1xtc s THR 41 CO 0.01 -0.19 -0.25 -0.36 -0.54 0.00 0.00 174.62 173.29 1xtc s PHE 42 N -3.43 2.36 0.45 3.99 0.40 0.13 -0.27 117.98 121.62 1xtc s PHE 42 Ca 0.32 -0.35 0.14 0.00 -0.60 0.00 0.00 56.93 56.44 1xtc s PHE 42 Cb 0.07 -1.28 1.07 0.00 0.51 0.00 0.00 43.02 43.39 1xtc s PHE 42 CO 0.11 0.34 2.03 1.57 0.70 0.00 0.00 175.22 179.97 1xtc h LYS 43 N 3.89 0.32 -0.78 0.44 2.10 -1.88 -1.38 116.57 119.28 1xtc h LYS 43 Ca -0.51 -0.02 0.17 0.00 -2.00 0.00 0.00 60.65 58.29 1xtc h LYS 43 Cb 1.17 -0.07 -0.05 0.00 -0.90 0.00 0.00 32.23 32.38 1xtc h LYS 43 CO 0.41 0.21 0.52 -2.95 -2.00 0.00 0.00 179.45 175.64 1xtc h ASN 44 N 0.33 0.33 0.00 7.07 7.08 -1.97 -3.44 115.58 124.98 1xtc h ASN 44 Ca 0.20 0.02 0.00 0.00 -3.08 0.00 0.00 56.30 53.45 1xtc h ASN 44 Cb 0.38 -0.04 0.00 0.00 -2.08 0.00 0.00 38.32 36.58 1xtc h ASN 44 CO -0.05 0.16 0.00 0.61 -2.08 0.00 0.00 177.43 176.08 1xtc n GLY 45 N -1.54 0.98 3.78 9.14 0.00 -0.52 -5.13 105.19 111.89 1xtc n GLY 45 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 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 2.39 -2.59 4.61 0.00 -1.23 -4.73 120.51 118.97 1xtc n ALA 46 Ca 0.00 0.33 -0.21 0.00 0.00 0.00 0.00 53.44 53.56 1xtc n ALA 46 Cb 0.00 -2.42 -0.12 0.00 0.00 0.00 0.00 19.45 16.90 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 -1.12 1.48 0.10 0.00 1.09 -1.26 0.20 121.20 121.68 1xtc s ILE 47 Ca 0.54 -1.50 -0.22 0.00 -1.10 0.00 0.00 60.65 58.36 1xtc s ILE 47 Cb -0.47 -1.41 0.06 0.00 -1.06 0.00 0.00 42.46 39.58 1xtc s ILE 47 CO 0.64 -0.17 0.54 -0.36 -0.10 0.00 0.00 174.94 175.49 1xtc s PHE 48 N -1.35 -0.45 0.30 3.97 0.08 -0.70 -4.30 117.98 115.54 1xtc s PHE 48 Ca 0.04 0.36 0.06 0.00 0.12 0.00 0.00 56.93 57.51 1xtc s PHE 48 Cb -0.09 0.42 -0.06 0.00 -0.57 0.00 0.00 43.02 42.71 1xtc s PHE 48 CO 0.04 -0.73 -0.01 1.14 -0.10 0.00 0.00 175.22 175.55 1xtc s GLN 49 N -3.10 1.62 -0.31 0.44 -2.07 -0.99 -1.00 119.66 114.24 1xtc s GLN 49 Ca -0.02 -1.85 0.01 0.00 -1.82 0.00 0.00 55.36 51.68 1xtc s GLN 49 Cb -0.00 -1.10 0.10 0.00 -1.09 0.00 0.00 33.01 30.91 1xtc s GLN 49 CO -0.07 -0.04 0.07 0.08 -1.32 0.00 0.00 175.29 174.00 1xtc s VAL 50 N -3.08 1.37 0.35 3.63 1.01 0.20 -1.93 120.40 121.95 1xtc s VAL 50 Ca 0.32 -1.67 -0.27 0.00 0.00 0.00 0.00 61.98 60.36 1xtc s VAL 50 Cb 0.06 -1.99 -0.12 0.00 0.00 0.00 0.00 36.38 34.33 1xtc s VAL 50 CO 0.14 -0.59 1.17 -0.62 0.00 0.00 0.00 175.10 175.20 1xtc n GLU 51 N 4.65 1.80 -2.11 2.72 1.02 -1.26 -2.69 120.64 124.76 1xtc n GLU 51 Ca -0.01 0.63 -0.43 0.00 -0.02 0.00 0.00 57.16 57.34 1xtc n GLU 51 Cb 0.42 -2.16 -0.03 0.00 -0.02 0.00 0.00 31.44 29.65 1xtc n GLU 51 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1xtc s VAL 52 N -1.12 3.75 0.99 2.62 0.11 -1.26 -4.85 120.40 120.64 1xtc s VAL 52 Ca 0.58 0.90 -0.16 0.00 -2.93 0.00 0.00 61.98 60.37 1xtc s VAL 52 Cb -0.60 -3.61 -0.02 0.00 -1.53 0.00 0.00 36.38 30.62 1xtc s VAL 52 CO 0.61 -0.12 -0.11 -2.65 -3.33 0.00 0.00 175.10 169.49 1xtc n PRO 53 N 7.12 -0.38 -0.06 1.54 -0.02 -1.26 -5.01 135.00 136.92 1xtc n PRO 53 Ca 0.17 -0.09 0.00 0.00 -2.02 0.00 0.00 63.50 61.56 1xtc n PRO 53 Cb 0.44 -1.54 0.00 0.00 -0.02 0.00 0.00 33.50 32.37 1xtc n PRO 53 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1xtc n SER 54 N 0.25 0.00 0.00 2.55 7.64 -1.26 -5.06 113.62 117.74 1xtc n SER 54 Ca 0.03 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.91 1xtc n SER 54 Cb 0.57 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.77 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 3.00 0.00 0.12 6.43 7.64 -1.26 -4.36 113.62 125.19 1xtc n SER 55 Ca 0.00 0.00 0.03 0.00 1.01 0.00 0.00 58.87 59.91 1xtc n SER 55 Cb 0.00 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.21 1xtc n SER 55 CO 0.00 0.00 0.00 0.06 -3.01 0.00 0.00 175.04 172.09 1xtc h GLN 56 N 0.00 0.00 -5.90 1.43 -0.00 -2.01 -3.43 115.11 105.21 1xtc h GLN 56 Ca 0.00 0.00 -0.65 0.00 -0.00 0.00 0.00 58.65 58.00 1xtc h GLN 56 Cb 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 27.48 27.38 1xtc h GLN 56 CO 0.00 0.41 1.79 -1.01 -0.00 0.00 0.00 178.83 180.01 1xtc s HIS 57 N -2.99 2.70 0.11 0.06 3.76 -1.26 -4.99 115.29 112.69 1xtc s HIS 57 Ca 0.03 -1.27 -0.34 0.00 -0.15 0.00 0.00 55.06 53.33 1xtc s HIS 57 Cb 0.08 -4.70 -0.18 0.00 1.11 0.00 0.00 32.58 28.89 1xtc s HIS 57 CO 0.76 -1.84 0.81 0.44 -0.85 0.00 0.00 174.74 174.06 1xtc n ILE 58 N 6.52 1.04 -0.19 0.60 -5.35 -1.26 -4.49 119.36 116.24 1xtc n ILE 58 Ca 0.40 -0.26 0.16 0.00 -0.27 0.00 0.00 62.75 62.78 1xtc n ILE 58 Cb 0.48 -0.07 0.25 0.00 -1.74 0.00 0.00 39.64 38.57 1xtc n ILE 58 CO 0.00 0.00 0.00 -0.90 -1.76 0.00 0.00 176.55 173.89 1xtc n ASP 59 N 1.77 0.00 -0.03 7.28 5.68 -1.26 0.10 116.55 130.10 1xtc n ASP 59 Ca 0.19 0.35 -0.15 0.00 -0.50 0.00 0.00 54.79 54.68 1xtc n ASP 59 Cb 0.18 -0.15 -0.11 0.00 -1.14 0.00 0.00 41.12 39.89 1xtc n ASP 59 CO 0.00 0.00 0.00 0.77 -1.33 0.00 0.00 177.20 176.64 1xtc h SER 60 N 0.00 0.26 0.00 -1.12 4.64 -2.02 -3.29 113.55 112.02 1xtc h SER 60 Ca 0.29 -0.74 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 1xtc h SER 60 Cb 1.36 -0.08 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 1xtc h SER 60 CO -0.00 0.97 0.00 0.00 -0.87 0.00 0.00 176.83 176.93 1xtc n GLN 61 N -4.49 0.85 0.04 4.77 6.02 0.11 -3.46 117.38 121.23 1xtc n GLN 61 Ca -0.09 0.00 -0.13 0.00 -0.01 0.00 0.00 57.00 56.77 1xtc n GLN 61 Cb 0.50 -1.23 -0.09 0.00 1.02 0.00 0.00 30.24 30.44 1xtc n GLN 61 CO 0.00 0.00 0.00 0.87 -1.01 0.00 0.00 177.06 176.92 1xtc h LYS 62 N 0.00 -0.12 -0.35 -1.09 1.57 -1.66 0.11 116.57 115.03 1xtc h LYS 62 Ca 0.00 0.01 0.10 0.00 -1.87 0.00 0.00 60.65 58.89 1xtc h LYS 62 Cb 0.00 0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.32 1xtc h LYS 62 CO 0.00 0.28 0.29 0.87 -0.57 0.00 0.00 179.45 180.32 1xtc h LYS 63 N -0.56 0.00 0.19 3.15 1.57 -1.79 0.31 116.57 119.44 1xtc h LYS 63 Ca -0.01 0.00 -0.31 0.00 -1.87 0.00 0.00 60.65 58.46 1xtc h LYS 63 Cb 0.46 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.79 1xtc h LYS 63 CO 0.02 0.00 -1.41 0.00 -0.57 0.00 0.00 179.45 177.49 1xtc h ALA 64 N 1.75 -0.02 0.08 3.86 0.00 -1.67 -2.79 119.26 120.48 1xtc h ALA 64 Ca 0.16 -0.90 0.02 0.00 0.00 0.00 0.00 54.91 54.20 1xtc h ALA 64 Cb 0.73 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.62 1xtc h ALA 64 CO -0.00 0.85 -0.27 0.82 0.00 0.00 0.00 179.25 180.65 1xtc h ILE 65 N 0.11 0.41 -0.76 0.00 2.04 0.14 -2.95 117.51 116.50 1xtc h ILE 65 Ca -0.21 0.00 0.07 0.00 1.00 0.00 0.00 64.86 65.72 1xtc h ILE 65 Cb 2.08 0.41 -0.06 0.00 -0.74 0.00 0.00 36.82 38.51 1xtc h ILE 65 CO 0.24 0.00 0.44 -0.33 0.00 0.00 0.00 178.15 178.50 1xtc h GLU 66 N -0.45 0.76 -0.07 2.37 4.39 -1.57 -2.53 114.58 117.47 1xtc h GLU 66 Ca 0.04 -0.05 0.04 0.00 0.34 0.00 0.00 59.36 59.73 1xtc h GLU 66 Cb 0.50 -0.17 -0.06 0.00 -0.10 0.00 0.00 28.75 28.92 1xtc h GLU 66 CO -0.18 0.50 -0.41 -0.09 -1.16 0.00 0.00 179.01 177.67 1xtc h ARG 67 N 0.78 -0.50 0.00 2.33 2.43 -1.33 -2.33 114.38 115.76 1xtc h ARG 67 Ca 0.35 0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.55 1xtc h ARG 67 Cb 0.24 0.11 0.00 0.00 -0.42 0.00 0.00 29.97 29.91 1xtc h ARG 67 CO -0.20 -0.34 0.00 1.98 -1.51 0.00 0.00 179.97 179.90 1xtc h MET 68 N -0.52 0.00 0.00 0.20 4.05 -1.31 -1.81 114.93 115.53 1xtc h MET 68 Ca 0.06 0.00 -0.16 0.00 -0.28 0.00 0.00 59.70 59.33 1xtc h MET 68 Cb 0.63 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.41 1xtc h MET 68 CO -0.36 0.00 -0.74 0.87 0.23 0.00 0.00 176.91 176.91 1xtc h LYS 69 N 0.00 0.00 0.00 0.39 1.57 -1.10 -2.44 116.57 114.98 1xtc h LYS 69 Ca 0.00 0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 58.65 1xtc h LYS 69 Cb 0.26 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.55 1xtc h LYS 69 CO 0.00 0.74 -0.61 -0.44 -0.57 0.00 0.00 179.45 178.57 1xtc h ASP 70 N 0.00 0.00 0.62 0.86 5.19 -1.35 -2.63 116.42 119.12 1xtc h ASP 70 Ca -0.01 0.00 -0.28 0.00 -0.62 0.00 0.00 57.03 56.13 1xtc h ASP 70 Cb 1.42 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.93 1xtc h ASP 70 CO 0.10 0.61 -1.28 0.74 -3.12 0.00 0.00 179.24 176.28 1xtc h THR 71 N 0.00 1.45 -0.38 0.35 2.02 -1.34 -3.20 112.91 111.82 1xtc h THR 71 Ca -0.01 -3.04 -0.15 0.00 0.77 0.00 0.00 66.41 63.98 1xtc h THR 71 Cb 1.24 2.91 -0.01 0.00 -1.74 0.00 0.00 68.15 70.55 1xtc h THR 71 CO 0.08 0.88 -0.36 -0.07 0.37 0.00 0.00 175.52 176.42 1xtc h LEU 72 N 0.07 0.94 0.30 2.58 3.38 -1.37 -1.92 115.31 119.30 1xtc h LEU 72 Ca -0.15 -0.42 -0.01 0.00 0.09 0.00 0.00 57.88 57.39 1xtc h LEU 72 Cb 1.97 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 42.46 1xtc h LEU 72 CO 0.19 1.20 -0.14 -0.09 0.09 0.00 0.00 178.44 179.69 1xtc h ARG 73 N 0.73 -0.39 0.00 1.13 2.43 -1.62 -2.43 114.38 114.23 1xtc h ARG 73 Ca 0.07 0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.26 1xtc h ARG 73 Cb 0.94 0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 30.58 1xtc h ARG 73 CO 0.09 -0.05 -0.02 0.97 -1.51 0.00 0.00 179.97 179.45 1xtc h ILE 74 N -0.91 0.99 -0.24 1.20 6.09 -1.64 -1.16 117.51 121.84 1xtc h ILE 74 Ca -0.04 -0.06 -0.16 0.00 -1.37 0.00 0.00 64.86 63.23 1xtc h ILE 74 Cb 0.51 1.03 -0.01 0.00 0.47 0.00 0.00 36.82 38.83 1xtc h ILE 74 CO 0.07 0.02 -0.50 0.00 -3.07 0.00 0.00 178.15 174.66 1xtc h ALA 75 N 1.98 0.66 0.75 0.18 0.00 -1.27 -1.49 119.26 120.07 1xtc h ALA 75 Ca -0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 54.91 54.38 1xtc h ALA 75 Cb 0.03 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 1xtc h ALA 75 CO 0.00 0.68 -0.47 -0.92 0.00 0.00 0.00 179.25 178.54 1xtc h TYR 76 N 0.53 -1.26 -0.09 0.00 3.20 -0.73 2.72 116.97 121.34 1xtc h TYR 76 Ca 0.02 -0.01 0.02 0.00 3.14 0.00 0.00 58.73 61.90 1xtc h TYR 76 Cb 1.06 0.45 -0.02 0.00 1.54 0.00 0.00 36.73 39.76 1xtc h TYR 76 CO 0.05 -0.70 -0.04 -0.07 -1.64 0.00 0.00 178.16 175.77 1xtc h LEU 77 N -1.14 -0.13 0.00 2.82 4.07 -1.34 -2.93 115.31 116.65 1xtc h LEU 77 Ca -0.10 0.03 0.00 0.00 0.08 0.00 0.00 57.88 57.89 1xtc h LEU 77 Cb 0.92 0.08 0.00 0.00 1.08 0.00 0.00 40.66 42.74 1xtc h LEU 77 CO 0.09 -0.05 0.00 1.07 -1.08 0.00 0.00 178.44 178.47 1xtc n THR 78 N -5.16 0.12 -2.10 0.22 5.66 -0.56 -4.91 114.28 107.53 1xtc n THR 78 Ca -0.05 0.03 -0.02 0.00 -3.05 0.00 0.00 64.05 60.96 1xtc n THR 78 Cb 0.09 -0.58 0.00 0.00 -1.55 0.00 0.00 70.33 68.29 1xtc n THR 78 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1xtc n GLU 79 N -1.26 -0.23 0.00 1.09 1.02 -1.11 -5.02 120.64 115.13 1xtc n GLU 79 Ca 0.13 0.10 0.00 0.00 -0.02 0.00 0.00 57.16 57.37 1xtc n GLU 79 Cb 0.20 -3.61 0.00 0.00 -0.02 0.00 0.00 31.44 28.01 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 -1.29 0.00 0.00 0.62 0.00 0.91 -4.81 120.51 115.94 1xtc n ALA 80 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 1xtc n ALA 80 Cb 0.52 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.97 1xtc n ALA 80 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1xtc n LYS 81 N 13.80 0.00 -4.00 0.00 3.00 -1.25 -5.00 118.16 124.72 1xtc n LYS 81 Ca 0.00 0.00 -0.36 0.00 -0.00 0.00 0.00 58.31 57.95 1xtc n LYS 81 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 35.03 34.96 1xtc n LYS 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 1xtc s VAL 82 N 0.00 5.22 -0.11 3.15 0.11 -0.86 -3.82 120.40 124.09 1xtc s VAL 82 Ca 0.00 0.07 -0.06 0.00 -2.93 0.00 0.00 61.98 59.06 1xtc s VAL 82 Cb 0.00 -3.27 -0.02 0.00 -1.53 0.00 0.00 36.38 31.56 1xtc s VAL 82 CO 0.00 0.59 -0.11 -0.08 -3.33 0.00 0.00 175.10 172.17 1xtc h GLU 83 N 4.93 0.00 -3.81 1.54 4.81 -1.76 -2.13 114.58 118.16 1xtc h GLU 83 Ca -0.54 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 58.60 1xtc h GLU 83 Cb 1.22 0.00 -0.15 0.00 0.63 0.00 0.00 28.75 30.45 1xtc h GLU 83 CO 0.58 0.00 -0.41 -1.59 -0.73 0.00 0.00 179.01 176.86 1xtc s LYS 84 N -1.91 0.78 0.26 1.92 -2.85 -1.24 -1.17 119.74 115.54 1xtc s LYS 84 Ca -0.09 -0.92 0.11 0.00 -1.00 0.00 0.00 55.97 54.07 1xtc s LYS 84 Cb 0.01 0.31 -0.05 0.00 -2.06 0.00 0.00 37.83 36.05 1xtc s LYS 84 CO 0.14 -0.23 -0.11 -0.51 0.10 0.00 0.00 175.35 174.74 1xtc s LEU 85 N -2.69 2.87 -0.33 2.77 2.01 -0.90 -1.96 118.68 120.45 1xtc s LEU 85 Ca 0.03 -0.83 0.03 0.00 0.01 0.00 0.00 54.13 53.38 1xtc s LEU 85 Cb 0.04 -1.41 0.10 0.00 0.01 0.00 0.00 46.19 44.93 1xtc s LEU 85 CO -0.09 0.03 0.04 0.00 1.01 0.00 0.00 176.35 177.34 1xtc s THR 87 N 1.00 4.34 -0.23 0.00 -4.23 -0.13 0.12 115.64 116.51 1xtc s THR 87 Ca 0.09 -0.81 -0.18 0.00 -1.18 0.00 0.00 61.69 59.61 1xtc s THR 87 Cb -0.19 -3.07 -0.03 0.00 1.34 0.00 0.00 72.50 70.55 1xtc s THR 87 CO -0.10 0.15 0.51 0.26 -0.54 0.00 0.00 174.62 174.91 1xtc s TRP 88 N -1.33 3.32 -2.43 3.99 0.51 -0.33 0.22 118.94 122.89 1xtc s TRP 88 Ca 0.27 0.70 0.27 0.00 -2.12 0.00 0.00 56.10 55.22 1xtc s TRP 88 Cb -0.12 -2.69 1.07 0.00 -0.81 0.00 0.00 33.47 30.91 1xtc s TRP 88 CO 0.19 -0.19 1.75 0.27 -0.51 0.00 0.00 176.95 178.46 1xtc n ASN 89 N 5.16 1.41 0.23 2.95 6.94 -0.95 -2.27 115.26 128.72 1xtc n ASN 89 Ca -0.04 -1.50 0.09 0.00 -0.02 0.00 0.00 54.58 53.11 1xtc n ASN 89 Cb 0.50 -0.02 0.53 0.00 -2.36 0.00 0.00 39.78 38.43 1xtc n ASN 89 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 1xtc h ASN 90 N 2.15 0.00 -2.91 0.53 -1.07 -1.94 -3.45 115.58 108.89 1xtc h ASN 90 Ca 0.00 0.00 -0.58 0.00 0.07 0.00 0.00 56.30 55.79 1xtc h ASN 90 Cb 0.46 0.00 -0.16 0.00 -2.07 0.00 0.00 38.32 36.55 1xtc h ASN 90 CO 0.00 0.23 -0.78 -1.59 0.07 0.00 0.00 177.43 175.37 1xtc s LYS 91 N -3.93 1.49 -0.24 4.14 0.00 -1.25 -5.06 119.74 114.89 1xtc s LYS 91 Ca -0.01 -1.60 -0.03 0.00 0.00 0.00 0.00 55.97 54.32 1xtc s LYS 91 Cb 0.12 -1.59 0.08 0.00 0.00 0.00 0.00 37.83 36.44 1xtc s LYS 91 CO 0.64 0.31 0.09 0.99 0.00 0.00 0.00 175.35 177.37 1xtc s THR 92 N -2.26 0.28 0.23 3.79 2.01 -1.26 0.12 115.64 118.55 1xtc s THR 92 Ca 0.23 -0.68 -0.30 0.00 0.31 0.00 0.00 61.69 61.26 1xtc s THR 92 Cb -0.05 -1.03 -0.09 0.00 0.01 0.00 0.00 72.50 71.34 1xtc s THR 92 CO 0.11 -0.45 1.10 -2.16 -0.69 0.00 0.00 174.62 172.52 1xtc s PRO 93 N 1.95 4.62 0.24 4.92 0.04 -1.26 -5.10 135.00 140.41 1xtc s PRO 93 Ca 0.04 1.77 -0.25 0.00 0.04 0.00 0.00 61.00 62.61 1xtc s PRO 93 Cb -0.17 -3.23 -0.16 0.00 0.04 0.00 0.00 34.50 30.99 1xtc s PRO 93 CO -0.19 0.15 0.38 0.72 0.04 0.00 0.00 177.00 178.10 1xtc n HIS 94 N 1.73 -0.87 -3.57 0.56 8.25 0.12 -4.39 115.22 117.05 1xtc n HIS 94 Ca 0.01 0.83 -0.33 0.00 -0.26 0.00 0.00 57.72 57.97 1xtc n HIS 94 Cb 0.45 -1.81 -0.05 0.00 1.12 0.00 0.00 29.99 29.70 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 -1.11 3.71 0.14 -1.41 0.00 -0.96 -2.34 121.76 119.78 1xtc s ALA 95 Ca 0.59 -0.41 -0.25 0.00 0.00 0.00 0.00 51.96 51.89 1xtc s ALA 95 Cb -0.81 -2.27 -0.07 0.00 0.00 0.00 0.00 23.12 19.97 1xtc s ALA 95 CO 0.55 0.59 0.78 0.42 0.00 0.00 0.00 175.76 178.09 1xtc s ILE 96 N -1.57 4.46 0.00 0.00 1.01 -0.81 -1.19 121.20 123.09 1xtc s ILE 96 Ca 0.39 1.70 0.00 0.00 0.00 0.00 0.00 60.65 62.74 1xtc s ILE 96 Cb -0.13 -4.14 0.00 0.00 0.01 0.00 0.00 42.46 38.20 1xtc s ILE 96 CO 0.21 0.48 0.00 0.00 0.00 0.00 0.00 174.94 175.63 1xtc n ALA 97 N 1.93 1.35 -3.61 9.38 0.00 0.33 -4.89 120.51 124.99 1xtc n ALA 97 Ca -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.39 1xtc n ALA 97 Cb 0.49 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.93 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 -0.84 -2.19 -0.05 0.00 0.00 -1.20 -4.98 121.76 112.50 1xtc s ALA 98 Ca 0.00 1.08 -0.24 0.00 0.00 0.00 0.00 51.96 52.80 1xtc s ALA 98 Cb 0.00 0.15 0.05 0.00 0.00 0.00 0.00 23.12 23.32 1xtc s ALA 98 CO 0.00 -0.87 0.52 -1.50 0.00 0.00 0.00 175.76 173.92 1xtc s ILE 99 N -2.39 0.02 0.15 0.00 2.07 -1.26 -1.47 121.20 118.32 1xtc s ILE 99 Ca 0.12 -0.18 0.08 0.00 -1.41 0.00 0.00 60.65 59.26 1xtc s ILE 99 Cb 0.03 -0.83 -0.04 0.00 0.13 0.00 0.00 42.46 41.75 1xtc s ILE 99 CO -0.04 -0.10 -0.09 -0.94 -1.91 0.00 0.00 174.94 171.86 1xtc s SER 100 N -1.09 4.35 -0.15 4.50 1.04 -0.83 -5.03 113.70 116.50 1xtc s SER 100 Ca -0.11 -0.49 -0.04 0.00 0.48 0.00 0.00 55.95 55.79 1xtc s SER 100 Cb -0.02 -0.79 0.05 0.00 0.10 0.00 0.00 66.02 65.36 1xtc s SER 100 CO 0.07 0.13 0.07 -0.32 0.98 0.00 0.00 173.24 174.16 1xtc s MET 101 N -2.62 0.19 -0.26 4.02 1.75 -1.26 -2.35 119.30 118.77 1xtc s MET 101 Ca 0.24 -0.06 0.03 0.00 -1.25 0.00 0.00 55.69 54.65 1xtc s MET 101 Cb -0.10 -1.60 0.06 0.00 2.84 0.00 0.00 34.83 36.03 1xtc s MET 101 CO 0.15 -0.58 -0.09 0.00 -0.65 0.00 0.00 175.02 173.85 1xtc s ALA 102 N 2.08 2.52 0.00 4.11 0.00 -1.25 -4.94 121.76 124.27 1xtc s ALA 102 Ca 0.02 -1.78 0.00 0.00 0.00 0.00 0.00 51.96 50.20 1xtc s ALA 102 Cb -0.15 -1.60 0.00 0.00 0.00 0.00 0.00 23.12 21.37 1xtc s ALA 102 CO -0.08 -1.24 0.00 0.09 0.00 0.00 0.00 175.76 174.54