#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xpp s GLU 8 N 0.00 4.17 0.50 0.00 2.56 -1.26 -5.07 118.70 119.61 1xpp s GLU 8 Ca 0.00 0.72 -0.10 0.00 0.00 0.00 0.00 54.97 55.59 1xpp s GLU 8 Cb 0.00 -3.07 -0.05 0.00 2.00 0.00 0.00 34.13 33.01 1xpp s GLU 8 CO 0.00 0.53 0.88 -1.54 -0.56 0.00 0.00 175.26 174.57 1xpp s SER 9 N -1.41 6.39 0.13 -1.70 1.04 -1.26 -4.76 113.70 112.13 1xpp s SER 9 Ca 0.35 1.22 -0.15 0.00 0.48 0.00 0.00 55.95 57.85 1xpp s SER 9 Cb -0.18 -2.37 0.03 0.00 0.10 0.00 0.00 66.02 63.60 1xpp s SER 9 CO 0.20 -0.60 0.39 -0.94 0.98 0.00 0.00 173.24 173.27 1xpp s SER 10 N -3.69 -0.18 0.12 7.02 1.04 -0.49 -5.01 113.70 112.51 1xpp s SER 10 Ca 0.52 -0.41 -0.03 0.00 0.48 0.00 0.00 55.95 56.51 1xpp s SER 10 Cb -0.10 0.47 -0.03 0.00 0.10 0.00 0.00 66.02 66.46 1xpp s SER 10 CO 0.41 -0.87 0.08 -1.48 0.98 0.00 0.00 173.24 172.36 1xpp s LEU 11 N -2.83 1.74 -0.23 2.42 0.05 -1.26 -0.40 118.68 118.17 1xpp s LEU 11 Ca 0.05 -1.10 -0.13 0.00 0.05 0.00 0.00 54.13 53.00 1xpp s LEU 11 Cb 0.02 0.46 0.07 0.00 -2.05 0.00 0.00 46.19 44.68 1xpp s LEU 11 CO -0.10 -0.73 0.56 -0.60 -0.55 0.00 0.00 176.35 174.93 1xpp s ARG 12 N -4.01 0.57 0.03 1.48 6.06 -0.46 -4.99 118.95 117.62 1xpp s ARG 12 Ca 0.20 1.01 -0.30 0.00 -2.50 0.00 0.00 55.73 54.13 1xpp s ARG 12 Cb 0.07 0.08 -0.06 0.00 0.06 0.00 0.00 34.95 35.10 1xpp s ARG 12 CO -0.01 -0.15 1.36 0.08 -2.50 0.00 0.00 175.30 174.08 1xpp s VAL 13 N 1.44 3.71 0.00 7.11 1.01 -1.26 -0.50 120.40 131.91 1xpp s VAL 13 Ca -0.09 1.14 0.00 0.00 0.00 0.00 0.00 61.98 63.03 1xpp s VAL 13 Cb -0.06 -3.73 0.00 0.00 0.00 0.00 0.00 36.38 32.58 1xpp s VAL 13 CO -0.15 0.03 0.22 2.30 0.00 0.00 0.00 175.10 177.49 1xpp n ILE 14 N 4.44 0.00 -3.58 2.22 -5.35 0.44 -4.92 119.36 112.61 1xpp n ILE 14 Ca 0.12 -0.50 -0.16 0.00 -0.27 0.00 0.00 62.75 61.95 1xpp n ILE 14 Cb 0.44 1.00 -0.07 0.00 -1.74 0.00 0.00 39.64 39.27 1xpp n ILE 14 CO 0.00 0.00 0.00 -0.55 -1.76 0.00 0.00 176.55 174.24 1xpp s SER 15 N -0.56 -0.71 -0.28 7.28 0.15 -1.13 -4.98 113.70 113.48 1xpp s SER 15 Ca 0.00 1.12 0.00 0.00 0.70 0.00 0.00 55.95 57.78 1xpp s SER 15 Cb 0.00 1.06 0.16 0.00 -1.71 0.00 0.00 66.02 65.53 1xpp s SER 15 CO 0.00 -0.41 0.45 -0.75 1.20 0.00 0.00 173.24 173.74 1xpp s LYS 16 N -0.31 0.44 0.27 5.44 2.47 -1.26 -0.86 119.74 125.94 1xpp s LYS 16 Ca -0.05 0.46 0.02 0.00 -1.56 0.00 0.00 55.97 54.84 1xpp s LYS 16 Cb -0.03 -0.15 0.02 0.00 -1.46 0.00 0.00 37.83 36.21 1xpp s LYS 16 CO 0.05 -0.84 0.13 0.39 0.16 0.00 0.00 175.35 175.24 1xpp n GLU 17 N 5.38 1.19 0.00 4.03 -0.58 -0.69 -5.00 120.64 124.97 1xpp n GLU 17 Ca -0.00 -1.82 0.00 0.00 -0.42 0.00 0.00 57.16 54.91 1xpp n GLU 17 Cb 0.50 0.32 0.00 0.00 -0.57 0.00 0.00 31.44 31.69 1xpp n GLU 17 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 1xpp n LYS 18 N -0.96 0.00 -1.15 3.49 4.81 -1.26 -2.45 118.16 120.64 1xpp n LYS 18 Ca -0.05 0.62 -0.05 0.00 -0.87 0.00 0.00 58.31 57.95 1xpp n LYS 18 Cb 0.33 -0.97 0.14 0.00 0.02 0.00 0.00 35.03 34.54 1xpp n LYS 18 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 1xpp n ASN 19 N -2.25 2.93 -3.92 3.14 3.02 -1.26 -4.90 115.26 112.02 1xpp n ASN 19 Ca 0.00 -3.83 -0.09 0.00 -0.03 0.00 0.00 54.58 50.63 1xpp n ASN 19 Cb 0.00 -0.46 -0.08 0.00 -0.61 0.00 0.00 39.78 38.64 1xpp n ASN 19 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 1xpp s SER 20 N -3.37 0.16 -0.06 6.41 1.04 -1.03 -0.84 113.70 116.02 1xpp s SER 20 Ca 0.43 -0.76 -0.18 0.00 0.48 0.00 0.00 55.95 55.92 1xpp s SER 20 Cb 0.39 0.34 0.04 0.00 0.10 0.00 0.00 66.02 66.88 1xpp s SER 20 CO -0.03 -0.74 0.40 -0.51 0.98 0.00 0.00 173.24 173.34 1xpp s ILE 21 N -3.90 0.03 -0.06 -1.02 2.07 -0.36 -1.70 121.20 116.26 1xpp s ILE 21 Ca 0.08 -0.27 0.03 0.00 -1.41 0.00 0.00 60.65 59.09 1xpp s ILE 21 Cb 0.05 -0.68 0.00 0.00 0.13 0.00 0.00 42.46 41.97 1xpp s ILE 21 CO -0.08 -0.15 -0.17 -0.89 -1.91 0.00 0.00 174.94 171.74 1xpp s THR 22 N -0.89 1.44 -0.08 4.00 2.01 -0.04 -1.17 115.64 120.92 1xpp s THR 22 Ca -0.10 -0.68 0.03 0.00 0.31 0.00 0.00 61.69 61.25 1xpp s THR 22 Cb -0.04 -1.27 0.01 0.00 0.01 0.00 0.00 72.50 71.21 1xpp s THR 22 CO 0.04 0.42 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.52 1xpp s VAL 23 N 0.36 1.63 -0.08 3.82 1.01 0.03 -0.42 120.40 126.74 1xpp s VAL 23 Ca -0.11 -0.77 -0.23 0.00 0.00 0.00 0.00 61.98 60.86 1xpp s VAL 23 Cb -0.15 -1.43 -0.03 0.00 0.00 0.00 0.00 36.38 34.77 1xpp s VAL 23 CO 0.04 0.46 0.71 -0.70 0.00 0.00 0.00 175.10 175.62 1xpp s GLU 24 N 0.46 4.41 -0.22 2.72 2.12 0.35 -0.60 118.70 127.94 1xpp s GLU 24 Ca -0.16 0.88 0.01 0.00 0.36 0.00 0.00 54.97 56.06 1xpp s GLU 24 Cb -0.17 -3.47 0.03 0.00 0.26 0.00 0.00 34.13 30.79 1xpp s GLU 24 CO 0.06 0.01 -0.13 -1.64 -0.54 0.00 0.00 175.26 173.02 1xpp s MET 25 N 1.00 2.72 -0.11 4.30 -1.94 -0.08 -1.36 119.30 123.82 1xpp s MET 25 Ca 0.37 -1.03 0.00 0.00 -1.71 0.00 0.00 55.69 53.32 1xpp s MET 25 Cb -0.18 -2.79 -0.02 0.00 2.01 0.00 0.00 34.83 33.86 1xpp s MET 25 CO 0.17 -0.37 -0.11 0.42 -0.01 0.00 0.00 175.02 175.11 1xpp s ILE 26 N 1.24 3.23 -1.75 2.53 1.01 0.46 -3.57 121.20 124.36 1xpp s ILE 26 Ca -0.01 -0.61 -0.00 0.00 0.00 0.00 0.00 60.65 60.03 1xpp s ILE 26 Cb -0.16 -2.35 0.00 0.00 0.01 0.00 0.00 42.46 39.96 1xpp s ILE 26 CO -0.08 0.54 0.05 0.59 0.00 0.00 0.00 174.94 176.04 1xpp n ASN 27 N 3.19 -5.88 -4.92 3.58 3.02 -1.26 -1.39 115.26 111.59 1xpp n ASN 27 Ca -0.18 -0.04 -0.27 0.00 -0.03 0.00 0.00 54.58 54.06 1xpp n ASN 27 Cb 0.53 -4.88 -0.03 0.00 -0.61 0.00 0.00 39.78 34.79 1xpp n ASN 27 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 1xpp s TYR 28 N -3.04 3.48 0.20 3.10 1.51 -1.26 -4.40 117.35 116.94 1xpp s TYR 28 Ca 0.02 0.48 -0.31 0.00 -1.01 0.00 0.00 57.07 56.25 1xpp s TYR 28 Cb -0.01 -1.98 -0.11 0.00 -0.11 0.00 0.00 41.96 39.75 1xpp s TYR 28 CO 0.03 0.23 1.61 -0.51 -1.11 0.00 0.00 175.55 175.80 1xpp s ASP 29 N -3.33 6.50 0.40 2.29 1.11 -1.26 -4.91 116.67 117.47 1xpp s ASP 29 Ca 0.41 2.74 0.17 0.00 0.18 0.00 0.00 52.55 56.05 1xpp s ASP 29 Cb -0.11 -2.60 1.05 0.00 1.07 0.00 0.00 42.92 42.33 1xpp s ASP 29 CO 0.31 -0.87 1.82 0.78 1.18 0.00 0.00 175.17 178.39 1xpp h ASN 30 N 6.41 0.46 -0.85 0.27 -0.26 -2.01 -1.47 115.58 118.13 1xpp h ASN 30 Ca -0.44 0.06 0.06 0.00 -0.56 0.00 0.00 56.30 55.42 1xpp h ASN 30 Cb 1.21 -0.02 -0.06 0.00 -1.06 0.00 0.00 38.32 38.39 1xpp h ASN 30 CO 0.90 0.15 0.53 0.74 -1.06 0.00 0.00 177.43 178.69 1xpp h THR 31 N 0.44 1.06 -0.53 2.81 2.02 -2.00 -2.05 112.91 114.66 1xpp h THR 31 Ca 0.52 -0.34 0.05 0.00 0.77 0.00 0.00 66.41 67.41 1xpp h THR 31 Cb 1.26 -0.01 -0.05 0.00 -1.74 0.00 0.00 68.15 67.62 1xpp h THR 31 CO -0.24 0.18 0.27 0.25 0.37 0.00 0.00 175.52 176.36 1xpp h LEU 32 N 0.98 0.40 -0.45 2.58 6.46 -1.65 -0.52 115.31 123.10 1xpp h LEU 32 Ca 0.36 0.03 -0.04 0.00 -0.12 0.00 0.00 57.88 58.12 1xpp h LEU 32 Cb 0.14 -0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 40.00 1xpp h LEU 32 CO -0.16 0.27 0.14 -0.07 -0.62 0.00 0.00 178.44 178.00 1xpp h LEU 33 N 0.53 0.66 -0.52 2.25 3.38 -1.33 -0.01 115.31 120.27 1xpp h LEU 33 Ca 0.23 -0.21 -0.13 0.00 0.09 0.00 0.00 57.88 57.86 1xpp h LEU 33 Cb 0.14 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 1xpp h LEU 33 CO -0.16 0.69 -0.25 0.03 0.09 0.00 0.00 178.44 178.84 1xpp h ARG 34 N 0.59 0.93 -0.65 1.13 3.08 -1.22 -1.81 114.38 116.44 1xpp h ARG 34 Ca 0.15 -0.41 -0.04 0.00 0.07 0.00 0.00 59.98 59.74 1xpp h ARG 34 Cb 0.27 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.26 1xpp h ARG 34 CO -0.00 1.07 0.24 1.15 -1.07 0.00 0.00 179.97 181.36 1xpp h THR 35 N 0.79 1.24 -0.39 2.04 2.02 -0.91 0.28 112.91 117.99 1xpp h THR 35 Ca 0.10 -0.78 -0.00 0.00 0.77 0.00 0.00 66.41 66.49 1xpp h THR 35 Cb 0.82 0.53 -0.02 0.00 -1.74 0.00 0.00 68.15 67.74 1xpp h THR 35 CO 0.07 0.31 0.24 0.25 0.37 0.00 0.00 175.52 176.76 1xpp h LEU 36 N 0.93 0.46 -0.43 2.58 5.85 -0.78 -0.49 115.31 123.43 1xpp h LEU 36 Ca 0.22 -0.04 -0.06 0.00 0.84 0.00 0.00 57.88 58.83 1xpp h LEU 36 Cb 0.24 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.14 1xpp h LEU 36 CO -0.01 0.36 0.02 0.58 -0.34 0.00 0.00 178.44 179.05 1xpp h VAL 37 N 0.51 1.26 -0.75 1.05 2.07 -1.05 -0.53 116.25 118.80 1xpp h VAL 37 Ca 0.14 -0.99 0.10 0.00 0.82 0.00 0.00 66.70 66.77 1xpp h VAL 37 Cb -0.02 1.06 -0.07 0.00 -1.52 0.00 0.00 31.29 30.74 1xpp h VAL 37 CO -0.03 0.34 0.39 -0.08 0.02 0.00 0.00 177.57 178.21 1xpp h GLU 38 N 0.58 0.64 -0.32 1.57 4.81 -0.69 -0.32 114.58 120.84 1xpp h GLU 38 Ca 0.12 -0.04 -0.05 0.00 -0.13 0.00 0.00 59.36 59.26 1xpp h GLU 38 Cb 0.46 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.68 1xpp h GLU 38 CO 0.02 0.42 0.00 1.49 -0.73 0.00 0.00 179.01 180.21 1xpp h GLU 39 N 0.66 0.57 -0.42 1.92 4.57 -0.72 -3.02 114.58 118.13 1xpp h GLU 39 Ca 0.37 -0.18 -0.04 0.00 -1.18 0.00 0.00 59.36 58.33 1xpp h GLU 39 Cb 0.39 -0.05 -0.02 0.00 -0.16 0.00 0.00 28.75 28.90 1xpp h GLU 39 CO -0.27 0.70 0.09 0.82 -1.18 0.00 0.00 179.01 179.17 1xpp h ILE 40 N 0.38 1.19 0.00 2.32 2.04 -0.40 -1.74 117.51 121.31 1xpp h ILE 40 Ca 0.09 -0.70 0.00 0.00 1.00 0.00 0.00 64.86 65.25 1xpp h ILE 40 Cb 0.44 0.77 0.00 0.00 -0.74 0.00 0.00 36.82 37.29 1xpp h ILE 40 CO 0.02 0.26 0.00 0.18 0.00 0.00 0.00 178.15 178.60 1xpp n LEU 41 N -4.31 0.46 0.07 1.44 4.77 -0.19 -1.99 117.00 117.24 1xpp n LEU 41 Ca 0.03 0.67 0.13 0.00 -0.03 0.00 0.00 56.01 56.81 1xpp n LEU 41 Cb 0.21 -0.67 0.40 0.00 -2.33 0.00 0.00 43.42 41.03 1xpp n LEU 41 CO 0.39 -0.70 0.78 0.29 -1.33 0.00 0.00 177.39 176.82 1xpp n LYS 42 N -2.07 0.19 -2.60 3.23 5.02 -0.65 -4.84 118.16 116.44 1xpp n LYS 42 Ca 0.00 0.13 -0.43 0.00 -2.02 0.00 0.00 58.31 56.00 1xpp n LYS 42 Cb 0.10 -1.69 -0.02 0.00 -0.02 0.00 0.00 35.03 33.40 1xpp n LYS 42 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1xpp s ASP 43 N -4.03 7.13 0.07 4.39 3.68 -0.84 -4.93 116.67 122.14 1xpp s ASP 43 Ca 0.11 1.59 0.17 0.00 2.13 0.00 0.00 52.55 56.54 1xpp s ASP 43 Cb 0.14 -2.55 0.72 0.00 -1.45 0.00 0.00 42.92 39.78 1xpp s ASP 43 CO 0.61 -0.56 1.53 -0.90 0.13 0.00 0.00 175.17 175.98 1xpp n ASP 44 N 5.50 0.18 -0.22 -0.34 5.68 -1.26 -1.88 116.55 124.21 1xpp n ASP 44 Ca 0.11 0.54 0.13 0.00 -0.50 0.00 0.00 54.79 55.07 1xpp n ASP 44 Cb 0.47 -0.58 0.43 0.00 -1.14 0.00 0.00 41.12 40.29 1xpp n ASP 44 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1xpp n GLN 45 N -1.70 0.82 -3.50 0.11 6.02 -1.26 -4.89 117.38 112.99 1xpp n GLN 45 Ca 0.03 -0.45 -0.37 0.00 -0.01 0.00 0.00 57.00 56.21 1xpp n GLN 45 Cb 0.19 -1.49 -0.07 0.00 1.02 0.00 0.00 30.24 29.89 1xpp n GLN 45 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 1xpp s VAL 46 N -2.49 5.28 -0.20 5.09 1.01 -0.79 0.59 120.40 128.89 1xpp s VAL 46 Ca 0.25 0.63 -0.18 0.00 0.00 0.00 0.00 61.98 62.69 1xpp s VAL 46 Cb 0.19 -3.67 -0.20 0.00 0.00 0.00 0.00 36.38 32.71 1xpp s VAL 46 CO 0.51 0.39 0.18 -0.67 0.00 0.00 0.00 175.10 175.50 1xpp n ASP 47 N 3.51 1.92 -3.78 3.32 -0.08 0.17 -4.74 116.55 116.86 1xpp n ASP 47 Ca -0.11 0.37 -0.13 0.00 -1.51 0.00 0.00 54.79 53.41 1xpp n ASP 47 Cb 0.52 -0.93 -0.10 0.00 2.34 0.00 0.00 41.12 42.95 1xpp n ASP 47 CO 0.00 0.00 0.00 -1.61 0.12 0.00 0.00 177.20 175.71 1xpp s GLU 48 N -2.41 0.52 -0.11 -0.67 2.02 -0.56 -4.98 118.70 112.51 1xpp s GLU 48 Ca -0.29 -0.01 -0.05 0.00 0.02 0.00 0.00 54.97 54.64 1xpp s GLU 48 Cb 0.07 0.23 0.05 0.00 0.10 0.00 0.00 34.13 34.58 1xpp s GLU 48 CO 0.61 -0.12 0.26 0.00 0.02 0.00 0.00 175.26 176.03 1xpp s ALA 49 N -0.79 -0.59 0.01 5.21 0.00 -1.26 -0.58 121.76 123.76 1xpp s ALA 49 Ca -0.09 1.01 0.01 0.00 0.00 0.00 0.00 51.96 52.89 1xpp s ALA 49 Cb -0.04 -0.75 -0.01 0.00 0.00 0.00 0.00 23.12 22.32 1xpp s ALA 49 CO 0.02 -0.31 -0.03 1.03 0.00 0.00 0.00 175.76 176.47 1xpp s ARG 50 N 1.56 0.27 0.13 0.00 1.81 -0.19 -4.95 118.95 117.58 1xpp s ARG 50 Ca -0.07 -0.32 0.05 0.00 -1.72 0.00 0.00 55.73 53.68 1xpp s ARG 50 Cb -0.11 -0.13 -0.04 0.00 -0.45 0.00 0.00 34.95 34.22 1xpp s ARG 50 CO -0.09 0.03 0.07 1.52 -0.68 0.00 0.00 175.30 176.15 1xpp s TYR 51 N -0.60 3.08 -0.22 -0.53 -0.85 -1.26 -1.38 117.35 115.60 1xpp s TYR 51 Ca -0.05 -0.01 -0.01 0.00 -0.52 0.00 0.00 57.07 56.48 1xpp s TYR 51 Cb -0.04 -1.52 0.06 0.00 0.38 0.00 0.00 41.96 40.83 1xpp s TYR 51 CO -0.00 0.51 -0.01 0.71 -1.52 0.00 0.00 175.55 175.24 1xpp s TYR 52 N -1.57 1.81 0.05 -3.49 1.51 0.21 -4.99 117.35 110.89 1xpp s TYR 52 Ca 0.29 -1.38 0.00 0.00 -1.01 0.00 0.00 57.07 54.97 1xpp s TYR 52 Cb -0.11 -1.35 0.00 0.00 -0.11 0.00 0.00 41.96 40.39 1xpp s TYR 52 CO 0.21 -0.71 0.00 -0.89 -1.11 0.00 0.00 175.55 173.06 1xpp n ILE 53 N 4.83 0.57 0.65 2.71 5.41 -1.26 -1.85 119.36 130.41 1xpp n ILE 53 Ca -0.11 0.19 0.11 0.00 1.00 0.00 0.00 62.75 63.94 1xpp n ILE 53 Cb 0.45 -1.23 -0.02 0.00 -0.71 0.00 0.00 39.64 38.14 1xpp n ILE 53 CO 0.00 0.00 0.00 2.29 0.00 0.00 0.00 176.55 178.84 1xpp n LYS 54 N -2.98 0.23 -4.31 0.38 2.85 -1.26 -4.75 118.16 108.32 1xpp n LYS 54 Ca 0.00 -0.02 -0.19 0.00 -1.05 0.00 0.00 58.31 57.04 1xpp n LYS 54 Cb 0.00 -1.55 -0.15 0.00 -0.65 0.00 0.00 35.03 32.67 1xpp n LYS 54 CO 0.00 0.00 0.00 -1.01 -0.05 0.00 0.00 177.40 176.34 1xpp s HIS 55 N -3.17 0.81 0.00 5.58 3.76 -1.26 -4.53 115.29 116.48 1xpp s HIS 55 Ca 0.04 -0.19 0.00 0.00 -0.15 0.00 0.00 55.06 54.76 1xpp s HIS 55 Cb 0.15 -0.58 0.00 0.00 1.11 0.00 0.00 32.58 33.26 1xpp s HIS 55 CO 0.82 -0.08 0.00 -0.35 -0.85 0.00 0.00 174.74 174.28 1xpp n PRO 56 N 3.28 0.74 -2.57 8.40 -0.04 -1.26 -4.61 135.00 138.94 1xpp n PRO 56 Ca -0.18 0.00 -0.43 0.00 -0.04 0.00 0.00 63.50 62.85 1xpp n PRO 56 Cb 0.55 0.00 -0.02 0.00 -0.04 0.00 0.00 33.50 33.99 1xpp n PRO 56 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1xpp s VAL 57 N -0.25 4.19 0.05 0.52 1.01 -1.26 -4.85 120.40 119.81 1xpp s VAL 57 Ca 0.00 1.23 0.01 0.00 0.00 0.00 0.00 61.98 63.21 1xpp s VAL 57 Cb 0.00 -4.53 -0.03 0.00 0.00 0.00 0.00 36.38 31.81 1xpp s VAL 57 CO 0.00 -0.93 -0.05 0.27 0.00 0.00 0.00 175.10 174.39 1xpp s ILE 58 N 4.52 0.39 0.14 2.22 -4.36 -1.26 -5.07 121.20 117.79 1xpp s ILE 58 Ca 0.50 -1.45 -0.13 0.00 -0.26 0.00 0.00 60.65 59.31 1xpp s ILE 58 Cb -0.08 -1.03 0.01 0.00 1.25 0.00 0.00 42.46 42.60 1xpp s ILE 58 CO 0.31 -0.70 1.61 0.44 0.24 0.00 0.00 174.94 176.84 1xpp h ASP 59 N 3.79 0.79 -5.00 4.36 3.32 -1.96 -3.45 116.42 118.27 1xpp h ASP 59 Ca -0.34 -0.29 -0.14 0.00 0.02 0.00 0.00 57.03 56.28 1xpp h ASP 59 Cb 1.18 -0.21 -0.20 0.00 0.22 0.00 0.00 39.33 40.32 1xpp h ASP 59 CO 0.53 0.88 -0.53 0.20 -1.72 0.00 0.00 179.24 178.61 1xpp s ASN 60 N -6.26 0.09 0.61 6.45 0.01 -1.26 -5.14 114.94 109.43 1xpp s ASN 60 Ca -0.13 -0.31 -0.18 0.00 -0.71 0.00 0.00 52.86 51.53 1xpp s ASN 60 Cb 0.11 0.19 -0.06 0.00 0.41 0.00 0.00 41.25 41.91 1xpp s ASN 60 CO 0.81 -0.39 0.77 -2.65 -1.51 0.00 0.00 177.10 174.13 1xpp n PRO 61 N 1.34 0.68 -4.15 -0.60 -0.02 -1.23 -4.80 135.00 126.22 1xpp n PRO 61 Ca -0.22 0.27 -0.16 0.00 -2.02 0.00 0.00 63.50 61.36 1xpp n PRO 61 Cb 0.56 -1.97 -0.12 0.00 -0.02 0.00 0.00 33.50 31.95 1xpp n PRO 61 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 1xpp s GLN 62 N -2.54 0.77 0.05 -0.52 -0.21 -0.77 -0.90 119.66 115.54 1xpp s GLN 62 Ca 0.73 -0.97 0.09 0.00 0.02 0.00 0.00 55.36 55.22 1xpp s GLN 62 Cb -0.42 -0.64 -0.03 0.00 1.00 0.00 0.00 33.01 32.92 1xpp s GLN 62 CO 0.50 0.13 -0.24 0.96 -2.12 0.00 0.00 175.29 174.52 1xpp s ILE 63 N -1.61 1.96 -0.06 1.08 -4.36 0.23 -0.62 121.20 117.83 1xpp s ILE 63 Ca -0.02 -1.36 0.03 0.00 -0.26 0.00 0.00 60.65 59.05 1xpp s ILE 63 Cb -0.08 -1.70 0.01 0.00 1.25 0.00 0.00 42.46 41.94 1xpp s ILE 63 CO 0.01 0.27 -0.14 -0.47 0.24 0.00 0.00 174.94 174.85 1xpp s TYR 64 N -0.84 1.58 -0.05 1.37 5.04 -0.48 -0.79 117.35 123.19 1xpp s TYR 64 Ca 0.10 -0.54 0.01 0.00 -2.44 0.00 0.00 57.07 54.21 1xpp s TYR 64 Cb -0.10 -1.11 0.02 0.00 0.35 0.00 0.00 41.96 41.12 1xpp s TYR 64 CO 0.02 -0.24 -0.05 0.08 -1.34 0.00 0.00 175.55 174.02 1xpp s VAL 65 N 0.40 0.60 -0.05 3.14 1.01 -0.32 -1.02 120.40 124.15 1xpp s VAL 65 Ca -0.11 -0.16 0.05 0.00 0.00 0.00 0.00 61.98 61.77 1xpp s VAL 65 Cb -0.14 -0.61 -0.01 0.00 0.00 0.00 0.00 36.38 35.62 1xpp s VAL 65 CO 0.03 0.24 -0.22 -0.60 0.00 0.00 0.00 175.10 174.55 1xpp s ARG 66 N 0.90 2.31 0.07 2.72 3.52 0.25 -1.22 118.95 127.50 1xpp s ARG 66 Ca -0.11 -0.81 0.04 0.00 -0.13 0.00 0.00 55.73 54.72 1xpp s ARG 66 Cb -0.14 -1.96 -0.04 0.00 -1.56 0.00 0.00 34.95 31.25 1xpp s ARG 66 CO 0.00 0.33 0.00 0.14 -0.81 0.00 0.00 175.30 174.97 1xpp s VAL 67 N -0.08 4.08 0.19 7.11 -7.23 -0.02 0.42 120.40 124.87 1xpp s VAL 67 Ca -0.04 -0.88 0.02 0.00 -1.81 0.00 0.00 61.98 59.26 1xpp s VAL 67 Cb -0.13 -2.92 -0.11 0.00 0.56 0.00 0.00 36.38 33.79 1xpp s VAL 67 CO 0.03 0.18 1.44 0.11 -0.31 0.00 0.00 175.10 176.56 1xpp h LYS 68 N 3.64 0.27 -3.67 4.82 1.57 -0.14 -3.43 116.57 119.63 1xpp h LYS 68 Ca -0.48 -0.24 -0.07 0.00 -1.87 0.00 0.00 60.65 57.98 1xpp h LYS 68 Cb 1.17 0.06 -0.12 0.00 0.08 0.00 0.00 32.23 33.41 1xpp h LYS 68 CO 0.60 0.91 -0.22 -1.54 -0.57 0.00 0.00 179.45 178.62 1xpp s SER 69 N -6.94 -0.04 0.69 0.86 1.04 -1.20 -5.09 113.70 103.01 1xpp s SER 69 Ca -0.04 -0.65 0.00 0.00 0.48 0.00 0.00 55.95 55.74 1xpp s SER 69 Cb 0.11 0.45 0.00 0.00 0.10 0.00 0.00 66.02 66.67 1xpp s SER 69 CO 0.82 -0.88 0.00 0.61 0.98 0.00 0.00 173.24 174.78 1xpp n GLY 70 N -0.20 0.26 3.75 7.32 0.00 -1.26 -4.85 105.19 110.21 1xpp n GLY 70 Ca -0.11 -0.94 -0.33 0.00 0.00 0.00 0.00 46.02 44.64 1xpp n GLY 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xpp s LYS 71 N 0.00 2.99 0.26 1.61 1.02 -1.26 -4.95 119.74 119.40 1xpp s LYS 71 Ca 0.00 -0.51 -0.01 0.00 0.02 0.00 0.00 55.97 55.48 1xpp s LYS 71 Cb 0.00 -2.81 0.33 0.00 -0.52 0.00 0.00 37.83 34.83 1xpp s LYS 71 CO 0.00 0.65 1.71 -1.00 -0.92 0.00 0.00 175.35 175.79 1xpp h PRO 72 N 4.28 0.66 -0.15 -1.68 0.13 -1.89 -2.52 132.00 130.84 1xpp h PRO 72 Ca -0.49 -0.23 -0.01 0.00 -0.87 0.00 0.00 66.00 64.40 1xpp h PRO 72 Cb 1.18 -0.05 -0.01 0.00 0.13 0.00 0.00 31.00 32.26 1xpp h PRO 72 CO 0.60 0.79 0.04 -0.56 -0.23 0.00 0.00 178.00 178.65 1xpp h GLN 73 N 0.59 0.20 -0.47 0.86 -0.00 -1.94 -2.13 115.11 112.21 1xpp h GLN 73 Ca 0.10 -0.02 -0.09 0.00 -0.00 0.00 0.00 58.65 58.63 1xpp h GLN 73 Cb 0.62 -0.04 -0.02 0.00 -0.00 0.00 0.00 27.48 28.04 1xpp h GLN 73 CO 0.04 0.18 -0.08 0.77 -0.00 0.00 0.00 178.83 179.74 1xpp h SER 74 N 0.20 0.83 -0.55 0.06 0.02 -1.87 -1.56 113.55 110.68 1xpp h SER 74 Ca 0.05 -0.24 -0.05 0.00 -0.84 0.00 0.00 61.79 60.71 1xpp h SER 74 Cb 0.07 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.36 1xpp h SER 74 CO -0.00 0.94 0.14 0.00 -1.14 0.00 0.00 176.83 176.76 1xpp h ALA 75 N 1.14 0.72 -0.21 3.77 0.00 -1.24 0.50 119.26 123.94 1xpp h ALA 75 Ca 0.13 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 54.83 1xpp h ALA 75 Cb 0.57 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 1xpp h ALA 75 CO 0.04 0.41 0.13 0.82 0.00 0.00 0.00 179.25 180.65 1xpp h ILE 76 N 0.77 1.08 -0.28 0.00 2.04 -1.33 -2.55 117.51 117.24 1xpp h ILE 76 Ca 0.17 -0.17 0.03 0.00 1.00 0.00 0.00 64.86 65.89 1xpp h ILE 76 Cb 0.33 0.82 -0.03 0.00 -0.74 0.00 0.00 36.82 37.20 1xpp h ILE 76 CO 0.00 0.07 0.10 0.50 0.00 0.00 0.00 178.15 178.82 1xpp h LYS 77 N 0.26 0.22 -0.67 2.37 3.64 -0.94 -1.18 116.57 120.28 1xpp h LYS 77 Ca 0.07 -0.01 0.11 0.00 -1.27 0.00 0.00 60.65 59.55 1xpp h LYS 77 Cb 0.01 -0.05 -0.08 0.00 -0.41 0.00 0.00 32.23 31.70 1xpp h LYS 77 CO -0.01 0.15 0.26 0.00 -2.27 0.00 0.00 179.45 177.58 1xpp h ARG 78 N 0.23 0.43 -0.31 1.90 3.08 -0.78 -0.57 114.38 118.36 1xpp h ARG 78 Ca 0.12 -0.03 -0.06 0.00 0.07 0.00 0.00 59.98 60.08 1xpp h ARG 78 Cb 0.08 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.03 1xpp h ARG 78 CO -0.12 0.29 -0.04 0.00 -1.07 0.00 0.00 179.97 179.02 1xpp h ALA 79 N 1.46 0.42 -0.41 0.04 0.00 -1.00 -0.40 119.26 119.37 1xpp h ALA 79 Ca 0.34 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1xpp h ALA 79 Cb 0.45 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1xpp h ALA 79 CO -0.33 0.22 0.26 0.28 0.00 0.00 0.00 179.25 179.68 1xpp h VAL 80 N 0.36 1.12 -0.50 0.00 2.07 -0.88 -0.93 116.25 117.48 1xpp h VAL 80 Ca 0.08 -0.25 -0.09 0.00 0.82 0.00 0.00 66.70 67.26 1xpp h VAL 80 Cb 0.52 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 30.81 1xpp h VAL 80 CO 0.02 0.12 -0.05 0.03 0.02 0.00 0.00 177.57 177.72 1xpp h ARG 81 N 0.55 0.87 -0.59 1.57 2.47 -1.02 -0.66 114.38 117.58 1xpp h ARG 81 Ca 0.15 -0.27 -0.01 0.00 -1.26 0.00 0.00 59.98 58.59 1xpp h ARG 81 Cb -0.03 -0.08 -0.03 0.00 -1.65 0.00 0.00 29.97 28.18 1xpp h ARG 81 CO -0.03 0.90 0.32 0.87 0.56 0.00 0.00 179.97 182.59 1xpp h LYS 82 N 0.80 0.83 -0.66 0.04 1.57 -0.78 -1.85 116.57 116.52 1xpp h LYS 82 Ca 0.14 -0.10 -0.08 0.00 -1.87 0.00 0.00 60.65 58.75 1xpp h LYS 82 Cb 0.54 -0.16 -0.03 0.00 0.08 0.00 0.00 32.23 32.67 1xpp h LYS 82 CO 0.03 0.63 0.11 -0.07 -0.57 0.00 0.00 179.45 179.58 1xpp h LEU 83 N 0.80 1.04 -0.52 2.94 3.38 -0.70 0.23 115.31 122.48 1xpp h LEU 83 Ca 0.21 -0.26 0.01 0.00 0.09 0.00 0.00 57.88 57.93 1xpp h LEU 83 Cb 0.05 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.50 1xpp h LEU 83 CO -0.03 1.04 0.34 0.28 0.09 0.00 0.00 178.44 180.15 1xpp h SER 84 N 1.01 0.58 -0.64 -0.43 0.02 -1.04 -2.42 113.55 110.62 1xpp h SER 84 Ca 0.20 -0.01 -0.07 0.00 -0.84 0.00 0.00 61.79 61.07 1xpp h SER 84 Cb 0.44 -0.14 -0.03 0.00 0.14 0.00 0.00 62.40 62.81 1xpp h SER 84 CO 0.01 0.42 0.14 0.50 -1.14 0.00 0.00 176.83 176.76 1xpp h LYS 85 N 0.69 1.04 -0.12 3.45 3.64 -0.85 -0.35 116.57 124.06 1xpp h LYS 85 Ca 0.19 -0.26 0.04 0.00 -1.27 0.00 0.00 60.65 59.35 1xpp h LYS 85 Cb -0.06 -0.13 -0.04 0.00 -0.41 0.00 0.00 32.23 31.59 1xpp h LYS 85 CO -0.05 0.95 -0.12 -0.07 -2.27 0.00 0.00 179.45 177.89 1xpp h LEU 86 N 0.96 -0.36 -0.45 5.20 3.38 -0.60 0.16 115.31 123.59 1xpp h LEU 86 Ca 0.20 0.07 -0.17 0.00 0.09 0.00 0.00 57.88 58.07 1xpp h LEU 86 Cb 0.39 0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.31 1xpp h LEU 86 CO 0.01 -0.16 -0.57 1.88 0.09 0.00 0.00 178.44 179.69 1xpp h TYR 87 N -0.14 0.79 -0.30 1.13 -1.99 -1.37 -0.69 116.97 114.40 1xpp h TYR 87 Ca 0.09 -0.28 -0.00 0.00 2.00 0.00 0.00 58.73 60.53 1xpp h TYR 87 Cb 0.26 -0.15 -0.01 0.00 2.00 0.00 0.00 36.73 38.83 1xpp h TYR 87 CO -0.24 1.04 0.17 0.93 -0.00 0.00 0.00 178.16 180.07 1xpp h GLU 88 N 0.47 0.40 -0.56 4.88 5.08 -0.83 -1.31 114.58 122.72 1xpp h GLU 88 Ca 0.01 -0.04 -0.09 0.00 -1.00 0.00 0.00 59.36 58.24 1xpp h GLU 88 Cb 1.13 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 30.27 1xpp h GLU 88 CO 0.11 0.32 0.01 -0.44 -1.00 0.00 0.00 179.01 178.01 1xpp h ASP 89 N 0.37 0.93 -0.33 1.42 3.32 -0.61 -1.13 116.42 120.39 1xpp h ASP 89 Ca 0.11 -0.24 0.05 0.00 0.02 0.00 0.00 57.03 56.96 1xpp h ASP 89 Cb 0.03 -0.25 -0.04 0.00 0.22 0.00 0.00 39.33 39.29 1xpp h ASP 89 CO -0.02 0.98 0.06 0.25 -1.72 0.00 0.00 179.24 178.79 1xpp h LEU 90 N 0.88 0.01 -0.92 1.55 5.85 -0.82 -0.31 115.31 121.55 1xpp h LEU 90 Ca 0.16 0.05 -0.06 0.00 0.84 0.00 0.00 57.88 58.88 1xpp h LEU 90 Cb 0.51 0.07 -0.03 0.00 0.37 0.00 0.00 40.66 41.58 1xpp h LEU 90 CO 0.02 0.04 0.13 1.23 -0.34 0.00 0.00 178.44 179.52 1xpp h GLY 91 N 0.18 0.99 1.01 3.75 0.00 -0.66 -1.16 103.07 107.18 1xpp h GLY 91 Ca 0.16 -0.60 0.00 0.00 0.00 0.00 0.00 47.33 46.89 1xpp h GLY 91 CO -0.21 0.56 0.49 -0.84 0.00 0.00 0.00 176.54 176.54 1xpp h THR 92 N 0.88 1.21 -0.13 4.70 2.02 -0.68 -0.67 112.91 120.24 1xpp h THR 92 Ca 0.19 -0.41 -0.03 0.00 0.77 0.00 0.00 66.41 66.93 1xpp h THR 92 Cb 0.34 0.11 -0.00 0.00 -1.74 0.00 0.00 68.15 66.85 1xpp h THR 92 CO 0.00 0.21 -0.03 1.56 0.37 0.00 0.00 175.52 177.63 1xpp h GLN 93 N 1.04 0.25 -0.78 6.66 4.20 -0.71 0.22 115.11 125.99 1xpp h GLN 93 Ca 0.28 -0.09 0.12 0.00 0.06 0.00 0.00 58.65 59.01 1xpp h GLN 93 Cb -0.08 -0.01 -0.05 0.00 0.30 0.00 0.00 27.48 27.63 1xpp h GLN 93 CO -0.06 0.54 0.51 0.74 -0.67 0.00 0.00 178.83 179.89 1xpp h PHE 94 N -0.06 0.68 -0.07 2.96 0.04 -1.08 -0.56 116.94 118.84 1xpp h PHE 94 Ca 0.03 0.02 -0.11 0.00 2.80 0.00 0.00 57.97 60.71 1xpp h PHE 94 Cb 0.45 -0.22 0.01 0.00 2.20 0.00 0.00 35.95 38.39 1xpp h PHE 94 CO 0.05 0.29 -0.38 1.96 -0.60 0.00 0.00 178.31 179.64 1xpp h GLN 95 N 0.61 0.37 -0.39 1.51 1.08 -0.68 -2.28 115.11 115.34 1xpp h GLN 95 Ca 0.37 -0.31 -0.07 0.00 -1.45 0.00 0.00 58.65 57.19 1xpp h GLN 95 Cb 0.59 0.07 -0.01 0.00 -0.05 0.00 0.00 27.48 28.08 1xpp h GLN 95 CO -0.14 0.96 -0.03 -0.22 -0.95 0.00 0.00 178.83 178.45 1xpp h LYS 96 N -0.11 0.70 -0.46 1.46 3.64 -0.12 -2.85 116.57 118.83 1xpp h LYS 96 Ca -0.03 -0.24 -0.14 0.00 -1.27 0.00 0.00 60.65 58.97 1xpp h LYS 96 Cb 1.03 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.79 1xpp h LYS 96 CO 0.08 0.82 -0.25 1.49 -2.27 0.00 0.00 179.45 179.32 1xpp h GLU 97 N 0.52 0.97 -0.21 1.90 4.57 -1.20 -2.20 114.58 118.93 1xpp h GLU 97 Ca 0.11 -0.43 0.03 0.00 -1.18 0.00 0.00 59.36 57.89 1xpp h GLU 97 Cb 0.52 -0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 29.06 1xpp h GLU 97 CO 0.03 1.10 0.02 0.74 -1.18 0.00 0.00 179.01 179.71 1xpp h PHE 98 N 0.83 0.02 -0.45 0.92 0.04 -1.39 -0.14 116.94 116.77 1xpp h PHE 98 Ca 0.10 0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.87 1xpp h PHE 98 Cb 0.83 0.02 -0.02 0.00 2.20 0.00 0.00 35.95 38.97 1xpp h PHE 98 CO 0.05 -0.01 0.24 -0.56 -0.60 0.00 0.00 178.31 177.43 1xpp h GLN 99 N 0.09 0.63 0.10 1.51 -0.00 -1.42 0.11 115.11 116.14 1xpp h GLN 99 Ca 0.10 -0.08 -0.01 0.00 -0.00 0.00 0.00 58.65 58.66 1xpp h GLN 99 Cb 0.11 -0.12 0.00 0.00 -0.00 0.00 0.00 27.48 27.47 1xpp h GLN 99 CO -0.15 0.51 -0.05 -0.09 -0.00 0.00 0.00 178.83 179.06 1xpp h ARG 100 N 0.59 -0.14 -0.38 0.06 1.12 -1.23 -3.08 114.38 111.32 1xpp h ARG 100 Ca 0.16 0.01 0.02 0.00 -1.11 0.00 0.00 59.98 59.06 1xpp h ARG 100 Cb 0.07 0.03 -0.03 0.00 -0.01 0.00 0.00 29.97 30.04 1xpp h ARG 100 CO -0.02 -0.01 0.22 -0.92 -3.11 0.00 0.00 179.97 176.12 1xpp h TYR 101 N -0.23 0.40 0.00 2.20 3.20 -0.89 -3.30 116.97 118.36 1xpp h TYR 101 Ca -0.01 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.87 1xpp h TYR 101 Cb 0.18 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.33 1xpp h TYR 101 CO -0.04 0.23 0.00 -1.91 -1.64 0.00 0.00 178.16 174.80 1xpp n GLU 102 N -4.89 0.00 -0.49 1.82 2.13 0.37 0.21 120.64 119.79 1xpp n GLU 102 Ca 0.01 0.00 0.01 0.00 0.66 0.00 0.00 57.16 57.84 1xpp n GLU 102 Cb 0.07 -1.40 0.19 0.00 0.27 0.00 0.00 31.44 30.57 1xpp n GLU 102 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 1xpp n SER 103 N -0.65 3.44 -0.42 4.31 2.88 -1.24 -5.00 113.62 116.93 1xpp n SER 103 Ca 0.00 -2.54 0.00 0.00 -1.33 0.00 0.00 58.87 55.00 1xpp n SER 103 Cb 0.00 -0.61 0.00 0.00 -0.75 0.00 0.00 64.21 62.85 1xpp n SER 103 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1xpp n ASP 104 N 0.20 0.00 -3.64 -3.46 -0.08 0.58 -5.08 116.55 105.07 1xpp n ASP 104 Ca 0.17 0.28 0.00 0.00 -1.51 0.00 0.00 54.79 53.73 1xpp n ASP 104 Cb 0.81 -0.42 0.00 0.00 2.34 0.00 0.00 41.12 43.85 1xpp n ASP 104 CO 0.00 0.00 0.00 -2.28 0.12 0.00 0.00 177.20 175.04 1xpp s HIS 105 N -0.01 -0.01 -0.13 -0.67 2.46 -1.19 -5.07 115.29 110.66 1xpp s HIS 105 Ca 0.00 -0.18 -0.04 0.00 0.47 0.00 0.00 55.06 55.31 1xpp s HIS 105 Cb 0.00 0.59 0.07 0.00 -0.13 0.00 0.00 32.58 33.11 1xpp s HIS 105 CO 0.00 -0.47 0.21 -1.64 -2.47 0.00 0.00 174.74 170.37 1xpp s MET 106 N -2.37 0.11 0.00 2.88 -1.94 -1.26 -4.85 119.30 111.87 1xpp s MET 106 Ca 0.20 0.52 0.23 0.00 -1.71 0.00 0.00 55.69 54.92 1xpp s MET 106 Cb 0.01 -0.47 0.18 0.00 2.01 0.00 0.00 34.83 36.56 1xpp s MET 106 CO -0.00 -0.40 1.22 -0.89 -0.01 0.00 0.00 175.02 174.93