#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wj6 s SER 2 N 0.00 6.98 -0.57 1.61 0.15 -1.26 -5.03 113.70 115.58 1wj6 s SER 2 Ca 0.00 1.53 0.04 0.00 0.70 0.00 0.00 55.95 58.22 1wj6 s SER 2 Cb 0.00 -2.47 0.16 0.00 -1.71 0.00 0.00 66.02 62.00 1wj6 s SER 2 CO 0.00 -0.18 0.40 -0.94 1.20 0.00 0.00 173.24 173.71 1wj6 s SER 3 N -2.01 3.65 0.35 5.45 1.04 -1.26 -5.07 113.70 115.84 1wj6 s SER 3 Ca 0.54 -3.39 -0.15 0.00 0.48 0.00 0.00 55.95 53.42 1wj6 s SER 3 Cb -0.13 -1.20 0.04 0.00 0.10 0.00 0.00 66.02 64.83 1wj6 s SER 3 CO 0.18 -0.15 0.72 -0.83 0.98 0.00 0.00 173.24 174.14 1wj6 s GLY 4 N -0.67 0.39 1.18 7.32 0.00 -1.26 -5.12 107.32 109.15 1wj6 s GLY 4 Ca 0.26 -0.73 -0.16 0.00 0.00 0.00 0.00 44.72 44.08 1wj6 s GLY 4 CO -0.14 -0.35 0.54 -1.14 0.00 0.00 0.00 173.10 172.01 1wj6 n SER 5 N -1.11 -2.22 -3.84 1.64 3.41 -1.26 -5.04 113.62 105.20 1wj6 n SER 5 Ca -0.06 -0.21 -0.12 0.00 -0.26 0.00 0.00 58.87 58.22 1wj6 n SER 5 Cb 0.60 -1.10 -0.14 0.00 -0.26 0.00 0.00 64.21 63.32 1wj6 n SER 5 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1wj6 s SER 6 N -2.15 -0.06 -0.11 4.04 0.01 -1.26 -5.16 113.70 109.02 1wj6 s SER 6 Ca 0.63 0.13 -0.31 0.00 1.31 0.00 0.00 55.95 57.70 1wj6 s SER 6 Cb -0.19 0.11 0.12 0.00 0.21 0.00 0.00 66.02 66.28 1wj6 s SER 6 CO 0.65 -0.04 1.03 -0.83 0.41 0.00 0.00 173.24 174.47 1wj6 s GLY 7 N 0.17 -0.34 -0.55 3.44 0.00 -1.26 -5.11 107.32 103.67 1wj6 s GLY 7 Ca -0.01 1.51 -0.28 0.00 0.00 0.00 0.00 44.72 45.94 1wj6 s GLY 7 CO -0.01 0.59 1.49 2.56 0.00 0.00 0.00 173.10 177.74 1wj6 s PRO 8 N -2.34 3.23 -0.21 2.90 0.04 -1.26 -4.92 135.00 132.44 1wj6 s PRO 8 Ca 0.05 0.54 -0.28 0.00 0.04 0.00 0.00 61.00 61.35 1wj6 s PRO 8 Cb -0.01 -4.16 0.12 0.00 0.04 0.00 0.00 34.50 30.50 1wj6 s PRO 8 CO -0.05 -2.02 1.00 -1.01 0.04 0.00 0.00 177.00 174.97 1wj6 s HIS 9 N 6.44 -0.42 -0.11 0.56 3.76 -1.26 -5.16 115.29 119.10 1wj6 s HIS 9 Ca 0.56 0.86 -0.04 0.00 -0.15 0.00 0.00 55.06 56.29 1wj6 s HIS 9 Cb -0.12 0.41 -0.04 0.00 1.11 0.00 0.00 32.58 33.95 1wj6 s HIS 9 CO 0.25 -0.30 0.04 0.45 -0.85 0.00 0.00 174.74 174.33 1wj6 s SER 10 N -0.56 5.54 -0.19 1.40 0.15 -1.26 -5.10 113.70 113.69 1wj6 s SER 10 Ca 0.00 0.20 -0.27 0.00 0.70 0.00 0.00 55.95 56.58 1wj6 s SER 10 Cb -0.02 -1.70 0.07 0.00 -1.71 0.00 0.00 66.02 62.66 1wj6 s SER 10 CO -0.01 0.35 0.70 -0.32 1.20 0.00 0.00 173.24 175.15 1wj6 s MET 11 N -0.67 0.91 0.35 5.44 0.00 -1.26 -5.16 119.30 118.91 1wj6 s MET 11 Ca 0.11 0.72 -0.27 0.00 0.00 0.00 0.00 55.69 56.26 1wj6 s MET 11 Cb -0.12 0.44 -0.09 0.00 0.00 0.00 0.00 34.83 35.06 1wj6 s MET 11 CO 0.02 -0.18 1.08 -1.21 0.00 0.00 0.00 175.02 174.74 1wj6 s GLU 12 N -0.19 4.37 -0.01 4.11 2.02 -1.26 -5.00 118.70 122.74 1wj6 s GLU 12 Ca -0.04 1.67 -0.02 0.00 0.02 0.00 0.00 54.97 56.60 1wj6 s GLU 12 Cb -0.03 -2.85 -0.01 0.00 0.10 0.00 0.00 34.13 31.34 1wj6 s GLU 12 CO 0.04 0.00 0.28 -1.00 0.02 0.00 0.00 175.26 174.60 1wj6 h PRO 13 N 3.10 -0.07 -5.52 0.39 0.13 -1.91 -3.50 132.00 124.62 1wj6 h PRO 13 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1wj6 h PRO 13 Cb 1.22 0.02 -0.06 0.00 0.13 0.00 0.00 31.00 32.30 1wj6 h PRO 13 CO 0.64 -0.05 -0.74 1.04 -0.23 0.00 0.00 178.00 178.66 1wj6 n GLN 14 N -2.65 -2.85 -3.96 0.86 6.02 -1.19 -4.96 117.38 108.65 1wj6 n GLN 14 Ca -0.01 2.27 -0.35 0.00 -0.01 0.00 0.00 57.00 58.89 1wj6 n GLN 14 Cb 0.03 -2.81 -0.06 0.00 1.02 0.00 0.00 30.24 28.42 1wj6 n GLN 14 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 1wj6 s VAL 15 N -0.31 5.30 -0.46 5.09 1.01 -0.47 -4.79 120.40 125.77 1wj6 s VAL 15 Ca -0.13 0.01 -0.17 0.00 0.00 0.00 0.00 61.98 61.69 1wj6 s VAL 15 Cb 0.01 -3.36 0.05 0.00 0.00 0.00 0.00 36.38 33.08 1wj6 s VAL 15 CO 0.35 0.52 0.49 -0.89 0.00 0.00 0.00 175.10 175.57 1wj6 s THR 16 N -1.11 5.05 -0.62 3.92 2.01 0.35 -0.68 115.64 124.56 1wj6 s THR 16 Ca 0.19 -0.56 -0.20 0.00 0.31 0.00 0.00 61.69 61.43 1wj6 s THR 16 Cb -0.12 -4.15 0.09 0.00 0.01 0.00 0.00 72.50 68.33 1wj6 s THR 16 CO 0.09 -0.59 0.80 -0.76 -0.69 0.00 0.00 174.62 173.47 1wj6 s LEU 17 N 2.19 5.03 -0.64 4.42 1.43 0.74 0.90 118.68 132.75 1wj6 s LEU 17 Ca 0.11 -1.28 -0.23 0.00 -1.03 0.00 0.00 54.13 51.71 1wj6 s LEU 17 Cb -0.19 -2.34 0.06 0.00 0.03 0.00 0.00 46.19 43.74 1wj6 s LEU 17 CO 0.11 -1.24 0.97 0.20 0.23 0.00 0.00 176.35 176.63 1wj6 s ASN 18 N 3.65 6.21 -0.22 2.29 0.01 0.14 -0.67 114.94 126.36 1wj6 s ASN 18 Ca 0.15 -0.82 -0.15 0.00 -0.71 0.00 0.00 52.86 51.33 1wj6 s ASN 18 Cb -0.22 -2.43 -0.04 0.00 0.41 0.00 0.00 41.25 38.98 1wj6 s ASN 18 CO 0.08 -1.41 0.38 -0.69 -1.51 0.00 0.00 177.10 173.95 1wj6 s VAL 19 N 4.11 5.20 -0.45 1.60 1.01 0.22 0.18 120.40 132.27 1wj6 s VAL 19 Ca 0.24 0.65 -0.01 0.00 0.00 0.00 0.00 61.98 62.86 1wj6 s VAL 19 Cb -0.15 -3.71 0.12 0.00 0.00 0.00 0.00 36.38 32.64 1wj6 s VAL 19 CO 0.12 0.24 0.22 -0.89 0.00 0.00 0.00 175.10 174.80 1wj6 s THR 20 N 1.43 3.12 -0.53 3.92 2.01 0.16 0.17 115.64 125.93 1wj6 s THR 20 Ca 0.18 -2.39 -0.20 0.00 0.31 0.00 0.00 61.69 59.59 1wj6 s THR 20 Cb -0.15 -3.14 0.06 0.00 0.01 0.00 0.00 72.50 69.28 1wj6 s THR 20 CO 0.08 -0.72 0.68 0.12 -0.69 0.00 0.00 174.62 174.09 1wj6 s PHE 21 N 0.75 3.00 0.00 4.92 5.36 0.46 -2.72 117.98 129.74 1wj6 s PHE 21 Ca 0.11 -0.51 0.00 0.00 -0.96 0.00 0.00 56.93 55.57 1wj6 s PHE 21 Cb -0.22 -3.68 0.00 0.00 -0.34 0.00 0.00 43.02 38.78 1wj6 s PHE 21 CO -0.04 -1.12 0.00 1.63 -1.46 0.00 0.00 175.22 174.23 1wj6 n LYS 22 N 6.40 0.00 0.00 10.12 5.02 -1.26 0.10 118.16 138.54 1wj6 n LYS 22 Ca -0.06 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.23 1wj6 n LYS 22 Cb 0.45 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.46 1wj6 n LYS 22 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1wj6 n ASN 23 N 4.54 0.81 -4.76 4.39 2.85 -1.26 -5.01 115.26 116.81 1wj6 n ASN 23 Ca 0.00 -0.91 -0.38 0.00 -0.11 0.00 0.00 54.58 53.18 1wj6 n ASN 23 Cb 0.00 0.17 -0.06 0.00 1.24 0.00 0.00 39.78 41.13 1wj6 n ASN 23 CO 0.00 0.00 0.00 -1.61 -2.11 0.00 0.00 177.26 173.54 1wj6 s GLU 24 N -0.17 4.19 -0.13 1.20 8.01 0.29 -5.07 118.70 127.02 1wj6 s GLU 24 Ca 0.00 0.37 0.02 0.00 0.01 0.00 0.00 54.97 55.36 1wj6 s GLU 24 Cb 0.00 -3.36 -0.00 0.00 -4.31 0.00 0.00 34.13 26.46 1wj6 s GLU 24 CO 0.00 0.35 -0.19 0.42 0.01 0.00 0.00 175.26 175.85 1wj6 s ILE 25 N 0.03 2.44 0.20 -1.63 1.01 -1.26 0.17 121.20 122.16 1wj6 s ILE 25 Ca 0.23 -0.87 0.04 0.00 0.00 0.00 0.00 60.65 60.06 1wj6 s ILE 25 Cb -0.15 -1.99 -0.05 0.00 0.01 0.00 0.00 42.46 40.28 1wj6 s ILE 25 CO 0.10 0.54 -0.05 -1.10 0.00 0.00 0.00 174.94 174.43 1wj6 s GLN 26 N 0.56 1.24 -0.01 2.79 -1.52 0.45 -4.97 119.66 118.20 1wj6 s GLN 26 Ca -0.11 -1.59 0.00 0.00 -1.95 0.00 0.00 55.36 51.71 1wj6 s GLN 26 Cb -0.16 -0.66 0.01 0.00 -0.22 0.00 0.00 33.01 31.98 1wj6 s GLN 26 CO 0.04 -0.01 0.01 0.45 -0.25 0.00 0.00 175.29 175.52 1wj6 s SER 27 N -3.26 0.08 -0.08 5.90 0.15 -1.25 0.70 113.70 115.95 1wj6 s SER 27 Ca 0.24 0.01 -0.00 0.00 0.70 0.00 0.00 55.95 56.89 1wj6 s SER 27 Cb 0.04 -0.04 0.02 0.00 -1.71 0.00 0.00 66.02 64.33 1wj6 s SER 27 CO 0.06 -0.05 -0.04 -0.36 1.20 0.00 0.00 173.24 174.05 1wj6 s PHE 28 N 0.42 0.95 0.02 3.44 0.08 0.15 -4.92 117.98 118.13 1wj6 s PHE 28 Ca -0.04 -0.35 -0.23 0.00 0.12 0.00 0.00 56.93 56.43 1wj6 s PHE 28 Cb -0.05 -0.91 -0.05 0.00 -0.57 0.00 0.00 43.02 41.44 1wj6 s PHE 28 CO -0.01 -0.35 0.71 -1.17 -0.10 0.00 0.00 175.22 174.30 1wj6 s LEU 29 N 1.61 4.43 -0.36 -0.37 2.96 -1.25 -0.19 118.68 125.50 1wj6 s LEU 29 Ca 0.01 1.34 0.02 0.00 -0.22 0.00 0.00 54.13 55.28 1wj6 s LEU 29 Cb -0.13 -3.12 0.11 0.00 0.50 0.00 0.00 46.19 43.55 1wj6 s LEU 29 CO -0.04 0.04 0.11 -0.69 -1.32 0.00 0.00 176.35 174.44 1wj6 s VAL 30 N -0.06 1.82 -0.59 1.68 1.01 0.15 -4.89 120.40 119.52 1wj6 s VAL 30 Ca 0.36 -2.22 0.23 0.00 0.00 0.00 0.00 61.98 60.35 1wj6 s VAL 30 Cb -0.20 -2.34 0.24 0.00 0.00 0.00 0.00 36.38 34.09 1wj6 s VAL 30 CO 0.21 -0.68 1.70 -0.24 0.00 0.00 0.00 175.10 176.09 1wj6 n SER 31 N 4.21 0.59 -3.20 3.32 2.88 -1.26 -1.36 113.62 118.80 1wj6 n SER 31 Ca 0.03 0.63 -0.24 0.00 -1.33 0.00 0.00 58.87 57.96 1wj6 n SER 31 Cb 0.40 -0.76 -0.07 0.00 -0.75 0.00 0.00 64.21 63.03 1wj6 n SER 31 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1wj6 n ASP 32 N -2.13 0.18 0.14 -3.46 8.00 -1.26 -4.25 116.55 113.77 1wj6 n ASP 32 Ca 0.03 -2.69 0.00 0.00 0.71 0.00 0.00 54.79 52.84 1wj6 n ASP 32 Cb 0.25 -0.64 0.14 0.00 -0.02 0.00 0.00 41.12 40.85 1wj6 n ASP 32 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 1wj6 h PRO 33 N 4.04 0.00 0.00 -0.24 0.13 -1.90 0.25 132.00 134.28 1wj6 h PRO 33 Ca 0.08 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 65.06 1wj6 h PRO 33 Cb 0.88 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.99 1wj6 h PRO 33 CO 0.46 0.61 -0.92 0.93 -0.23 0.00 0.00 178.00 178.86 1wj6 h GLU 34 N 0.00 0.00 0.03 0.86 5.08 -1.92 -3.35 114.58 115.29 1wj6 h GLU 34 Ca -0.01 0.00 -0.15 0.00 -1.00 0.00 0.00 59.36 58.20 1wj6 h GLU 34 Cb 1.22 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.46 1wj6 h GLU 34 CO 0.08 0.51 -0.79 -0.97 -1.00 0.00 0.00 179.01 176.85 1wj6 h ASN 35 N 0.00 0.11 -3.57 1.42 -0.73 -1.93 -3.47 115.58 107.42 1wj6 h ASN 35 Ca -0.07 -0.80 -0.46 0.00 1.87 0.00 0.00 56.30 56.85 1wj6 h ASN 35 Cb 1.54 -0.04 0.20 0.00 0.27 0.00 0.00 38.32 40.28 1wj6 h ASN 35 CO 0.07 1.33 0.09 0.28 -0.37 0.00 0.00 177.43 178.83 1wj6 s THR 36 N -2.34 2.10 0.14 -3.57 -1.32 0.85 -5.04 115.64 106.47 1wj6 s THR 36 Ca -0.22 0.03 0.07 0.00 -1.21 0.00 0.00 61.69 60.36 1wj6 s THR 36 Cb 0.02 -2.20 -0.04 0.00 -1.51 0.00 0.00 72.50 68.77 1wj6 s THR 36 CO 0.68 -0.04 -0.06 0.42 -2.21 0.00 0.00 174.62 173.41 1wj6 s THR 37 N -2.61 3.52 0.29 5.08 -4.23 -1.26 -4.88 115.64 111.54 1wj6 s THR 37 Ca 0.67 -1.37 -0.02 0.00 -1.18 0.00 0.00 61.69 59.80 1wj6 s THR 37 Cb -0.23 -2.71 0.27 0.00 1.34 0.00 0.00 72.50 71.17 1wj6 s THR 37 CO 0.62 -0.01 1.93 -0.25 -0.54 0.00 0.00 174.62 176.37 1wj6 h TRP 38 N 3.15 1.10 -0.67 3.99 -0.00 -1.91 0.12 115.95 121.73 1wj6 h TRP 38 Ca -0.48 0.03 0.10 0.00 -0.00 0.00 0.00 58.89 58.54 1wj6 h TRP 38 Cb 1.19 -0.37 -0.04 0.00 -0.00 0.00 0.00 29.16 29.94 1wj6 h TRP 38 CO 0.62 0.63 0.44 0.00 -0.00 0.00 0.00 178.44 180.14 1wj6 h ALA 39 N 1.47 1.95 0.00 2.65 0.00 -1.93 1.07 119.26 124.47 1wj6 h ALA 39 Ca 0.36 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.26 1wj6 h ALA 39 Cb 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1wj6 h ALA 39 CO -0.11 -0.09 0.00 -0.44 0.00 0.00 0.00 179.25 178.61 1wj6 h ASP 40 N 0.51 0.00 0.04 0.00 5.19 -1.17 -1.49 116.42 119.50 1wj6 h ASP 40 Ca 0.31 0.00 -0.32 0.00 -0.62 0.00 0.00 57.03 56.40 1wj6 h ASP 40 Cb 0.54 0.00 -0.04 0.00 0.18 0.00 0.00 39.33 40.01 1wj6 h ASP 40 CO -0.10 0.00 -1.77 -0.38 -3.12 0.00 0.00 179.24 173.87 1wj6 n ILE 41 N -2.71 1.61 -0.07 0.35 2.08 0.29 -2.60 119.36 118.32 1wj6 n ILE 41 Ca 0.02 -0.32 -0.08 0.00 0.56 0.00 0.00 62.75 62.93 1wj6 n ILE 41 Cb 0.34 -1.88 -0.01 0.00 -0.75 0.00 0.00 39.64 37.34 1wj6 n ILE 41 CO 0.00 0.00 0.00 -0.08 0.56 0.00 0.00 176.55 177.03 1wj6 h GLU 42 N -0.59 0.24 -0.15 0.38 4.81 0.69 0.11 114.58 120.06 1wj6 h GLU 42 Ca -0.44 -0.01 -0.14 0.00 -0.13 0.00 0.00 59.36 58.63 1wj6 h GLU 42 Cb 1.62 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.94 1wj6 h GLU 42 CO -0.14 0.16 -0.51 0.00 -0.73 0.00 0.00 179.01 177.79 1wj6 h ALA 43 N 1.15 0.83 0.68 2.92 0.00 -1.46 -2.03 119.26 121.34 1wj6 h ALA 43 Ca 0.11 -0.49 -0.03 0.00 0.00 0.00 0.00 54.91 54.50 1wj6 h ALA 43 Cb 0.05 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 1wj6 h ALA 43 CO -0.09 0.68 -0.40 1.98 0.00 0.00 0.00 179.25 181.41 1wj6 h MET 44 N 0.33 -0.97 -0.95 0.00 1.85 -1.11 -0.72 114.93 113.35 1wj6 h MET 44 Ca 0.01 0.07 0.04 0.00 -0.61 0.00 0.00 59.70 59.21 1wj6 h MET 44 Cb 1.02 0.22 -0.06 0.00 0.43 0.00 0.00 31.60 33.21 1wj6 h MET 44 CO 0.09 -0.65 0.62 0.28 -0.40 0.00 0.00 176.91 176.85 1wj6 h VAL 45 N -1.01 1.15 0.00 -5.77 2.07 -0.84 0.23 116.25 112.08 1wj6 h VAL 45 Ca -0.09 -0.41 0.00 0.00 0.82 0.00 0.00 66.70 67.02 1wj6 h VAL 45 Cb 0.81 -0.15 0.00 0.00 -1.52 0.00 0.00 31.29 30.43 1wj6 h VAL 45 CO 0.10 0.22 0.00 0.29 0.02 0.00 0.00 177.57 178.19 1wj6 n LYS 46 N -4.48 0.00 -0.24 1.57 5.02 -0.77 -1.71 118.16 117.55 1wj6 n LYS 46 Ca 0.13 0.69 0.04 0.00 -2.02 0.00 0.00 58.31 57.15 1wj6 n LYS 46 Cb 0.10 -1.48 0.16 0.00 -0.02 0.00 0.00 35.03 33.79 1wj6 n LYS 46 CO 0.00 0.00 0.00 -0.39 -0.52 0.00 0.00 177.40 176.49 1wj6 h VAL 47 N 0.00 0.66 -0.95 -0.18 -1.51 -1.01 1.86 116.25 115.12 1wj6 h VAL 47 Ca 0.00 -0.13 0.27 0.00 -1.23 0.00 0.00 66.70 65.61 1wj6 h VAL 47 Cb 0.00 0.23 -0.18 0.00 -2.13 0.00 0.00 31.29 29.22 1wj6 h VAL 47 CO 0.00 0.07 0.07 -0.24 -1.23 0.00 0.00 177.57 176.24 1wj6 n SER 48 N -5.04 -0.07 -0.00 4.19 2.88 0.80 0.78 113.62 117.16 1wj6 n SER 48 Ca 0.12 1.60 0.09 0.00 -1.33 0.00 0.00 58.87 59.36 1wj6 n SER 48 Cb 0.38 -0.60 -0.12 0.00 -0.75 0.00 0.00 64.21 63.11 1wj6 n SER 48 CO 0.00 0.00 0.00 0.49 -1.23 0.00 0.00 175.04 174.30 1wj6 n PHE 49 N -5.38 0.00 -1.57 0.66 3.72 0.01 -5.00 117.46 109.89 1wj6 n PHE 49 Ca 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.64 1wj6 n PHE 49 Cb 0.78 -0.18 0.00 0.00 -0.94 0.00 0.00 39.48 39.14 1wj6 n PHE 49 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1wj6 n ASP 50 N -1.74 -1.79 -4.46 4.37 2.03 0.60 -5.08 116.55 110.48 1wj6 n ASP 50 Ca 0.01 0.00 -0.29 0.00 0.52 0.00 0.00 54.79 55.02 1wj6 n ASP 50 Cb 0.38 -0.45 -0.12 0.00 -0.72 0.00 0.00 41.12 40.21 1wj6 n ASP 50 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 1wj6 s LEU 51 N -2.22 2.58 -0.05 -2.67 1.43 0.47 -4.93 118.68 113.29 1wj6 s LEU 51 Ca 0.00 -0.61 -0.00 0.00 -1.03 0.00 0.00 54.13 52.49 1wj6 s LEU 51 Cb 0.00 -1.45 -0.00 0.00 0.03 0.00 0.00 46.19 44.77 1wj6 s LEU 51 CO 0.00 0.18 -0.01 0.78 0.23 0.00 0.00 176.35 177.53 1wj6 h ASN 52 N 3.81 0.00 -3.32 2.29 2.35 -1.98 -3.37 115.58 115.35 1wj6 h ASN 52 Ca -0.50 0.00 -0.58 0.00 -0.55 0.00 0.00 56.30 54.67 1wj6 h ASN 52 Cb 1.17 0.00 -0.34 0.00 0.05 0.00 0.00 38.32 39.20 1wj6 h ASN 52 CO 0.44 0.25 -0.84 0.42 -1.65 0.00 0.00 177.43 176.05 1wj6 s THR 53 N -1.29 1.50 0.31 2.81 -4.23 -1.26 -5.01 115.64 108.46 1wj6 s THR 53 Ca -0.01 -0.67 0.03 0.00 -1.18 0.00 0.00 61.69 59.86 1wj6 s THR 53 Cb 0.00 -1.35 -0.05 0.00 1.34 0.00 0.00 72.50 72.43 1wj6 s THR 53 CO 0.01 0.44 0.08 0.27 -0.54 0.00 0.00 174.62 174.88 1wj6 s ILE 54 N 0.77 0.88 -0.42 2.99 -4.36 -1.26 0.13 121.20 119.93 1wj6 s ILE 54 Ca -0.11 -2.00 0.10 0.00 -0.26 0.00 0.00 60.65 58.37 1wj6 s ILE 54 Cb -0.16 -2.68 0.31 0.00 1.25 0.00 0.00 42.46 41.18 1wj6 s ILE 54 CO 0.02 0.00 0.69 1.67 0.24 0.00 0.00 174.94 177.56 1wj6 n GLN 55 N -0.64 1.25 -1.14 0.37 -0.06 0.43 -4.66 117.38 112.94 1wj6 n GLN 55 Ca -0.02 -3.58 -0.37 0.00 -2.00 0.00 0.00 57.00 51.03 1wj6 n GLN 55 Cb 0.66 -1.65 0.02 0.00 -4.06 0.00 0.00 30.24 25.21 1wj6 n GLN 55 CO 0.00 0.00 0.00 -0.89 -0.20 0.00 0.00 177.06 175.97 1wj6 n ILE 56 N 0.62 0.00 -3.66 1.69 5.41 -1.26 -3.79 119.36 118.37 1wj6 n ILE 56 Ca 0.25 -0.48 -0.09 0.00 1.00 0.00 0.00 62.75 63.42 1wj6 n ILE 56 Cb 0.57 0.00 -0.10 0.00 -0.71 0.00 0.00 39.64 39.40 1wj6 n ILE 56 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 176.55 176.01 1wj6 s LYS 57 N -1.25 0.30 0.00 0.38 1.02 0.18 -3.60 119.74 116.76 1wj6 s LYS 57 Ca 0.50 1.00 0.01 0.00 0.02 0.00 0.00 55.97 57.50 1wj6 s LYS 57 Cb -0.39 0.28 -0.04 0.00 -0.52 0.00 0.00 37.83 37.17 1wj6 s LYS 57 CO 0.69 -0.26 0.01 1.52 -0.92 0.00 0.00 175.35 176.39 1wj6 s TYR 58 N 2.59 3.08 -0.12 3.18 -0.85 0.16 0.20 117.35 125.59 1wj6 s TYR 58 Ca -0.01 0.08 -0.29 0.00 -0.52 0.00 0.00 57.07 56.33 1wj6 s TYR 58 Cb -0.12 -1.67 -0.01 0.00 0.38 0.00 0.00 41.96 40.54 1wj6 s TYR 58 CO -0.12 0.47 0.98 -0.51 -1.52 0.00 0.00 175.55 174.85 1wj6 s LEU 59 N -1.59 4.23 0.00 -3.49 1.43 -0.80 0.17 118.68 118.63 1wj6 s LEU 59 Ca 0.20 1.47 0.00 0.00 -1.03 0.00 0.00 54.13 54.77 1wj6 s LEU 59 Cb -0.12 -3.51 0.00 0.00 0.03 0.00 0.00 46.19 42.60 1wj6 s LEU 59 CO 0.11 -0.45 0.00 -0.67 0.23 0.00 0.00 176.35 175.57 1wj6 n ASP 60 N 5.08 0.00 -0.59 2.29 -0.08 -1.00 -4.76 116.55 117.49 1wj6 n ASP 60 Ca 0.08 0.00 0.03 0.00 -1.51 0.00 0.00 54.79 53.39 1wj6 n ASP 60 Cb 0.49 0.00 0.10 0.00 2.34 0.00 0.00 41.12 44.05 1wj6 n ASP 60 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1wj6 n GLU 61 N 0.00 1.74 0.00 -0.67 1.02 -1.26 -2.99 120.64 118.48 1wj6 n GLU 61 Ca 0.00 -0.82 0.00 0.00 -0.02 0.00 0.00 57.16 56.32 1wj6 n GLU 61 Cb 0.00 -1.39 0.00 0.00 -0.02 0.00 0.00 31.44 30.03 1wj6 n GLU 61 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1wj6 n GLU 62 N 0.14 -0.53 -1.70 3.49 -0.58 -1.26 -4.98 120.64 115.22 1wj6 n GLU 62 Ca 0.07 -0.39 -0.08 0.00 -0.42 0.00 0.00 57.16 56.35 1wj6 n GLU 62 Cb 0.32 -0.88 -0.02 0.00 -0.57 0.00 0.00 31.44 30.29 1wj6 n GLU 62 CO 0.00 0.00 0.00 -1.71 -0.48 0.00 0.00 177.13 174.94 1wj6 n ASN 63 N -0.03 -3.49 -4.50 1.62 2.85 -1.16 -5.00 115.26 105.54 1wj6 n ASN 63 Ca 0.00 0.10 -0.35 0.00 -0.11 0.00 0.00 54.58 54.22 1wj6 n ASN 63 Cb 0.05 -2.25 -0.12 0.00 1.24 0.00 0.00 39.78 38.70 1wj6 n ASN 63 CO 0.00 0.00 0.00 -1.61 -2.11 0.00 0.00 177.26 173.54 1wj6 s GLU 64 N -3.56 3.72 0.06 1.20 2.02 -1.26 -4.85 118.70 116.02 1wj6 s GLU 64 Ca 0.00 -0.48 -0.32 0.00 0.02 0.00 0.00 54.97 54.19 1wj6 s GLU 64 Cb 0.00 -3.07 -0.11 0.00 0.10 0.00 0.00 34.13 31.05 1wj6 s GLU 64 CO 0.00 0.13 1.86 0.39 0.02 0.00 0.00 175.26 177.66 1wj6 n GLU 65 N 3.91 2.64 -4.04 1.61 1.02 -1.26 -2.37 120.64 122.16 1wj6 n GLU 65 Ca -0.17 0.96 -0.34 0.00 -0.02 0.00 0.00 57.16 57.60 1wj6 n GLU 65 Cb 0.52 -2.85 -0.15 0.00 -0.02 0.00 0.00 31.44 28.94 1wj6 n GLU 65 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1wj6 s VAL 66 N 3.27 2.52 0.01 2.62 1.01 0.45 -4.83 120.40 125.44 1wj6 s VAL 66 Ca 0.86 -0.93 -0.22 0.00 0.00 0.00 0.00 61.98 61.69 1wj6 s VAL 66 Cb -0.53 -2.17 -0.05 0.00 0.00 0.00 0.00 36.38 33.63 1wj6 s VAL 66 CO 0.41 0.39 0.65 -0.94 0.00 0.00 0.00 175.10 175.62 1wj6 s SER 67 N 1.32 7.05 -0.13 3.32 1.04 -1.26 0.40 113.70 125.44 1wj6 s SER 67 Ca 0.03 1.25 -0.07 0.00 0.48 0.00 0.00 55.95 57.64 1wj6 s SER 67 Cb -0.15 -2.40 -0.04 0.00 0.10 0.00 0.00 66.02 63.53 1wj6 s SER 67 CO -0.08 0.06 0.13 -0.63 0.98 0.00 0.00 173.24 173.69 1wj6 s ILE 68 N -0.07 5.41 0.00 -1.02 1.01 -1.24 -4.96 121.20 120.34 1wj6 s ILE 68 Ca 0.34 0.18 0.00 0.00 0.00 0.00 0.00 60.65 61.16 1wj6 s ILE 68 Cb -0.19 -3.37 0.00 0.00 0.01 0.00 0.00 42.46 38.91 1wj6 s ILE 68 CO 0.19 0.59 0.00 0.59 0.00 0.00 0.00 174.94 176.31 1wj6 n ASN 69 N 2.22 1.78 -4.82 3.58 3.02 -1.26 -4.79 115.26 114.99 1wj6 n ASN 69 Ca -0.19 0.00 -0.30 0.00 -0.03 0.00 0.00 54.58 54.06 1wj6 n ASN 69 Cb 0.54 0.00 -0.05 0.00 -0.61 0.00 0.00 39.78 39.67 1wj6 n ASN 69 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 1wj6 s SER 70 N -4.26 4.35 0.03 6.41 0.01 -1.26 -4.87 113.70 114.10 1wj6 s SER 70 Ca 0.00 -1.47 -0.29 0.00 1.31 0.00 0.00 55.95 55.50 1wj6 s SER 70 Cb 0.00 0.46 -0.17 0.00 0.21 0.00 0.00 66.02 66.52 1wj6 s SER 70 CO 0.00 -0.95 1.33 -0.61 0.41 0.00 0.00 173.24 173.42 1wj6 h GLN 71 N 1.10 -0.79 -0.87 12.44 5.75 -1.99 -2.78 115.11 127.97 1wj6 h GLN 71 Ca -0.41 0.05 0.30 0.00 -0.15 0.00 0.00 58.65 58.44 1wj6 h GLN 71 Cb 1.31 0.18 -0.16 0.00 1.07 0.00 0.00 27.48 29.88 1wj6 h GLN 71 CO 0.67 -0.47 0.23 0.41 -2.65 0.00 0.00 178.83 177.02 1wj6 n GLY 72 N -0.87 -0.93 0.07 2.39 0.00 -1.26 0.17 105.19 104.75 1wj6 n GLY 72 Ca -0.12 0.78 -0.12 0.00 0.00 0.00 0.00 46.02 46.56 1wj6 n GLY 72 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1wj6 h GLU 73 N 0.00 0.09 -0.38 1.61 5.08 -1.94 -2.84 114.58 116.20 1wj6 h GLU 73 Ca 0.63 -0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.95 1wj6 h GLU 73 Cb 1.50 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 30.71 1wj6 h GLU 73 CO -0.75 0.24 0.17 -0.92 -1.00 0.00 0.00 179.01 176.75 1wj6 h TYR 74 N -0.08 0.55 -0.31 4.33 3.20 0.20 -2.79 116.97 122.06 1wj6 h TYR 74 Ca 0.02 -0.03 0.03 0.00 3.14 0.00 0.00 58.73 61.89 1wj6 h TYR 74 Cb 0.18 -0.17 -0.05 0.00 1.54 0.00 0.00 36.73 38.23 1wj6 h TYR 74 CO -0.01 0.48 -0.30 0.93 -1.64 0.00 0.00 178.16 177.61 1wj6 h GLU 75 N 0.47 -0.14 -0.43 1.82 5.08 0.25 0.60 114.58 122.22 1wj6 h GLU 75 Ca 0.13 0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.58 1wj6 h GLU 75 Cb 0.14 0.03 -0.09 0.00 0.50 0.00 0.00 28.75 29.33 1wj6 h GLU 75 CO -0.01 -0.10 -0.38 0.93 -1.00 0.00 0.00 179.01 178.45 1wj6 h GLU 76 N -0.15 -0.27 -0.91 2.33 4.39 -1.49 0.43 114.58 118.92 1wj6 h GLU 76 Ca 0.05 0.02 0.20 0.00 0.34 0.00 0.00 59.36 59.97 1wj6 h GLU 76 Cb 0.29 0.06 -0.11 0.00 -0.10 0.00 0.00 28.75 28.88 1wj6 h GLU 76 CO -0.37 -0.18 0.45 0.00 -1.16 0.00 0.00 179.01 177.75 1wj6 h ALA 77 N 0.62 1.46 -0.33 3.43 0.00 -0.95 0.98 119.26 124.47 1wj6 h ALA 77 Ca 0.16 0.13 -0.07 0.00 0.00 0.00 0.00 54.91 55.13 1wj6 h ALA 77 Cb 0.56 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 1wj6 h ALA 77 CO -0.58 -0.23 -0.08 -0.07 0.00 0.00 0.00 179.25 178.29 1wj6 h LEU 78 N 0.52 0.53 -0.56 0.00 3.38 0.42 0.41 115.31 120.01 1wj6 h LEU 78 Ca 0.54 -0.13 -0.12 0.00 0.09 0.00 0.00 57.88 58.27 1wj6 h LEU 78 Cb 0.95 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.55 1wj6 h LEU 78 CO -0.46 0.65 -0.17 0.11 0.09 0.00 0.00 178.44 178.67 1wj6 h LYS 79 N 0.52 0.98 -0.38 1.13 1.57 0.44 -3.01 116.57 117.82 1wj6 h LYS 79 Ca 0.10 -0.39 -0.10 0.00 -1.87 0.00 0.00 60.65 58.39 1wj6 h LYS 79 Cb 0.45 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 1wj6 h LYS 79 CO 0.02 1.06 -0.16 1.98 -0.57 0.00 0.00 179.45 181.79 1wj6 h MET 80 N 0.86 0.78 -1.02 3.15 4.05 0.10 -2.83 114.93 120.02 1wj6 h MET 80 Ca 0.12 -0.33 0.25 0.00 -0.28 0.00 0.00 59.70 59.46 1wj6 h MET 80 Cb 0.73 -0.03 -0.10 0.00 -0.80 0.00 0.00 31.60 31.40 1wj6 h MET 80 CO 0.06 0.95 0.64 0.00 0.23 0.00 0.00 176.91 178.79 1wj6 h ALA 81 N 0.81 2.07 -0.58 0.39 0.00 -0.81 0.59 119.26 121.73 1wj6 h ALA 81 Ca 0.09 0.07 0.02 0.00 0.00 0.00 0.00 54.91 55.09 1wj6 h ALA 81 Cb 0.70 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.46 1wj6 h ALA 81 CO 0.05 -0.47 0.37 0.28 0.00 0.00 0.00 179.25 179.48 1wj6 h VAL 82 N 0.48 1.10 -0.26 0.00 2.07 -1.39 0.20 116.25 118.45 1wj6 h VAL 82 Ca 0.59 -0.25 0.03 0.00 0.82 0.00 0.00 66.70 67.89 1wj6 h VAL 82 Cb 1.34 0.30 -0.03 0.00 -1.52 0.00 0.00 31.29 31.38 1wj6 h VAL 82 CO -0.33 0.13 0.09 0.11 0.02 0.00 0.00 177.57 177.59 1wj6 h LYS 83 N 0.73 0.20 0.38 1.57 1.57 0.14 -3.07 116.57 118.09 1wj6 h LYS 83 Ca 0.23 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.98 1wj6 h LYS 83 Cb -0.02 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 1wj6 h LYS 83 CO -0.08 0.13 -0.29 1.96 -0.57 0.00 0.00 179.45 180.61 1wj6 h GLN 84 N 0.21 -0.62 0.00 3.15 4.20 -0.68 -3.46 115.11 117.91 1wj6 h GLN 84 Ca 0.11 0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.87 1wj6 h GLN 84 Cb 0.08 0.14 0.00 0.00 0.30 0.00 0.00 27.48 28.00 1wj6 h GLN 84 CO -0.12 -0.41 0.00 0.41 -0.67 0.00 0.00 178.83 178.04 1wj6 n GLY 85 N -1.34 0.00 2.31 3.46 0.00 -0.01 -4.93 105.19 104.67 1wj6 n GLY 85 Ca -0.08 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.83 1wj6 n GLY 85 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1wj6 n ASN 86 N 0.00 -3.77 -3.84 1.61 4.13 0.48 -4.90 115.26 108.96 1wj6 n ASN 86 Ca 0.00 -0.08 -0.09 0.00 1.68 0.00 0.00 54.58 56.09 1wj6 n ASN 86 Cb 0.00 -2.84 -0.07 0.00 -1.54 0.00 0.00 39.78 35.33 1wj6 n ASN 86 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1wj6 s GLN 87 N -4.83 0.81 -0.06 3.52 1.03 -0.99 0.13 119.66 119.26 1wj6 s GLN 87 Ca 0.08 -0.84 -0.04 0.00 0.04 0.00 0.00 55.36 54.60 1wj6 s GLN 87 Cb -0.03 0.33 0.03 0.00 0.03 0.00 0.00 33.01 33.36 1wj6 s GLN 87 CO 0.10 -0.25 0.14 -1.17 -2.54 0.00 0.00 175.29 171.56 1wj6 s LEU 88 N -2.61 1.11 -0.64 2.60 2.96 0.26 -4.17 118.68 118.19 1wj6 s LEU 88 Ca 0.02 0.28 -0.20 0.00 -0.22 0.00 0.00 54.13 54.00 1wj6 s LEU 88 Cb 0.03 0.40 0.10 0.00 0.50 0.00 0.00 46.19 47.21 1wj6 s LEU 88 CO -0.09 -0.10 0.82 -1.10 -1.32 0.00 0.00 176.35 174.57 1wj6 s GLN 89 N 0.63 3.11 0.09 1.98 -1.52 -1.26 0.28 119.66 122.96 1wj6 s GLN 89 Ca -0.05 -1.19 0.02 0.00 -1.95 0.00 0.00 55.36 52.20 1wj6 s GLN 89 Cb -0.06 -4.29 -0.04 0.00 -0.22 0.00 0.00 33.01 28.40 1wj6 s GLN 89 CO -0.03 -1.65 0.15 -1.64 -0.25 0.00 0.00 175.29 171.87 1wj6 s MET 90 N 3.14 3.11 -0.12 2.91 -1.94 0.47 -1.91 119.30 124.96 1wj6 s MET 90 Ca 0.16 -0.63 -0.00 0.00 -1.71 0.00 0.00 55.69 53.51 1wj6 s MET 90 Cb -0.20 -2.84 0.03 0.00 2.01 0.00 0.00 34.83 33.83 1wj6 s MET 90 CO 0.06 0.56 -0.08 -0.65 -0.01 0.00 0.00 175.02 174.90 1wj6 s GLN 91 N -2.62 1.62 0.28 2.03 -0.21 0.53 0.40 119.66 121.69 1wj6 s GLN 91 Ca 0.32 -0.31 -0.29 0.00 0.02 0.00 0.00 55.36 55.09 1wj6 s GLN 91 Cb -0.12 -1.68 -0.10 0.00 1.00 0.00 0.00 33.01 32.11 1wj6 s GLN 91 CO 0.25 -0.27 1.17 0.08 -2.12 0.00 0.00 175.29 174.39 1wj6 s VAL 92 N 1.68 3.30 -0.34 1.09 1.01 -1.10 0.51 120.40 126.54 1wj6 s VAL 92 Ca 0.05 1.28 -0.01 0.00 0.00 0.00 0.00 61.98 63.30 1wj6 s VAL 92 Cb -0.13 -3.81 0.13 0.00 0.00 0.00 0.00 36.38 32.57 1wj6 s VAL 92 CO -0.09 0.29 0.19 -1.00 0.00 0.00 0.00 175.10 174.50 1wj6 s HIS 93 N -1.00 0.65 0.28 5.22 3.76 -1.25 -4.41 115.29 118.54 1wj6 s HIS 93 Ca 0.47 -1.48 -0.27 0.00 -0.15 0.00 0.00 55.06 53.63 1wj6 s HIS 93 Cb -0.34 -0.92 -0.15 0.00 1.11 0.00 0.00 32.58 32.28 1wj6 s HIS 93 CO 0.43 -0.83 0.73 -1.91 -0.85 0.00 0.00 174.74 172.31 1wj6 n GLU 94 N 4.28 0.67 0.00 1.40 0.00 -1.26 0.16 120.64 125.89 1wj6 n GLU 94 Ca 0.08 0.24 0.00 0.00 0.00 0.00 0.00 57.16 57.48 1wj6 n GLU 94 Cb 0.38 -1.44 0.00 0.00 0.00 0.00 0.00 31.44 30.38 1wj6 n GLU 94 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1wj6 n GLY 95 N 1.64 0.82 3.33 8.31 0.00 0.35 -4.68 105.19 114.96 1wj6 n GLY 95 Ca 0.13 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.90 1wj6 n GLY 95 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wj6 n SER 96 N 0.00 -6.30 -4.76 1.61 2.88 -1.26 -4.87 113.62 100.93 1wj6 n SER 96 Ca 0.00 -0.07 -0.38 0.00 -1.33 0.00 0.00 58.87 57.08 1wj6 n SER 96 Cb 0.00 -3.03 0.02 0.00 -0.75 0.00 0.00 64.21 60.46 1wj6 n SER 96 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1wj6 s GLY 97 N -2.15 2.87 0.33 0.46 0.00 -1.26 -4.97 107.32 102.60 1wj6 s GLY 97 Ca 0.26 1.24 -0.27 0.00 0.00 0.00 0.00 44.72 45.95 1wj6 s GLY 97 CO 0.84 1.77 1.07 2.56 0.00 0.00 0.00 173.10 179.33 1wj6 s PRO 98 N -2.74 4.43 -0.02 2.90 0.04 -1.26 -5.04 135.00 133.30 1wj6 s PRO 98 Ca 0.67 1.65 -0.05 0.00 0.04 0.00 0.00 61.00 63.31 1wj6 s PRO 98 Cb -0.38 -2.89 -0.04 0.00 0.04 0.00 0.00 34.50 31.23 1wj6 s PRO 98 CO 0.46 0.06 0.21 -1.54 0.04 0.00 0.00 177.00 176.23 1wj6 s SER 99 N -1.21 6.42 0.20 6.66 1.04 -1.26 -5.09 113.70 120.45 1wj6 s SER 99 Ca 0.50 0.45 -0.23 0.00 0.48 0.00 0.00 55.95 57.15 1wj6 s SER 99 Cb -0.27 -2.05 0.05 0.00 0.10 0.00 0.00 66.02 63.85 1wj6 s SER 99 CO 0.34 0.29 0.70 -0.44 0.98 0.00 0.00 173.24 175.11 1wj6 s SER 100 N -1.69 -0.39 0.00 7.02 0.01 -1.26 -5.35 113.70 112.05 1wj6 s SER 100 Ca 0.25 -0.30 0.00 0.00 1.31 0.00 0.00 55.95 57.21 1wj6 s SER 100 Cb -0.13 0.63 0.00 0.00 0.21 0.00 0.00 66.02 66.73 1wj6 s SER 100 CO 0.15 -1.10 0.12 0.61 0.41 0.00 0.00 173.24 173.43