#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3da7 s ARG 4 N 0.00 3.61 0.39 1.61 1.70 -1.26 -5.07 118.95 119.94 3da7 s ARG 4 Ca 0.00 1.33 0.07 0.00 -0.47 0.00 0.00 55.73 56.66 3da7 s ARG 4 Cb 0.00 -2.07 -0.08 0.00 -0.57 0.00 0.00 34.95 32.24 3da7 s ARG 4 CO 0.00 -0.59 0.01 0.95 -1.08 0.00 0.00 175.30 174.59 3da7 s THR 5 N -2.12 1.91 0.07 4.99 -4.23 -1.26 -4.89 115.64 110.11 3da7 s THR 5 Ca 0.66 -2.02 0.03 0.00 -1.18 0.00 0.00 61.69 59.18 3da7 s THR 5 Cb -0.17 -2.94 -0.03 0.00 1.34 0.00 0.00 72.50 70.70 3da7 s THR 5 CO 0.26 -0.02 -0.09 0.26 -0.54 0.00 0.00 174.62 174.49 3da7 s TRP 6 N -2.78 0.83 0.23 3.99 0.52 -1.25 -0.55 118.94 119.93 3da7 s TRP 6 Ca 0.35 -0.60 0.02 0.00 0.02 0.00 0.00 56.10 55.89 3da7 s TRP 6 Cb 0.09 -0.48 -0.05 0.00 -1.15 0.00 0.00 33.47 31.88 3da7 s TRP 6 CO 0.17 -0.07 0.03 1.03 0.02 0.00 0.00 176.95 178.13 3da7 s ARG 7 N -2.24 1.32 0.13 4.98 0.52 -0.07 -0.24 118.95 123.34 3da7 s ARG 7 Ca -0.02 -1.68 0.04 0.00 -0.52 0.00 0.00 55.73 53.55 3da7 s ARG 7 Cb -0.06 -0.45 -0.04 0.00 0.52 0.00 0.00 34.95 34.92 3da7 s ARG 7 CO -0.00 -0.16 -0.10 -1.83 0.02 0.00 0.00 175.30 173.22 3da7 s GLU 8 N -3.92 1.00 0.03 3.54 -1.05 -0.18 -1.43 118.70 116.68 3da7 s GLU 8 Ca 0.30 -1.36 -0.08 0.00 -0.15 0.00 0.00 54.97 53.69 3da7 s GLU 8 Cb 0.07 -0.61 -0.00 0.00 -0.44 0.00 0.00 34.13 33.15 3da7 s GLU 8 CO 0.09 0.08 0.15 0.00 0.95 0.00 0.00 175.26 176.53 3da7 s ALA 9 N -3.03 -0.26 0.52 -0.84 0.00 -0.19 -0.50 121.76 117.45 3da7 s ALA 9 Ca 0.13 -0.32 -0.19 0.00 0.00 0.00 0.00 51.96 51.58 3da7 s ALA 9 Cb 0.01 0.23 -0.07 0.00 0.00 0.00 0.00 23.12 23.28 3da7 s ALA 9 CO 0.00 -0.31 1.05 -0.51 0.00 0.00 0.00 175.76 175.99 3da7 s ASP 10 N -1.92 6.17 0.01 0.00 1.11 -0.15 -0.50 116.67 121.39 3da7 s ASP 10 Ca -0.08 1.90 0.04 0.00 0.18 0.00 0.00 52.55 54.60 3da7 s ASP 10 Cb -0.03 -2.55 -0.01 0.00 1.07 0.00 0.00 42.92 41.40 3da7 s ASP 10 CO -0.03 -0.90 -0.13 -0.63 1.18 0.00 0.00 175.17 174.66 3da7 s ILE 11 N -2.12 1.04 -0.77 0.77 -1.09 -0.69 -4.75 121.20 113.60 3da7 s ILE 11 Ca 0.66 -0.74 0.00 0.00 -2.23 0.00 0.00 60.65 58.34 3da7 s ILE 11 Cb -0.16 -0.91 0.00 0.00 -1.58 0.00 0.00 42.46 39.81 3da7 s ILE 11 CO 0.25 0.16 0.00 0.59 -1.23 0.00 0.00 174.94 174.71 3da7 n ASN 12 N 2.39 -3.41 -4.67 3.58 3.02 -1.26 -4.56 115.26 110.34 3da7 n ASN 12 Ca -0.16 0.09 -0.41 0.00 -0.03 0.00 0.00 54.58 54.07 3da7 n ASN 12 Cb 0.55 -2.19 -0.04 0.00 -0.61 0.00 0.00 39.78 37.49 3da7 n ASN 12 CO 0.00 0.00 0.00 -0.47 -2.62 0.00 0.00 177.26 174.17 3da7 s TYR 13 N -2.35 3.43 0.00 3.10 5.04 -1.26 -4.94 117.35 120.37 3da7 s TYR 13 Ca 0.00 1.26 0.00 0.00 -2.44 0.00 0.00 57.07 55.89 3da7 s TYR 13 Cb 0.00 -3.00 0.00 0.00 0.35 0.00 0.00 41.96 39.31 3da7 s TYR 13 CO 0.00 -0.22 0.00 0.25 -1.34 0.00 0.00 175.55 174.24 3da7 n THR 14 N 4.67 0.00 -4.16 4.34 -2.24 -1.26 -4.96 114.28 110.66 3da7 n THR 14 Ca 0.04 0.02 -0.11 0.00 -2.27 0.00 0.00 64.05 61.74 3da7 n THR 14 Cb 0.49 -1.00 -0.10 0.00 -2.10 0.00 0.00 70.33 67.62 3da7 n THR 14 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3da7 s SER 15 N -1.06 0.23 0.00 3.42 1.04 -1.26 -4.84 113.70 111.22 3da7 s SER 15 Ca 0.00 -1.26 0.00 0.00 0.48 0.00 0.00 55.95 55.17 3da7 s SER 15 Cb 0.00 0.34 0.00 0.00 0.10 0.00 0.00 66.02 66.46 3da7 s SER 15 CO 0.00 -0.78 0.00 0.61 0.98 0.00 0.00 173.24 174.05 3da7 n GLY 16 N -0.17 0.72 3.77 7.32 0.00 -1.25 -4.87 105.19 110.70 3da7 n GLY 16 Ca -0.03 -1.50 -0.40 0.00 0.00 0.00 0.00 46.02 44.10 3da7 n GLY 16 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3da7 s PHE 17 N 0.00 3.20 0.82 1.61 0.08 -1.26 -4.30 117.98 118.13 3da7 s PHE 17 Ca 0.00 1.53 -0.13 0.00 0.12 0.00 0.00 56.93 58.44 3da7 s PHE 17 Cb 0.00 -3.51 0.07 0.00 -0.57 0.00 0.00 43.02 39.02 3da7 s PHE 17 CO 0.00 -1.37 1.06 0.54 -0.10 0.00 0.00 175.22 175.35 3da7 n ARG 18 N 0.75 0.09 -1.72 0.44 1.74 -1.26 -4.99 116.66 111.72 3da7 n ARG 18 Ca 0.01 0.10 -0.05 0.00 -0.77 0.00 0.00 57.85 57.14 3da7 n ARG 18 Cb 0.44 -2.32 0.01 0.00 -1.02 0.00 0.00 32.46 29.56 3da7 n ARG 18 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 3da7 n ASN 19 N -2.90 0.95 -1.01 0.55 0.23 -1.26 -5.03 115.26 106.78 3da7 n ASN 19 Ca 0.12 -1.35 0.11 0.00 -0.53 0.00 0.00 54.58 52.93 3da7 n ASN 19 Cb 0.51 -0.04 0.26 0.00 -2.08 0.00 0.00 39.78 38.43 3da7 n ASN 19 CO 0.00 0.00 0.00 -1.54 -0.93 0.00 0.00 177.26 174.79 3da7 n SER 20 N -2.36 2.99 -4.67 0.53 3.41 -1.26 -4.93 113.62 107.33 3da7 n SER 20 Ca 0.01 -1.94 -0.38 0.00 -0.26 0.00 0.00 58.87 56.30 3da7 n SER 20 Cb 0.12 -0.26 -0.07 0.00 -0.26 0.00 0.00 64.21 63.74 3da7 n SER 20 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 3da7 s ASP 21 N -1.36 6.50 0.06 4.04 1.11 -1.26 -1.37 116.67 124.39 3da7 s ASP 21 Ca 0.38 0.59 0.01 0.00 0.18 0.00 0.00 52.55 53.72 3da7 s ASP 21 Cb 0.21 -2.26 -0.03 0.00 1.07 0.00 0.00 42.92 41.91 3da7 s ASP 21 CO 0.29 -0.10 -0.06 -0.13 1.18 0.00 0.00 175.17 176.35 3da7 s ARG 22 N 1.33 0.63 -0.10 8.23 1.81 0.10 -1.71 118.95 129.24 3da7 s ARG 22 Ca 0.21 -1.01 0.02 0.00 -1.72 0.00 0.00 55.73 53.22 3da7 s ARG 22 Cb -0.15 -0.17 -0.02 0.00 -0.45 0.00 0.00 34.95 34.17 3da7 s ARG 22 CO 0.09 -0.00 -0.15 -1.50 -0.68 0.00 0.00 175.30 173.05 3da7 s ILE 23 N -2.52 2.87 -0.12 1.52 1.10 0.35 -1.10 121.20 123.30 3da7 s ILE 23 Ca -0.00 -0.75 0.01 0.00 -0.51 0.00 0.00 60.65 59.40 3da7 s ILE 23 Cb -0.02 -2.17 -0.01 0.00 0.15 0.00 0.00 42.46 40.41 3da7 s ILE 23 CO -0.03 0.55 -0.16 -0.76 -2.11 0.00 0.00 174.94 172.43 3da7 s LEU 24 N 0.06 2.55 -0.02 8.50 2.01 0.25 -1.02 118.68 131.01 3da7 s LEU 24 Ca -0.06 -0.39 0.02 0.00 0.01 0.00 0.00 54.13 53.72 3da7 s LEU 24 Cb -0.15 -1.56 0.00 0.00 0.01 0.00 0.00 46.19 44.50 3da7 s LEU 24 CO 0.05 0.17 -0.08 -0.72 1.01 0.00 0.00 176.35 176.78 3da7 s TYR 25 N 0.31 0.80 0.57 0.29 1.13 -0.51 -0.29 117.35 119.65 3da7 s TYR 25 Ca -0.12 -0.18 0.03 0.00 -1.41 0.00 0.00 57.07 55.39 3da7 s TYR 25 Cb -0.16 -0.57 0.06 0.00 -1.10 0.00 0.00 41.96 40.19 3da7 s TYR 25 CO 0.06 -0.07 0.79 -1.54 -2.51 0.00 0.00 175.55 172.28 3da7 s SER 26 N 0.14 5.11 0.54 -0.18 1.04 -0.07 -0.89 113.70 119.39 3da7 s SER 26 Ca -0.02 -0.31 0.28 0.00 0.48 0.00 0.00 55.95 56.38 3da7 s SER 26 Cb -0.07 -0.45 1.56 0.00 0.10 0.00 0.00 66.02 67.16 3da7 s SER 26 CO 0.00 -1.27 2.13 0.77 0.98 0.00 0.00 173.24 175.86 3da7 h SER 27 N 0.06 0.00 -0.55 7.02 4.64 -1.17 0.43 113.55 123.98 3da7 h SER 27 Ca -0.38 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.94 3da7 h SER 27 Cb 1.29 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 3da7 h SER 27 CO 0.46 0.08 0.00 -0.90 -0.87 0.00 0.00 176.83 175.60 3da7 n ASP 28 N -3.75 5.23 -2.35 4.97 3.85 -1.26 -4.95 116.55 118.29 3da7 n ASP 28 Ca -0.02 -2.78 -0.21 0.00 -0.71 0.00 0.00 54.79 51.07 3da7 n ASP 28 Cb 0.18 -0.65 -0.01 0.00 -1.35 0.00 0.00 41.12 39.29 3da7 n ASP 28 CO 0.00 0.00 0.00 0.79 -1.01 0.00 0.00 177.20 176.98 3da7 n TRP 29 N 0.67 -0.95 -2.01 2.11 7.02 0.14 -5.00 117.44 119.42 3da7 n TRP 29 Ca 0.25 0.00 -0.41 0.00 -1.02 0.00 0.00 57.50 56.33 3da7 n TRP 29 Cb 1.08 -3.92 -0.02 0.00 -2.42 0.00 0.00 31.31 26.03 3da7 n TRP 29 CO 0.00 0.00 0.00 -0.51 -2.02 0.00 0.00 177.69 175.16 3da7 s LEU 30 N -5.95 4.39 -0.05 -0.99 1.43 -1.26 -4.79 118.68 111.45 3da7 s LEU 30 Ca 0.00 2.80 0.01 0.00 -1.03 0.00 0.00 54.13 55.91 3da7 s LEU 30 Cb 0.00 -3.65 0.02 0.00 0.03 0.00 0.00 46.19 42.59 3da7 s LEU 30 CO 0.00 -0.65 -0.06 -0.63 0.23 0.00 0.00 176.35 175.24 3da7 s ILE 31 N -1.03 0.66 0.09 -0.59 1.01 -1.26 -0.89 121.20 119.19 3da7 s ILE 31 Ca 0.51 -0.17 0.04 0.00 0.00 0.00 0.00 60.65 61.02 3da7 s ILE 31 Cb -0.42 -0.68 -0.03 0.00 0.01 0.00 0.00 42.46 41.34 3da7 s ILE 31 CO 0.55 0.26 -0.10 -0.31 0.00 0.00 0.00 174.94 175.34 3da7 s TYR 32 N 1.02 1.02 0.18 3.97 1.51 0.61 0.25 117.35 125.90 3da7 s TYR 32 Ca -0.09 -0.63 0.08 0.00 -1.01 0.00 0.00 57.07 55.42 3da7 s TYR 32 Cb -0.14 -0.56 -0.04 0.00 -0.11 0.00 0.00 41.96 41.10 3da7 s TYR 32 CO -0.00 -0.01 -0.17 -1.59 -1.11 0.00 0.00 175.55 172.66 3da7 s LYS 33 N -2.58 1.29 -0.01 -0.62 -2.85 0.12 0.87 119.74 115.97 3da7 s LYS 33 Ca 0.03 -1.45 0.02 0.00 -1.00 0.00 0.00 55.97 53.57 3da7 s LYS 33 Cb -0.04 -1.29 -0.01 0.00 -2.06 0.00 0.00 37.83 34.44 3da7 s LYS 33 CO 0.00 0.25 -0.08 -0.08 0.10 0.00 0.00 175.35 175.54 3da7 s THR 34 N -2.27 0.64 0.00 3.79 -1.32 -0.26 0.31 115.64 116.54 3da7 s THR 34 Ca 0.17 -0.35 0.00 0.00 -1.21 0.00 0.00 61.69 60.31 3da7 s THR 34 Cb -0.05 -0.54 0.00 0.00 -1.51 0.00 0.00 72.50 70.40 3da7 s THR 34 CO 0.07 0.18 0.95 0.35 -2.21 0.00 0.00 174.62 173.96 3da7 n THR 35 N 2.89 0.91 -2.19 5.08 -2.24 -1.26 -0.72 114.28 116.75 3da7 n THR 35 Ca -0.13 -0.93 -0.06 0.00 -2.27 0.00 0.00 64.05 60.66 3da7 n THR 35 Cb 0.57 0.55 0.07 0.00 -2.10 0.00 0.00 70.33 69.42 3da7 n THR 35 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3da7 n ASP 36 N -0.45 2.70 -3.33 3.42 5.68 -1.24 -4.58 116.55 118.75 3da7 n ASP 36 Ca 0.00 -3.09 -0.16 0.00 -0.50 0.00 0.00 54.79 51.04 3da7 n ASP 36 Cb 0.26 -0.41 0.08 0.00 -1.14 0.00 0.00 41.12 39.91 3da7 n ASP 36 CO 0.00 0.00 0.00 1.57 -1.33 0.00 0.00 177.20 177.44 3da7 n HIS 37 N -0.59 -2.20 -1.03 2.11 -0.00 -0.47 -3.04 115.22 110.01 3da7 n HIS 37 Ca 0.23 0.90 -0.01 0.00 -0.00 0.00 0.00 57.72 58.84 3da7 n HIS 37 Cb 0.89 -4.79 -0.00 0.00 -0.00 0.00 0.00 29.99 26.08 3da7 n HIS 37 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.34 177.00 3da7 n TYR 38 N -3.85 0.00 -0.02 1.57 4.02 -1.26 -4.92 117.16 112.70 3da7 n TYR 38 Ca -0.23 0.00 -0.13 0.00 -0.01 0.00 0.00 57.90 57.53 3da7 n TYR 38 Cb 0.65 -0.85 -0.10 0.00 -0.02 0.00 0.00 39.34 39.03 3da7 n TYR 38 CO 0.00 0.00 0.00 1.96 -1.01 0.00 0.00 176.86 177.81 3da7 h GLN 39 N 0.55 0.05 -4.58 -0.72 4.20 -1.95 -3.45 115.11 109.21 3da7 h GLN 39 Ca -0.02 -0.03 -0.26 0.00 0.06 0.00 0.00 58.65 58.40 3da7 h GLN 39 Cb 0.38 0.00 -0.20 0.00 0.30 0.00 0.00 27.48 27.97 3da7 h GLN 39 CO 0.03 0.55 -0.73 0.95 -0.67 0.00 0.00 178.83 178.97 3da7 s THR 40 N -4.15 0.57 0.08 -0.54 -4.23 -1.26 -5.11 115.64 101.00 3da7 s THR 40 Ca -0.16 -1.26 0.09 0.00 -1.18 0.00 0.00 61.69 59.18 3da7 s THR 40 Cb 0.02 -0.84 -0.03 0.00 1.34 0.00 0.00 72.50 72.99 3da7 s THR 40 CO 0.69 -0.49 -0.25 -0.36 -0.54 0.00 0.00 174.62 173.67 3da7 s PHE 41 N -1.86 2.13 -0.08 3.99 0.08 -1.26 -4.46 117.98 116.53 3da7 s PHE 41 Ca -0.05 -0.40 0.05 0.00 0.12 0.00 0.00 56.93 56.65 3da7 s PHE 41 Cb -0.07 -1.22 -0.01 0.00 -0.57 0.00 0.00 43.02 41.16 3da7 s PHE 41 CO -0.01 0.20 -0.23 0.99 -0.10 0.00 0.00 175.22 176.07 3da7 s THR 42 N -0.95 2.19 0.33 0.64 2.01 0.15 -4.93 115.64 115.08 3da7 s THR 42 Ca 0.11 -1.00 -0.27 0.00 0.31 0.00 0.00 61.69 60.84 3da7 s THR 42 Cb -0.10 -1.82 -0.09 0.00 0.01 0.00 0.00 72.50 70.50 3da7 s THR 42 CO 0.04 0.56 1.02 -0.75 -0.69 0.00 0.00 174.62 174.80 3da7 s LYS 43 N 0.01 4.48 -0.36 4.92 2.20 -1.26 0.15 119.74 129.88 3da7 s LYS 43 Ca -0.08 1.53 -0.05 0.00 -0.36 0.00 0.00 55.97 57.01 3da7 s LYS 43 Cb -0.15 -2.86 0.07 0.00 -1.51 0.00 0.00 37.83 33.38 3da7 s LYS 43 CO 0.05 0.14 0.12 0.42 -0.36 0.00 0.00 175.35 175.73 3da7 s ILE 44 N -1.47 3.52 0.00 5.43 1.01 0.14 -4.88 121.20 124.95 3da7 s ILE 44 Ca 0.50 -1.46 0.00 0.00 0.00 0.00 0.00 60.65 59.69 3da7 s ILE 44 Cb -0.24 -3.13 0.00 0.00 0.01 0.00 0.00 42.46 39.10 3da7 s ILE 44 CO 0.30 -0.33 0.00 -1.14 0.00 0.00 0.00 174.94 173.77 3da7 n ARG 45 N 4.73 0.00 -4.46 2.79 0.00 -1.26 -4.40 116.66 114.05 3da7 n ARG 45 Ca -0.10 0.00 -0.33 0.00 -0.00 0.00 0.00 57.85 57.42 3da7 n ARG 45 Cb 0.43 0.00 -0.16 0.00 0.00 0.00 0.00 32.46 32.73 3da7 n ARG 45 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.63 177.75 3da7 s PHE 53 N 0.00 2.73 -0.21 -0.14 5.36 -1.26 -5.20 117.98 119.26 3da7 s PHE 53 Ca 0.00 -1.40 -0.01 0.00 -0.96 0.00 0.00 56.93 54.57 3da7 s PHE 53 Cb 0.00 -1.86 0.02 0.00 -0.34 0.00 0.00 43.02 40.83 3da7 s PHE 53 CO 0.00 -0.66 -0.13 0.34 -1.46 0.00 0.00 175.22 173.32 3da7 s ASP 54 N 0.98 3.75 0.25 6.13 3.68 -1.26 -4.99 116.67 125.22 3da7 s ASP 54 Ca -0.03 -0.67 -0.01 0.00 2.13 0.00 0.00 52.55 53.97 3da7 s ASP 54 Cb -0.15 -1.59 0.32 0.00 -1.45 0.00 0.00 42.92 40.05 3da7 s ASP 54 CO -0.05 -0.04 1.71 1.23 0.13 0.00 0.00 175.17 178.14 3da7 h GLY 55 N 7.99 0.74 1.93 2.66 0.00 -2.06 -2.22 103.07 112.11 3da7 h GLY 55 Ca -0.40 -0.56 -0.19 0.00 0.00 0.00 0.00 47.33 46.17 3da7 h GLY 55 CO 0.61 0.52 -0.89 -2.08 0.00 0.00 0.00 176.54 174.70 3da7 h VAL 56 N 0.61 1.59 -0.33 4.60 2.07 -1.99 -2.66 116.25 120.13 3da7 h VAL 56 Ca 0.10 -2.89 -0.01 0.00 0.82 0.00 0.00 66.70 64.72 3da7 h VAL 56 Cb 0.60 2.59 -0.02 0.00 -1.52 0.00 0.00 31.29 32.94 3da7 h VAL 56 CO 0.04 0.83 0.16 0.00 0.02 0.00 0.00 177.57 178.62 3da7 h ALA 57 N 1.07 0.43 -0.52 1.67 0.00 -1.90 -0.79 119.26 119.22 3da7 h ALA 57 Ca -0.02 -0.10 0.08 0.00 0.00 0.00 0.00 54.91 54.86 3da7 h ALA 57 Cb 1.55 -0.13 -0.06 0.00 0.00 0.00 0.00 17.79 19.14 3da7 h ALA 57 CO 0.12 -0.01 0.16 0.22 0.00 0.00 0.00 179.25 179.74 3da7 h ASP 58 N 0.40 0.12 -0.04 0.00 1.82 -1.37 0.33 116.42 117.68 3da7 h ASP 58 Ca 0.11 0.07 -0.00 0.00 -0.39 0.00 0.00 57.03 56.83 3da7 h ASP 58 Cb 0.13 0.08 -0.00 0.00 0.68 0.00 0.00 39.33 40.21 3da7 h ASP 58 CO -0.01 0.09 0.02 0.22 -1.61 0.00 0.00 179.24 177.95 3da7 h TYR 59 N 0.32 0.06 0.04 0.28 5.03 -1.25 -0.03 116.97 121.42 3da7 h TYR 59 Ca 0.26 -0.00 0.02 0.00 2.58 0.00 0.00 58.73 61.59 3da7 h TYR 59 Cb 0.31 -0.02 -0.04 0.00 1.55 0.00 0.00 36.73 38.54 3da7 h TYR 59 CO -0.19 0.14 -0.22 -0.07 -1.32 0.00 0.00 178.16 176.50 3da7 h LEU 60 N -0.05 -0.65 -0.22 2.82 3.38 -0.80 0.19 115.31 119.97 3da7 h LEU 60 Ca 0.01 0.09 0.00 0.00 0.09 0.00 0.00 57.88 58.07 3da7 h LEU 60 Cb 0.11 0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.11 3da7 h LEU 60 CO -0.00 -0.30 0.14 1.56 0.09 0.00 0.00 178.44 179.93 3da7 h GLN 61 N -0.38 0.30 0.38 1.13 1.08 -0.27 0.19 115.11 117.54 3da7 h GLN 61 Ca 0.05 -0.02 -0.02 0.00 -1.45 0.00 0.00 58.65 57.21 3da7 h GLN 61 Cb 0.44 -0.07 0.00 0.00 -0.05 0.00 0.00 27.48 27.80 3da7 h GLN 61 CO -0.18 0.22 -0.18 1.15 -0.95 0.00 0.00 178.83 178.89 3da7 h THR 62 N 0.29 0.54 -0.06 -0.54 2.02 -0.93 -3.36 112.91 110.87 3da7 h THR 62 Ca 0.08 -0.54 0.00 0.00 0.77 0.00 0.00 66.41 66.72 3da7 h THR 62 Cb -0.01 0.78 0.00 0.00 -1.74 0.00 0.00 68.15 67.18 3da7 h THR 62 CO -0.02 0.09 0.00 -1.22 0.37 0.00 0.00 175.52 174.74 3da7 n TYR 63 N -5.18 0.05 -3.91 3.16 4.01 0.65 -4.99 117.16 110.95 3da7 n TYR 63 Ca -0.10 -0.03 -0.25 0.00 -0.16 0.00 0.00 57.90 57.36 3da7 n TYR 63 Cb 0.28 -0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.30 3da7 n TYR 63 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12 3da7 n HIS 64 N 1.06 -1.75 -3.56 -0.72 8.25 0.65 -4.96 115.22 114.19 3da7 n HIS 64 Ca 0.11 0.78 -0.07 0.00 -0.26 0.00 0.00 57.72 58.28 3da7 n HIS 64 Cb 0.47 -3.86 -0.02 0.00 1.12 0.00 0.00 29.99 27.71 3da7 n HIS 64 CO 0.00 0.00 0.00 -1.59 0.64 0.00 0.00 176.34 175.39 3da7 s LYS 65 N -6.45 0.97 0.48 -0.41 -2.85 -1.26 -5.07 119.74 105.16 3da7 s LYS 65 Ca 0.08 -0.42 -0.20 0.00 -1.00 0.00 0.00 55.97 54.43 3da7 s LYS 65 Cb -0.04 0.41 -0.09 0.00 -2.06 0.00 0.00 37.83 36.05 3da7 s LYS 65 CO 0.87 -0.43 1.02 -0.51 0.10 0.00 0.00 175.35 176.40 3da7 s LEU 66 N -2.63 3.85 1.14 2.77 1.43 -1.26 -3.98 118.68 120.01 3da7 s LEU 66 Ca 0.06 1.86 -0.13 0.00 -1.03 0.00 0.00 54.13 54.90 3da7 s LEU 66 Cb -0.01 -4.55 0.27 0.00 0.03 0.00 0.00 46.19 41.93 3da7 s LEU 66 CO -0.06 -0.70 1.04 -2.84 0.23 0.00 0.00 176.35 174.02 3da7 s PRO 67 N -3.27 -0.76 0.00 1.29 0.02 -1.26 -4.88 135.00 126.15 3da7 s PRO 67 Ca 0.66 0.82 0.13 0.00 0.02 0.00 0.00 61.00 62.63 3da7 s PRO 67 Cb -0.15 -1.57 0.61 0.00 0.02 0.00 0.00 34.50 33.41 3da7 s PRO 67 CO 0.19 -3.61 1.42 -0.40 -0.33 0.00 0.00 177.00 174.27 3da7 n ASP 68 N -4.83 0.71 -1.41 2.53 5.68 -1.26 -3.46 116.55 114.51 3da7 n ASP 68 Ca 0.03 -1.73 0.09 0.00 -0.50 0.00 0.00 54.79 52.68 3da7 n ASP 68 Cb 0.54 -0.06 0.33 0.00 -1.14 0.00 0.00 41.12 40.79 3da7 n ASP 68 CO 0.00 0.00 0.00 -0.46 -1.33 0.00 0.00 177.20 175.41 3da7 n ASN 69 N -0.23 4.45 -4.58 -1.12 6.94 -1.26 -4.96 115.26 114.50 3da7 n ASN 69 Ca 0.11 -2.43 -0.33 0.00 -0.02 0.00 0.00 54.58 51.91 3da7 n ASN 69 Cb 0.15 -0.53 -0.11 0.00 -2.36 0.00 0.00 39.78 36.93 3da7 n ASN 69 CO 0.00 0.00 0.00 -0.31 -1.03 0.00 0.00 177.26 175.92 3da7 s TYR 70 N -1.80 2.88 0.00 -2.53 2.02 -1.22 -0.78 117.35 115.92 3da7 s TYR 70 Ca 0.47 -0.03 0.01 0.00 -0.37 0.00 0.00 57.07 57.15 3da7 s TYR 70 Cb 0.30 -1.63 -0.01 0.00 -0.40 0.00 0.00 41.96 40.23 3da7 s TYR 70 CO 0.23 0.35 -0.04 0.96 -1.57 0.00 0.00 175.55 175.48 3da7 s ILE 71 N -0.93 0.30 0.88 2.71 -4.36 -0.28 -4.91 121.20 114.61 3da7 s ILE 71 Ca 0.15 -0.28 -0.10 0.00 -0.26 0.00 0.00 60.65 60.16 3da7 s ILE 71 Cb -0.11 -0.28 0.12 0.00 1.25 0.00 0.00 42.46 43.44 3da7 s ILE 71 CO 0.06 0.01 1.13 0.42 0.24 0.00 0.00 174.94 176.80 3da7 s THR 72 N -0.27 2.42 0.18 8.37 -4.23 -1.07 -1.17 115.64 119.86 3da7 s THR 72 Ca -0.00 0.14 -0.13 0.00 -1.18 0.00 0.00 61.69 60.51 3da7 s THR 72 Cb -0.03 -2.29 0.08 0.00 1.34 0.00 0.00 72.50 71.61 3da7 s THR 72 CO -0.00 -0.18 1.78 0.11 -0.54 0.00 0.00 174.62 175.79 3da7 h LYS 73 N -1.67 0.47 -0.49 3.99 1.57 -1.97 -0.79 116.57 117.68 3da7 h LYS 73 Ca -0.43 -0.03 0.06 0.00 -1.87 0.00 0.00 60.65 58.38 3da7 h LYS 73 Cb 1.26 -0.11 -0.05 0.00 0.08 0.00 0.00 32.23 33.41 3da7 h LYS 73 CO 0.44 0.31 0.18 0.66 -0.57 0.00 0.00 179.45 180.47 3da7 h SER 74 N 0.48 0.19 -0.82 0.86 4.64 -1.99 -1.42 113.55 115.50 3da7 h SER 74 Ca 0.23 0.06 0.01 0.00 -0.47 0.00 0.00 61.79 61.61 3da7 h SER 74 Cb 0.16 0.04 -0.04 0.00 -0.31 0.00 0.00 62.40 62.25 3da7 h SER 74 CO -0.17 0.14 0.54 -0.33 -0.87 0.00 0.00 176.83 176.13 3da7 h GLU 75 N 0.36 1.08 0.00 4.77 5.08 -1.73 -2.39 114.58 121.74 3da7 h GLU 75 Ca 0.23 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.52 3da7 h GLU 75 Cb 0.23 -0.24 0.00 0.00 0.50 0.00 0.00 28.75 29.24 3da7 h GLU 75 CO -0.23 0.72 0.00 0.00 -1.00 0.00 0.00 179.01 178.50 3da7 h ALA 76 N 1.29 1.00 0.00 3.43 0.00 -0.09 -2.58 119.26 122.31 3da7 h ALA 76 Ca 0.30 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.21 3da7 h ALA 76 Cb -0.12 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.67 3da7 h ALA 76 CO -0.06 0.00 -1.34 0.94 0.00 0.00 0.00 179.25 178.79 3da7 n GLN 77 N -3.00 0.42 -0.07 0.00 7.27 -0.92 -1.54 117.38 119.54 3da7 n GLN 77 Ca 0.00 -0.05 0.12 0.00 0.07 0.00 0.00 57.00 57.14 3da7 n GLN 77 Cb 0.27 -1.59 0.19 0.00 2.41 0.00 0.00 30.24 31.51 3da7 n GLN 77 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 3da7 n ALA 78 N -1.98 2.46 -0.69 1.69 0.00 -0.98 -3.07 120.51 117.94 3da7 n ALA 78 Ca -0.00 -0.77 0.07 0.00 0.00 0.00 0.00 53.44 52.74 3da7 n ALA 78 Cb 0.48 -0.87 0.37 0.00 0.00 0.00 0.00 19.45 19.43 3da7 n ALA 78 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3da7 n LEU 79 N 1.27 5.20 0.00 0.00 4.77 -0.98 -4.93 117.00 122.33 3da7 n LEU 79 Ca 0.16 -2.64 0.00 0.00 -0.03 0.00 0.00 56.01 53.51 3da7 n LEU 79 Cb 0.57 -0.65 0.00 0.00 -2.33 0.00 0.00 43.42 41.01 3da7 n LEU 79 CO 0.15 0.63 0.00 0.61 -1.33 0.00 0.00 177.39 177.45 3da7 n GLY 80 N 0.68 0.51 3.63 -0.72 0.00 -1.17 -4.67 105.19 103.44 3da7 n GLY 80 Ca 0.25 -0.86 -0.43 0.00 0.00 0.00 0.00 46.02 44.99 3da7 n GLY 80 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 3da7 s TRP 81 N -2.00 2.60 -0.41 1.61 -0.00 -0.59 -4.92 118.94 115.23 3da7 s TRP 81 Ca 0.00 0.82 -0.09 0.00 -0.00 0.00 0.00 56.10 56.84 3da7 s TRP 81 Cb 0.00 -3.89 0.08 0.00 -0.00 0.00 0.00 33.47 29.66 3da7 s TRP 81 CO 0.00 -1.93 0.24 0.08 -0.00 0.00 0.00 176.95 175.35 3da7 s VAL 82 N 4.44 4.13 0.17 5.86 1.01 -1.26 -4.61 120.40 130.14 3da7 s VAL 82 Ca 0.59 -1.41 -0.21 0.00 0.00 0.00 0.00 61.98 60.95 3da7 s VAL 82 Cb -0.18 -3.53 0.08 0.00 0.00 0.00 0.00 36.38 32.75 3da7 s VAL 82 CO 0.23 -0.48 1.62 0.00 0.00 0.00 0.00 175.10 176.47 3da7 h ALA 83 N 8.37 -0.03 0.00 5.51 0.00 -1.99 0.25 119.26 131.37 3da7 h ALA 83 Ca -0.22 0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.81 3da7 h ALA 83 Cb 1.08 0.56 0.00 0.00 0.00 0.00 0.00 17.79 19.43 3da7 h ALA 83 CO 0.74 -0.63 0.00 -1.13 0.00 0.00 0.00 179.25 178.22 3da7 n SER 84 N -5.40 0.00 0.00 0.00 3.41 -1.26 -1.81 113.62 108.56 3da7 n SER 84 Ca 0.01 -0.53 -0.03 0.00 -0.26 0.00 0.00 58.87 58.07 3da7 n SER 84 Cb 0.31 -0.08 -0.11 0.00 -0.26 0.00 0.00 64.21 64.07 3da7 n SER 84 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 3da7 n LYS 85 N -1.08 0.63 -2.66 4.33 4.81 0.79 -5.01 118.16 119.97 3da7 n LYS 85 Ca 0.15 0.20 -0.05 0.00 -0.87 0.00 0.00 58.31 57.75 3da7 n LYS 85 Cb 0.11 -1.76 0.01 0.00 0.02 0.00 0.00 35.03 33.41 3da7 n LYS 85 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3da7 n GLY 86 N 1.47 0.62 0.47 3.14 0.00 -0.68 -4.91 105.19 105.30 3da7 n GLY 86 Ca -0.14 -0.52 0.05 0.00 0.00 0.00 0.00 46.02 45.42 3da7 n GLY 86 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3da7 n ASN 87 N 0.67 2.77 -0.29 1.61 6.94 -1.25 -3.88 115.26 121.82 3da7 n ASN 87 Ca -0.00 -2.17 0.02 0.00 -0.02 0.00 0.00 54.58 52.41 3da7 n ASN 87 Cb 0.51 -0.22 0.16 0.00 -2.36 0.00 0.00 39.78 37.88 3da7 n ASN 87 CO 0.00 0.00 0.00 0.25 -1.03 0.00 0.00 177.26 176.48 3da7 h LEU 88 N 1.37 0.67 0.00 -4.53 5.85 -1.87 0.77 115.31 117.56 3da7 h LEU 88 Ca 0.00 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.77 3da7 h LEU 88 Cb 0.77 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 41.71 3da7 h LEU 88 CO 0.03 0.39 0.00 0.00 -0.34 0.00 0.00 178.44 178.51 3da7 n ALA 89 N -2.38 1.40 -0.12 1.25 0.00 -1.26 -0.05 120.51 119.35 3da7 n ALA 89 Ca 0.13 -0.03 -0.15 0.00 0.00 0.00 0.00 53.44 53.39 3da7 n ALA 89 Cb 0.26 -1.13 -0.13 0.00 0.00 0.00 0.00 19.45 18.45 3da7 n ALA 89 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3da7 n ASP 90 N -1.46 1.35 0.01 0.00 8.00 0.23 -3.76 116.55 120.92 3da7 n ASP 90 Ca 0.02 -0.09 0.01 0.00 0.71 0.00 0.00 54.79 55.44 3da7 n ASP 90 Cb 0.09 0.04 -0.10 0.00 -0.02 0.00 0.00 41.12 41.12 3da7 n ASP 90 CO 0.00 0.00 0.00 1.33 -0.39 0.00 0.00 177.20 178.14 3da7 n VAL 91 N -3.10 0.96 -3.47 2.53 0.24 -1.00 -4.69 118.33 109.80 3da7 n VAL 91 Ca -0.42 -0.67 -0.26 0.00 -2.04 0.00 0.00 64.34 60.95 3da7 n VAL 91 Cb 1.04 -0.53 -0.12 0.00 -1.47 0.00 0.00 33.84 32.76 3da7 n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3da7 s ALA 92 N -3.00 0.52 0.16 2.33 0.00 0.92 -4.94 121.76 117.75 3da7 s ALA 92 Ca -0.05 -1.34 -0.31 0.00 0.00 0.00 0.00 51.96 50.27 3da7 s ALA 92 Cb 0.09 -1.60 -0.09 0.00 0.00 0.00 0.00 23.12 21.53 3da7 s ALA 92 CO 0.83 -1.91 1.41 -2.14 0.00 0.00 0.00 175.76 173.95 3da7 s PRO 93 N 1.60 4.31 0.00 0.00 0.02 -1.25 -3.01 135.00 136.68 3da7 s PRO 93 Ca 0.14 2.15 0.00 0.00 0.02 0.00 0.00 61.00 63.31 3da7 s PRO 93 Cb -0.19 -3.20 0.00 0.00 0.02 0.00 0.00 34.50 31.13 3da7 s PRO 93 CO -0.16 -0.43 0.00 0.41 -0.33 0.00 0.00 177.00 176.49 3da7 n GLY 94 N 3.13 2.98 3.84 0.52 0.00 -1.26 -5.02 105.19 109.38 3da7 n GLY 94 Ca 0.10 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.80 3da7 n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3da7 s LYS 95 N -0.19 3.78 0.15 1.61 1.02 -1.16 -4.91 119.74 120.03 3da7 s LYS 95 Ca 0.00 0.93 0.06 0.00 0.02 0.00 0.00 55.97 56.99 3da7 s LYS 95 Cb 0.00 -2.11 -0.04 0.00 -0.52 0.00 0.00 37.83 35.16 3da7 s LYS 95 CO 0.00 -0.42 -0.14 -1.12 -0.92 0.00 0.00 175.35 172.75 3da7 s SER 96 N -3.31 2.16 0.32 2.83 0.01 0.04 -4.87 113.70 110.89 3da7 s SER 96 Ca 0.58 -0.90 -0.28 0.00 1.31 0.00 0.00 55.95 56.66 3da7 s SER 96 Cb -0.11 -0.08 -0.09 0.00 0.21 0.00 0.00 66.02 65.95 3da7 s SER 96 CO 0.38 -0.17 1.11 -0.63 0.41 0.00 0.00 173.24 174.33 3da7 s ILE 97 N -2.54 3.45 0.00 1.44 1.09 -1.26 -1.13 121.20 122.26 3da7 s ILE 97 Ca 0.14 1.36 0.00 0.00 -1.10 0.00 0.00 60.65 61.05 3da7 s ILE 97 Cb -0.03 -3.83 0.00 0.00 -1.06 0.00 0.00 42.46 37.55 3da7 s ILE 97 CO 0.04 0.25 0.00 0.61 -0.10 0.00 0.00 174.94 175.74 3da7 n GLY 98 N 0.94 1.78 0.00 6.18 0.00 -0.32 -0.98 105.19 112.79 3da7 n GLY 98 Ca 0.01 -0.78 0.00 0.00 0.00 0.00 0.00 46.02 45.25 3da7 n GLY 98 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3da7 n GLY 99 N -0.48 0.44 3.80 -0.02 0.00 0.34 -2.60 105.19 106.67 3da7 n GLY 99 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.66 3da7 n GLY 99 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3da7 s ASP 100 N -2.66 7.20 0.23 1.61 1.01 -1.14 -4.79 116.67 118.14 3da7 s ASP 100 Ca 0.00 1.73 -0.31 0.00 0.71 0.00 0.00 52.55 54.68 3da7 s ASP 100 Cb 0.00 -2.54 -0.14 0.00 1.01 0.00 0.00 42.92 41.25 3da7 s ASP 100 CO 0.00 -0.11 1.31 -0.38 0.21 0.00 0.00 175.17 176.20 3da7 n ILE 101 N 0.33 1.08 -4.09 0.77 5.41 -1.26 -1.01 119.36 120.59 3da7 n ILE 101 Ca 0.02 -0.27 -0.33 0.00 1.00 0.00 0.00 62.75 63.17 3da7 n ILE 101 Cb 0.51 -1.30 -0.16 0.00 -0.71 0.00 0.00 39.64 37.98 3da7 n ILE 101 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 176.55 176.67 3da7 s PHE 102 N -0.23 2.92 -2.19 1.39 5.36 0.67 -4.72 117.98 121.19 3da7 s PHE 102 Ca 0.68 -1.76 0.30 0.00 -0.96 0.00 0.00 56.93 55.18 3da7 s PHE 102 Cb -0.69 -1.94 1.38 0.00 -0.34 0.00 0.00 43.02 41.42 3da7 s PHE 102 CO 0.52 -0.81 1.93 0.43 -1.46 0.00 0.00 175.22 175.83 3da7 n SER 103 N 4.59 0.81 -3.86 6.13 7.64 -1.26 -3.94 113.62 123.73 3da7 n SER 103 Ca -0.19 -1.18 -0.24 0.00 1.01 0.00 0.00 58.87 58.27 3da7 n SER 103 Cb 0.48 -0.01 -0.00 0.00 -1.01 0.00 0.00 64.21 63.67 3da7 n SER 103 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 3da7 n ASN 104 N -0.42 -0.82 0.21 6.43 5.15 -1.26 -4.80 115.26 119.75 3da7 n ASN 104 Ca 0.20 -0.95 0.06 0.00 -0.60 0.00 0.00 54.58 53.29 3da7 n ASN 104 Cb 0.26 -3.40 0.46 0.00 -0.53 0.00 0.00 39.78 36.56 3da7 n ASN 104 CO 0.00 0.00 0.00 0.03 1.40 0.00 0.00 177.26 178.69 3da7 h ARG 105 N -1.85 0.00 -0.10 1.20 3.08 -1.99 0.40 114.38 115.12 3da7 h ARG 105 Ca -0.63 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.42 3da7 h ARG 105 Cb 1.37 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.42 3da7 h ARG 105 CO 0.60 0.29 0.00 0.39 -1.07 0.00 0.00 179.97 180.18 3da7 n GLU 106 N -3.94 1.71 -2.18 0.04 -0.58 -1.26 -4.93 120.64 109.50 3da7 n GLU 106 Ca -0.02 -1.05 -0.16 0.00 -0.42 0.00 0.00 57.16 55.52 3da7 n GLU 106 Cb 0.36 -1.44 -0.02 0.00 -0.57 0.00 0.00 31.44 29.78 3da7 n GLU 106 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3da7 n GLY 107 N 1.15 0.00 0.24 0.62 0.00 0.13 -4.85 105.19 102.49 3da7 n GLY 107 Ca 0.17 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.33 3da7 n GLY 107 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3da7 h LYS 108 N 0.00 0.00 -5.98 1.61 1.57 -1.92 -3.43 116.57 108.42 3da7 h LYS 108 Ca -0.36 0.00 -0.61 0.00 -1.87 0.00 0.00 60.65 57.80 3da7 h LYS 108 Cb 1.21 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.47 3da7 h LYS 108 CO 0.45 0.06 -0.31 -0.51 -0.57 0.00 0.00 179.45 178.57 3da7 s LEU 109 N -6.28 4.38 0.27 2.94 1.43 -1.26 -4.98 118.68 115.18 3da7 s LEU 109 Ca 0.04 0.71 -0.30 0.00 -1.03 0.00 0.00 54.13 53.55 3da7 s LEU 109 Cb 0.07 -2.71 -0.11 0.00 0.03 0.00 0.00 46.19 43.47 3da7 s LEU 109 CO 0.62 0.25 1.56 -2.16 0.23 0.00 0.00 176.35 176.85 3da7 s PRO 110 N -1.62 4.16 0.00 1.29 0.04 -1.26 -4.93 135.00 132.69 3da7 s PRO 110 Ca 0.28 2.50 0.00 0.00 0.04 0.00 0.00 61.00 63.82 3da7 s PRO 110 Cb -0.14 -3.05 0.00 0.00 0.04 0.00 0.00 34.50 31.35 3da7 s PRO 110 CO 0.15 -0.58 0.00 0.41 0.04 0.00 0.00 177.00 177.02 3da7 n GLY 111 N 2.35 3.11 2.72 0.56 0.00 -1.26 -5.00 105.19 107.68 3da7 n GLY 111 Ca 0.08 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.90 3da7 n GLY 111 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60