#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1auu s LYS 2 N 0.00 0.72 -0.57 0.03 0.00 -1.25 -3.90 119.74 114.78 1auu s LYS 2 Ca 0.00 -1.18 -0.27 0.00 0.00 0.00 0.00 55.97 54.52 1auu s LYS 2 Cb 0.00 0.25 0.03 0.00 0.00 0.00 0.00 37.83 38.12 1auu s LYS 2 CO 0.00 -0.18 1.10 0.42 0.00 0.00 0.00 175.35 176.69 1auu s ILE 3 N -3.92 4.16 -0.02 3.79 1.09 -1.03 -2.09 121.20 123.17 1auu s ILE 3 Ca 0.09 0.67 -0.09 0.00 -1.10 0.00 0.00 60.65 60.21 1auu s ILE 3 Cb 0.07 -4.66 -0.31 0.00 -1.06 0.00 0.00 42.46 36.51 1auu s ILE 3 CO -0.09 -1.26 0.78 0.50 -0.10 0.00 0.00 174.94 174.78 1auu h LYS 4 N 9.46 0.37 -4.38 2.79 3.11 -0.30 0.17 116.57 127.80 1auu h LYS 4 Ca -0.25 -0.64 -0.25 0.00 -2.81 0.00 0.00 60.65 56.70 1auu h LYS 4 Cb 1.06 0.24 -0.12 0.00 -1.00 0.00 0.00 32.23 32.41 1auu h LYS 4 CO 1.15 1.28 -0.42 1.03 -2.81 0.00 0.00 179.45 179.67 1auu s ARG 5 N -2.59 1.49 -0.15 1.90 0.52 0.09 -4.93 118.95 115.28 1auu s ARG 5 Ca -0.13 -1.65 0.01 0.00 -0.52 0.00 0.00 55.73 53.45 1auu s ARG 5 Cb 0.06 0.35 0.02 0.00 0.52 0.00 0.00 34.95 35.90 1auu s ARG 5 CO 0.87 -0.56 -0.16 0.42 0.02 0.00 0.00 175.30 175.89 1auu s ILE 6 N -3.81 1.71 -0.19 1.52 -1.09 -1.26 -1.61 121.20 116.47 1auu s ILE 6 Ca 0.35 -0.73 -0.17 0.00 -2.23 0.00 0.00 60.65 57.86 1auu s ILE 6 Cb 0.03 -1.57 -0.20 0.00 -1.58 0.00 0.00 42.46 39.14 1auu s ILE 6 CO 0.16 0.48 0.21 0.18 -1.23 0.00 0.00 174.94 174.73 1auu n LEU 7 N 4.58 2.08 0.00 2.97 4.77 -0.58 -4.88 117.00 125.93 1auu n LEU 7 Ca -0.18 0.36 0.00 0.00 -0.03 0.00 0.00 56.01 56.15 1auu n LEU 7 Cb 0.50 -1.00 0.00 0.00 -2.33 0.00 0.00 43.42 40.60 1auu n LEU 7 CO 0.23 0.45 0.00 -0.46 -1.33 0.00 0.00 177.39 176.28 1auu n ASN 8 N -4.17 0.00 0.22 -1.43 0.23 0.40 -4.91 115.26 105.61 1auu n ASN 8 Ca -0.34 -0.26 0.07 0.00 -0.53 0.00 0.00 54.58 53.52 1auu n ASN 8 Cb 0.79 0.00 0.52 0.00 -2.08 0.00 0.00 39.78 39.01 1auu n ASN 8 CO 0.00 0.00 0.00 -0.74 -0.93 0.00 0.00 177.26 175.59 1auu h HIS 9 N 0.26 0.00 0.00 -2.53 -0.00 -1.98 -3.24 115.15 107.66 1auu h HIS 9 Ca 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 60.37 60.32 1auu h HIS 9 Cb 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 27.40 1auu h HIS 9 CO 0.00 0.24 -1.55 0.09 -0.00 0.00 0.00 177.93 176.72 1auu n ASN 10 N -3.91 2.51 -4.62 3.26 3.02 -1.26 -0.82 115.26 113.44 1auu n ASN 10 Ca -0.02 0.00 -0.33 0.00 -0.03 0.00 0.00 54.58 54.20 1auu n ASN 10 Cb 0.32 1.31 -0.10 0.00 -0.61 0.00 0.00 39.78 40.71 1auu n ASN 10 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1auu s ALA 11 N -2.63 3.10 -0.14 5.41 0.00 -1.22 0.46 121.76 126.74 1auu s ALA 11 Ca -0.04 -0.96 -0.22 0.00 0.00 0.00 0.00 51.96 50.74 1auu s ALA 11 Cb 0.06 -1.23 0.05 0.00 0.00 0.00 0.00 23.12 22.00 1auu s ALA 11 CO 0.44 0.61 0.56 0.42 0.00 0.00 0.00 175.76 177.80 1auu s ILE 12 N -0.97 0.01 -0.32 0.00 1.09 -0.12 -0.45 121.20 120.43 1auu s ILE 12 Ca 0.16 -0.08 -0.21 0.00 -1.10 0.00 0.00 60.65 59.42 1auu s ILE 12 Cb -0.11 -0.83 -0.00 0.00 -1.06 0.00 0.00 42.46 40.46 1auu s ILE 12 CO 0.07 -0.04 0.67 -0.69 -0.10 0.00 0.00 174.94 174.84 1auu s VAL 13 N -0.39 4.89 0.43 2.92 1.01 -0.63 -0.35 120.40 128.28 1auu s VAL 13 Ca -0.05 0.87 0.06 0.00 0.00 0.00 0.00 61.98 62.86 1auu s VAL 13 Cb -0.03 -4.06 -0.05 0.00 0.00 0.00 0.00 36.38 32.24 1auu s VAL 13 CO 0.04 -0.21 0.13 0.68 0.00 0.00 0.00 175.10 175.73 1auu s VAL 14 N 2.73 2.06 0.39 2.92 -7.23 0.43 0.47 120.40 122.17 1auu s VAL 14 Ca 0.27 -1.80 0.08 0.00 -1.81 0.00 0.00 61.98 58.71 1auu s VAL 14 Cb -0.15 -2.86 -0.06 0.00 0.56 0.00 0.00 36.38 33.88 1auu s VAL 14 CO 0.13 0.00 0.12 -0.54 -0.31 0.00 0.00 175.10 174.50 1auu s LYS 15 N -3.87 2.17 0.17 4.82 1.02 -0.89 0.08 119.74 123.24 1auu s LYS 15 Ca 0.35 -1.84 -0.22 0.00 0.02 0.00 0.00 55.97 54.29 1auu s LYS 15 Cb 0.05 -1.94 0.06 0.00 -0.52 0.00 0.00 37.83 35.48 1auu s LYS 15 CO 0.19 -0.04 0.59 0.34 -0.92 0.00 0.00 175.35 175.51 1auu s ASP 16 N -3.84 -0.49 0.28 2.83 2.15 -0.53 -3.75 116.67 113.31 1auu s ASP 16 Ca 0.39 -0.11 0.01 0.00 0.43 0.00 0.00 52.55 53.27 1auu s ASP 16 Cb 0.03 0.60 0.63 0.00 -0.30 0.00 0.00 42.92 43.88 1auu s ASP 16 CO 0.21 -1.00 1.73 1.56 -0.17 0.00 0.00 175.17 177.51 1auu h GLN 17 N 2.05 0.51 -0.00 4.34 4.20 -2.02 -1.57 115.11 122.61 1auu h GLN 17 Ca -0.32 -0.03 -0.00 0.00 0.06 0.00 0.00 58.65 58.35 1auu h GLN 17 Cb 1.30 -0.11 -0.00 0.00 0.30 0.00 0.00 27.48 28.96 1auu h GLN 17 CO 0.38 0.34 -0.00 -0.91 -0.67 0.00 0.00 178.83 177.96 1auu h ASN 18 N 0.52 0.01 0.00 1.46 2.35 -2.04 -3.49 115.58 114.38 1auu h ASN 18 Ca 0.51 -0.43 0.00 0.00 -0.55 0.00 0.00 56.30 55.83 1auu h ASN 18 Cb 0.85 -0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.22 1auu h ASN 18 CO -0.44 0.44 0.00 -1.84 -1.65 0.00 0.00 177.43 173.94 1auu n GLU 19 N -4.88 -2.19 -2.22 0.81 0.28 -0.59 -5.13 120.64 106.72 1auu n GLU 19 Ca -0.08 0.00 -0.41 0.00 -0.16 0.00 0.00 57.16 56.51 1auu n GLU 19 Cb 0.23 0.00 -0.03 0.00 1.43 0.00 0.00 31.44 33.07 1auu n GLU 19 CO 0.00 0.00 0.00 -2.00 -0.16 0.00 0.00 177.13 174.97 1auu s GLU 20 N -1.20 4.41 0.01 3.44 2.12 -1.26 -1.46 118.70 124.77 1auu s GLU 20 Ca 0.00 2.07 0.03 0.00 0.36 0.00 0.00 54.97 57.43 1auu s GLU 20 Cb 0.00 -3.16 -0.01 0.00 0.26 0.00 0.00 34.13 31.22 1auu s GLU 20 CO 0.00 -0.17 -0.10 -1.59 -0.54 0.00 0.00 175.26 172.86 1auu s LYS 21 N -0.80 0.74 -0.17 4.30 -2.85 0.11 -3.95 119.74 117.12 1auu s LYS 21 Ca 0.53 -0.49 -0.20 0.00 -1.00 0.00 0.00 55.97 54.81 1auu s LYS 21 Cb -0.37 -0.70 -0.03 0.00 -2.06 0.00 0.00 37.83 34.67 1auu s LYS 21 CO 0.43 0.18 0.57 0.42 0.10 0.00 0.00 175.35 177.06 1auu s ILE 22 N -0.53 5.08 -0.28 3.79 -1.09 0.23 -0.43 121.20 127.97 1auu s ILE 22 Ca 0.01 1.10 -0.09 0.00 -2.23 0.00 0.00 60.65 59.43 1auu s ILE 22 Cb -0.05 -3.90 -0.03 0.00 -1.58 0.00 0.00 42.46 36.90 1auu s ILE 22 CO 0.00 0.18 0.14 -0.76 -1.23 0.00 0.00 174.94 173.28 1auu s LEU 23 N 1.50 3.85 -0.35 2.97 1.02 0.53 -0.21 118.68 128.00 1auu s LEU 23 Ca 0.28 -0.21 0.01 0.00 0.02 0.00 0.00 54.13 54.22 1auu s LEU 23 Cb -0.16 -2.03 0.09 0.00 0.02 0.00 0.00 46.19 44.12 1auu s LEU 23 CO 0.11 -0.08 0.07 -0.76 0.02 0.00 0.00 176.35 175.71 1auu s LEU 24 N 1.68 4.61 -0.07 1.79 1.43 -0.77 -0.95 118.68 126.41 1auu s LEU 24 Ca 0.06 -1.86 -0.03 0.00 -1.03 0.00 0.00 54.13 51.27 1auu s LEU 24 Cb -0.16 -1.70 0.04 0.00 0.03 0.00 0.00 46.19 44.40 1auu s LEU 24 CO 0.07 -0.39 0.13 -0.83 0.23 0.00 0.00 176.35 175.57 1auu s GLY 25 N 1.30 0.04 -0.59 -3.19 0.00 0.17 -0.92 107.32 104.13 1auu s GLY 25 Ca 0.05 0.55 -0.29 0.00 0.00 0.00 0.00 44.72 45.03 1auu s GLY 25 CO -0.05 1.30 2.45 0.00 0.00 0.00 0.00 173.10 176.80 1auu n ALA 26 N 4.79 0.75 -0.08 3.20 0.00 -1.26 0.33 120.51 128.23 1auu n ALA 26 Ca -0.15 -0.59 0.00 0.00 0.00 0.00 0.00 53.44 52.69 1auu n ALA 26 Cb 0.51 -2.85 0.00 0.00 0.00 0.00 0.00 19.45 17.11 1auu n ALA 26 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1auu n GLY 27 N 6.21 0.95 0.31 0.00 0.00 -1.23 -4.99 105.19 106.44 1auu n GLY 27 Ca 0.45 -0.06 -0.09 0.00 0.00 0.00 0.00 46.02 46.31 1auu n GLY 27 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1auu h ILE 28 N 0.00 1.27 0.00 -0.61 2.10 0.10 -2.13 117.51 118.24 1auu h ILE 28 Ca 0.00 -1.18 -0.01 0.00 1.08 0.00 0.00 64.86 64.75 1auu h ILE 28 Cb 0.00 0.81 -0.00 0.00 -1.09 0.00 0.00 36.82 36.54 1auu h ILE 28 CO 0.00 0.43 -0.07 0.00 -1.08 0.00 0.00 178.15 177.43 1auu h ALA 29 N 0.98 1.75 -2.59 0.18 0.00 -1.22 -3.40 119.26 114.96 1auu h ALA 29 Ca 0.17 -0.06 -0.52 0.00 0.00 0.00 0.00 54.91 54.50 1auu h ALA 29 Cb 0.58 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 1auu h ALA 29 CO 0.03 0.08 0.35 0.12 0.00 0.00 0.00 179.25 179.83 1auu s PHE 30 N -4.77 3.82 -0.02 0.00 5.36 -0.80 -3.55 117.98 118.02 1auu s PHE 30 Ca -0.04 1.79 0.00 0.00 -0.96 0.00 0.00 56.93 57.71 1auu s PHE 30 Cb 0.16 -3.03 0.00 0.00 -0.34 0.00 0.00 43.02 39.81 1auu s PHE 30 CO 0.65 0.23 0.00 -1.71 -1.46 0.00 0.00 175.22 172.93 1auu n ASN 31 N 2.68 -1.21 -3.14 6.13 2.85 -1.26 -4.98 115.26 116.33 1auu n ASN 31 Ca 0.02 0.00 -0.14 0.00 -0.11 0.00 0.00 54.58 54.34 1auu n ASN 31 Cb 0.49 -0.54 -0.03 0.00 1.24 0.00 0.00 39.78 40.94 1auu n ASN 31 CO 0.00 0.00 0.00 -1.59 -2.11 0.00 0.00 177.26 173.56 1auu s LYS 32 N -3.84 1.99 0.25 1.20 0.00 -1.23 -4.78 119.74 113.33 1auu s LYS 32 Ca 0.00 -1.74 -0.15 0.00 0.00 0.00 0.00 55.97 54.08 1auu s LYS 32 Cb 0.00 0.47 0.00 0.00 0.00 0.00 0.00 37.83 38.31 1auu s LYS 32 CO 0.00 -0.85 0.54 0.15 0.00 0.00 0.00 175.35 175.19 1auu s LYS 33 N -2.87 1.60 0.10 1.78 3.01 -1.26 -5.05 119.74 117.05 1auu s LYS 33 Ca 0.28 -1.18 -0.31 0.00 -1.01 0.00 0.00 55.97 53.76 1auu s LYS 33 Cb -0.01 0.51 -0.09 0.00 -1.01 0.00 0.00 37.83 37.23 1auu s LYS 33 CO 0.20 -0.68 1.62 0.21 0.51 0.00 0.00 175.35 177.20 1auu s LYS 34 N -3.99 4.21 0.00 1.68 2.20 -1.26 -1.41 119.74 121.17 1auu s LYS 34 Ca 0.19 2.33 0.00 0.00 -0.36 0.00 0.00 55.97 58.13 1auu s LYS 34 Cb -0.02 -3.45 0.00 0.00 -1.51 0.00 0.00 37.83 32.85 1auu s LYS 34 CO 0.08 -0.69 0.00 -1.71 -0.36 0.00 0.00 175.35 172.68 1auu n ASN 35 N 5.05 -3.36 -4.90 1.43 5.15 0.59 -4.84 115.26 114.38 1auu n ASN 35 Ca 0.15 0.00 -0.28 0.00 -0.60 0.00 0.00 54.58 53.85 1auu n ASN 35 Cb 0.40 -1.65 -0.03 0.00 -0.53 0.00 0.00 39.78 37.98 1auu n ASN 35 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1auu s ASP 36 N -2.12 6.43 0.18 1.20 2.15 -0.50 -4.50 116.67 119.50 1auu s ASP 36 Ca 0.00 0.85 -0.30 0.00 0.43 0.00 0.00 52.55 53.53 1auu s ASP 36 Cb 0.00 -2.20 -0.08 0.00 -0.30 0.00 0.00 42.92 40.34 1auu s ASP 36 CO 0.00 -0.32 1.14 -0.63 -0.17 0.00 0.00 175.17 175.19 1auu s ILE 37 N -2.28 3.75 -0.01 4.11 -1.09 -1.25 -2.46 121.20 121.96 1auu s ILE 37 Ca 0.46 1.49 -0.20 0.00 -2.23 0.00 0.00 60.65 60.18 1auu s ILE 37 Cb -0.10 -3.95 -0.05 0.00 -1.58 0.00 0.00 42.46 36.77 1auu s ILE 37 CO 0.33 0.25 0.57 0.54 -1.23 0.00 0.00 174.94 175.40 1auu s VAL 38 N -0.15 4.94 0.27 2.92 0.11 -1.25 -4.86 120.40 122.38 1auu s VAL 38 Ca 0.51 1.20 -0.29 0.00 -2.93 0.00 0.00 61.98 60.46 1auu s VAL 38 Cb -0.31 -3.91 -0.09 0.00 -1.53 0.00 0.00 36.38 30.54 1auu s VAL 38 CO 0.36 0.42 1.20 -0.62 -3.33 0.00 0.00 175.10 173.12 1auu s ASP 39 N -0.18 7.06 0.35 3.54 2.15 -1.26 -4.92 116.67 123.40 1auu s ASP 39 Ca 0.30 2.40 0.17 0.00 0.43 0.00 0.00 52.55 55.85 1auu s ASP 39 Cb -0.18 -2.63 0.59 0.00 -0.30 0.00 0.00 42.92 40.40 1auu s ASP 39 CO 0.16 -0.33 1.70 1.55 -0.17 0.00 0.00 175.17 178.08 1auu h PRO 40 N 4.04 0.00 -0.66 4.34 0.13 -1.96 -2.90 132.00 134.99 1auu h PRO 40 Ca -0.47 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 64.72 1auu h PRO 40 Cb 1.22 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.31 1auu h PRO 40 CO 0.69 0.44 0.43 1.03 -0.23 0.00 0.00 178.00 180.36 1auu h SER 41 N 0.00 0.60 1.01 1.44 0.87 -2.05 -1.40 113.55 114.01 1auu h SER 41 Ca -0.00 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.49 1auu h SER 41 Cb 0.96 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 62.78 1auu h SER 41 CO 0.06 0.39 -1.03 0.07 -0.53 0.00 0.00 176.83 175.79 1auu h LYS 42 N 0.68 0.00 -6.16 2.24 2.10 -1.93 -3.45 116.57 110.05 1auu h LYS 42 Ca 0.28 0.00 -0.58 0.00 -2.00 0.00 0.00 60.65 58.35 1auu h LYS 42 Cb 0.23 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.55 1auu h LYS 42 CO -0.09 0.14 1.36 0.42 -2.00 0.00 0.00 179.45 179.28 1auu s ILE 43 N -3.17 3.30 -0.17 0.07 1.01 -0.53 -4.31 121.20 117.40 1auu s ILE 43 Ca -0.00 0.30 0.18 0.00 0.00 0.00 0.00 60.65 61.13 1auu s ILE 43 Cb 0.09 -3.40 -0.25 0.00 0.01 0.00 0.00 42.46 38.90 1auu s ILE 43 CO 0.79 -0.26 0.12 -0.62 0.00 0.00 0.00 174.94 174.97 1auu n GLU 44 N 8.55 0.79 -3.90 2.79 1.02 -1.18 -4.96 120.64 123.75 1auu n GLU 44 Ca 0.26 -0.03 -0.11 0.00 -0.02 0.00 0.00 57.16 57.26 1auu n GLU 44 Cb 0.46 -1.50 -0.11 0.00 -0.02 0.00 0.00 31.44 30.27 1auu n GLU 44 CO 0.00 0.00 0.00 0.15 1.18 0.00 0.00 177.13 178.46 1auu s LYS 45 N -2.59 0.33 -0.33 3.49 1.02 -0.10 -4.96 119.74 116.60 1auu s LYS 45 Ca -0.09 -0.36 -0.00 0.00 0.02 0.00 0.00 55.97 55.53 1auu s LYS 45 Cb 0.07 0.13 0.11 0.00 -0.52 0.00 0.00 37.83 37.61 1auu s LYS 45 CO 0.81 -0.07 0.12 0.99 -0.92 0.00 0.00 175.35 176.28 1auu s THR 46 N -1.08 0.88 0.22 2.17 2.01 -1.26 -1.84 115.64 116.74 1auu s THR 46 Ca -0.12 -1.54 -0.03 0.00 0.31 0.00 0.00 61.69 60.31 1auu s THR 46 Cb -0.07 -1.66 -0.05 0.00 0.01 0.00 0.00 72.50 70.73 1auu s THR 46 CO 0.00 -0.72 0.44 -0.36 -0.69 0.00 0.00 174.62 173.29 1auu s PHE 47 N 1.45 3.48 -0.07 4.92 0.40 0.71 -4.88 117.98 123.99 1auu s PHE 47 Ca 0.11 0.49 -0.04 0.00 -0.60 0.00 0.00 56.93 56.90 1auu s PHE 47 Cb -0.18 -1.97 0.04 0.00 0.51 0.00 0.00 43.02 41.41 1auu s PHE 47 CO -0.21 0.33 0.16 0.42 0.70 0.00 0.00 175.22 176.61 1auu s ILE 48 N -1.89 -0.04 -0.18 0.64 1.01 -1.26 0.76 121.20 120.23 1auu s ILE 48 Ca 0.41 0.14 -0.29 0.00 0.00 0.00 0.00 60.65 60.91 1auu s ILE 48 Cb -0.11 -0.25 -0.03 0.00 0.01 0.00 0.00 42.46 42.07 1auu s ILE 48 CO 0.28 0.06 1.62 0.00 0.00 0.00 0.00 174.94 176.90 1auu s ARG 49 N 0.99 3.88 -0.24 2.79 1.70 -1.25 -4.97 118.95 121.84 1auu s ARG 49 Ca -0.08 1.78 0.01 0.00 -0.47 0.00 0.00 55.73 56.98 1auu s ARG 49 Cb -0.09 -4.02 0.06 0.00 -0.57 0.00 0.00 34.95 30.33 1auu s ARG 49 CO -0.05 -1.19 -0.07 0.15 -1.08 0.00 0.00 175.30 173.06 1auu s LYS 50 N 4.53 1.77 -0.12 3.89 3.01 -1.26 -4.98 119.74 126.58 1auu s LYS 50 Ca 0.72 -1.09 -0.09 0.00 -1.01 0.00 0.00 55.97 54.50 1auu s LYS 50 Cb -0.27 -2.67 -0.05 0.00 -1.01 0.00 0.00 37.83 33.83 1auu s LYS 50 CO 0.29 -0.60 -0.21 -3.47 0.51 0.00 0.00 175.35 171.88 1auu n ASP 51 N 4.61 1.33 -4.73 2.83 2.03 -1.26 -4.98 116.55 116.38 1auu n ASP 51 Ca -0.12 0.22 -0.41 0.00 0.52 0.00 0.00 54.79 55.00 1auu n ASP 51 Cb 0.43 -0.52 -0.04 0.00 -0.72 0.00 0.00 41.12 40.28 1auu n ASP 51 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 1auu s THR 52 N -2.40 4.28 0.00 5.18 2.01 -1.26 -5.00 115.64 118.46 1auu s THR 52 Ca -0.20 1.90 0.00 0.00 0.31 0.00 0.00 61.69 63.70 1auu s THR 52 Cb 0.06 -4.21 0.00 0.00 0.01 0.00 0.00 72.50 68.35 1auu s THR 52 CO 0.27 0.30 0.08 -0.81 -0.69 0.00 0.00 174.62 173.76 1auu n PRO 53 N 2.71 0.00 0.13 4.92 -0.04 -1.26 -4.99 135.00 136.47 1auu n PRO 53 Ca 0.03 0.47 0.00 0.00 -0.04 0.00 0.00 63.50 63.96 1auu n PRO 53 Cb 0.48 -1.01 0.00 0.00 -0.04 0.00 0.00 33.50 32.93 1auu n PRO 53 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 1auu n ASP 54 N -1.92 -0.68 0.00 3.54 8.00 -1.26 -5.24 116.55 118.98 1auu n ASP 54 Ca 0.00 0.45 0.04 0.00 0.71 0.00 0.00 54.79 55.99 1auu n ASP 54 Cb 0.00 0.81 0.22 0.00 -0.02 0.00 0.00 41.12 42.14 1auu n ASP 54 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81