#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r57 s SER 2 N 0.00 5.50 -0.12 7.83 0.01 -1.26 -4.73 113.70 120.93 1r57 s SER 2 Ca 0.00 -0.80 -0.27 0.00 1.31 0.00 0.00 55.95 56.19 1r57 s SER 2 Cb 0.00 -2.56 0.06 0.00 0.21 0.00 0.00 66.02 63.73 1r57 s SER 2 CO 0.00 -2.40 0.65 0.21 0.41 0.00 0.00 173.24 172.11 1r57 s ASN 3 N 7.21 -0.64 0.00 2.44 2.47 -1.26 -5.11 114.94 120.05 1r57 s ASN 3 Ca 0.63 0.91 0.00 0.00 0.42 0.00 0.00 52.86 54.82 1r57 s ASN 3 Cb -0.05 0.84 0.00 0.00 -1.45 0.00 0.00 41.25 40.58 1r57 s ASN 3 CO -0.01 -0.46 0.00 0.00 -3.72 0.00 0.00 177.10 172.91 1r57 n LEU 4 N 1.61 0.00 -1.24 3.21 -0.00 -1.26 -3.33 117.00 115.98 1r57 n LEU 4 Ca -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.84 1r57 n LEU 4 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 1r57 n LEU 4 CO 0.17 0.00 -0.34 -0.62 -0.00 0.00 0.00 177.39 176.60 1r57 n GLU 5 N 0.00 -3.52 -2.49 1.47 1.02 -1.26 -2.63 120.64 113.22 1r57 n GLU 5 Ca 0.00 2.58 -0.40 0.00 -0.02 0.00 0.00 57.16 59.33 1r57 n GLU 5 Cb 0.00 -2.88 -0.03 0.00 -0.02 0.00 0.00 31.44 28.51 1r57 n GLU 5 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1r57 s ILE 6 N -2.39 3.80 -0.31 -3.67 1.01 -1.26 -3.58 121.20 114.80 1r57 s ILE 6 Ca 0.00 -0.36 -0.25 0.00 0.00 0.00 0.00 60.65 60.04 1r57 s ILE 6 Cb 0.00 -4.89 0.01 0.00 0.01 0.00 0.00 42.46 37.59 1r57 s ILE 6 CO 0.00 -1.79 0.88 -0.54 0.00 0.00 0.00 174.94 173.49 1r57 s LYS 7 N 5.45 3.98 -0.13 2.79 -0.14 -0.34 -4.90 119.74 126.45 1r57 s LYS 7 Ca 0.46 0.72 -0.07 0.00 -1.36 0.00 0.00 55.97 55.72 1r57 s LYS 7 Cb -0.03 -3.74 -0.04 0.00 -1.68 0.00 0.00 37.83 32.34 1r57 s LYS 7 CO -0.01 -0.77 0.13 1.14 -0.76 0.00 0.00 175.35 175.09 1r57 s GLN 8 N 3.19 3.50 -0.29 1.68 -2.07 -1.26 -0.32 119.66 124.09 1r57 s GLN 8 Ca 0.37 -0.15 -0.26 0.00 -1.82 0.00 0.00 55.36 53.49 1r57 s GLN 8 Cb -0.13 -3.20 0.19 0.00 -1.09 0.00 0.00 33.01 28.78 1r57 s GLN 8 CO 0.14 0.72 1.41 0.20 -1.32 0.00 0.00 175.29 176.44 1r57 s GLY 9 N -0.87 0.27 -1.57 2.60 0.00 0.33 -4.99 107.32 103.10 1r57 s GLY 9 Ca 0.14 3.30 -0.08 0.00 0.00 0.00 0.00 44.72 48.09 1r57 s GLY 9 CO 0.03 1.70 0.46 -1.84 0.00 0.00 0.00 173.10 173.45 1r57 n GLU 10 N 1.28 -2.58 -1.21 2.90 0.28 -1.26 0.24 120.64 120.30 1r57 n GLU 10 Ca -0.07 0.31 -0.07 0.00 -0.16 0.00 0.00 57.16 57.16 1r57 n GLU 10 Cb 0.57 -4.53 -0.03 0.00 1.43 0.00 0.00 31.44 28.89 1r57 n GLU 10 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 1r57 n ASN 11 N -2.82 -4.41 -4.07 -1.84 3.02 -1.26 -4.99 115.26 98.88 1r57 n ASN 11 Ca -0.16 0.18 -0.28 0.00 -0.03 0.00 0.00 54.58 54.28 1r57 n ASN 11 Cb 0.61 -2.54 -0.17 0.00 -0.61 0.00 0.00 39.78 37.07 1r57 n ASN 11 CO 0.00 0.00 0.00 -0.75 -2.62 0.00 0.00 177.26 173.89 1r57 s LYS 12 N -2.27 2.21 -0.48 3.52 2.20 0.14 -2.54 119.74 122.52 1r57 s LYS 12 Ca 0.00 -0.57 -0.15 0.00 -0.36 0.00 0.00 55.97 54.89 1r57 s LYS 12 Cb 0.00 -1.83 0.09 0.00 -1.51 0.00 0.00 37.83 34.57 1r57 s LYS 12 CO 0.00 -0.01 0.40 -0.06 -0.36 0.00 0.00 175.35 175.32 1r57 s PHE 13 N 0.82 3.26 -0.13 4.03 0.40 -0.58 -0.51 117.98 125.28 1r57 s PHE 13 Ca -0.10 -1.10 0.03 0.00 -0.60 0.00 0.00 56.93 55.15 1r57 s PHE 13 Cb -0.16 -3.27 0.01 0.00 0.51 0.00 0.00 43.02 40.11 1r57 s PHE 13 CO 0.01 -0.85 -0.23 1.52 0.70 0.00 0.00 175.22 176.37 1r57 s TYR 14 N 1.60 2.63 -0.35 0.36 1.13 0.56 -0.65 117.35 122.63 1r57 s TYR 14 Ca 0.04 -1.24 -0.21 0.00 -1.41 0.00 0.00 57.07 54.25 1r57 s TYR 14 Cb -0.25 -1.77 0.00 0.00 -1.10 0.00 0.00 41.96 38.83 1r57 s TYR 14 CO 0.05 -0.54 0.66 0.42 -2.51 0.00 0.00 175.55 173.62 1r57 s ILE 15 N 0.65 4.87 0.00 -3.49 1.01 0.88 -1.20 121.20 123.92 1r57 s ILE 15 Ca -0.11 0.67 0.00 0.00 0.00 0.00 0.00 60.65 61.20 1r57 s ILE 15 Cb -0.16 -4.08 0.00 0.00 0.01 0.00 0.00 42.46 38.22 1r57 s ILE 15 CO 0.02 -0.31 0.00 0.61 0.00 0.00 0.00 174.94 175.26 1r57 n GLY 16 N 4.61 0.68 0.03 6.18 0.00 -1.08 -0.97 105.19 114.64 1r57 n GLY 16 Ca -0.01 -0.73 0.13 0.00 0.00 0.00 0.00 46.02 45.41 1r57 n GLY 16 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1r57 n ASP 17 N 0.00 0.28 -3.55 1.61 2.03 -1.21 -4.67 116.55 111.04 1r57 n ASP 17 Ca 0.00 -0.01 -0.11 0.00 0.52 0.00 0.00 54.79 55.19 1r57 n ASP 17 Cb 0.00 -0.14 -0.03 0.00 -0.72 0.00 0.00 41.12 40.23 1r57 n ASP 17 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1r57 s ASP 18 N -2.87 -0.44 0.23 1.67 2.15 -1.26 -4.90 116.67 111.25 1r57 s ASP 18 Ca 0.17 -0.19 -0.08 0.00 0.43 0.00 0.00 52.55 52.88 1r57 s ASP 18 Cb 0.19 0.59 0.20 0.00 -0.30 0.00 0.00 42.92 43.60 1r57 s ASP 18 CO 0.57 -1.01 1.86 -0.33 -0.17 0.00 0.00 175.17 176.10 1r57 h GLU 19 N 2.08 1.19 -0.00 4.34 3.07 -1.99 -1.06 114.58 122.21 1r57 h GLU 19 Ca -0.32 -0.12 0.00 0.00 -0.50 0.00 0.00 59.36 58.42 1r57 h GLU 19 Cb 1.29 -0.24 0.00 0.00 -0.84 0.00 0.00 28.75 28.96 1r57 h GLU 19 CO 0.38 0.86 -0.07 0.09 -1.40 0.00 0.00 179.01 178.86 1r57 n ASN 20 N -4.39 0.43 -0.87 1.42 4.13 -1.26 -3.49 115.26 111.23 1r57 n ASN 20 Ca 0.09 -0.66 0.01 0.00 1.68 0.00 0.00 54.58 55.70 1r57 n ASN 20 Cb 0.08 -0.08 0.19 0.00 -1.54 0.00 0.00 39.78 38.43 1r57 n ASN 20 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1r57 n ASN 21 N -0.91 2.18 -4.60 6.41 3.02 -0.45 -4.99 115.26 115.93 1r57 n ASN 21 Ca 0.16 -3.87 -0.43 0.00 -0.03 0.00 0.00 54.58 50.41 1r57 n ASN 21 Cb 0.26 -0.55 -0.02 0.00 -0.61 0.00 0.00 39.78 38.85 1r57 n ASN 21 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1r57 s ALA 22 N -3.28 3.05 0.00 5.41 0.00 -0.89 -3.72 121.76 122.34 1r57 s ALA 22 Ca 0.41 -0.27 0.14 0.00 0.00 0.00 0.00 51.96 52.24 1r57 s ALA 22 Cb 0.38 -3.94 0.14 0.00 0.00 0.00 0.00 23.12 19.70 1r57 s ALA 22 CO -0.04 -2.40 1.47 -0.07 0.00 0.00 0.00 175.76 174.72 1r57 h LEU 23 N 12.03 0.00 -6.52 0.00 4.07 -1.36 -3.42 115.31 120.11 1r57 h LEU 23 Ca -0.26 0.00 -0.36 0.00 0.08 0.00 0.00 57.88 57.34 1r57 h LEU 23 Cb 1.09 0.00 -0.34 0.00 1.08 0.00 0.00 40.66 42.50 1r57 h LEU 23 CO 1.10 0.61 -0.66 0.00 -1.08 0.00 0.00 178.44 178.41 1r57 s ALA 24 N -3.06 -0.32 -0.23 1.53 0.00 -1.09 -0.74 121.76 117.86 1r57 s ALA 24 Ca 0.02 -0.51 -0.01 0.00 0.00 0.00 0.00 51.96 51.47 1r57 s ALA 24 Cb 0.09 -1.78 0.02 0.00 0.00 0.00 0.00 23.12 21.45 1r57 s ALA 24 CO 0.75 -1.76 -0.09 -1.83 0.00 0.00 0.00 175.76 172.82 1r57 s GLU 25 N 2.20 2.90 -0.27 0.00 -1.05 -0.05 -0.08 118.70 122.35 1r57 s GLU 25 Ca 0.10 -0.92 -0.07 0.00 -0.15 0.00 0.00 54.97 53.93 1r57 s GLU 25 Cb -0.14 -2.88 -0.02 0.00 -0.44 0.00 0.00 34.13 30.64 1r57 s GLU 25 CO -0.29 -0.34 0.08 -1.50 0.95 0.00 0.00 175.26 174.16 1r57 s ILE 26 N 1.32 4.27 -0.07 1.83 2.07 0.18 0.61 121.20 131.41 1r57 s ILE 26 Ca 0.01 -0.32 0.01 0.00 -1.41 0.00 0.00 60.65 58.94 1r57 s ILE 26 Cb -0.16 -3.06 -0.03 0.00 0.13 0.00 0.00 42.46 39.34 1r57 s ILE 26 CO -0.06 0.25 -0.07 0.42 -1.91 0.00 0.00 174.94 173.57 1r57 s THR 27 N 1.59 3.73 -0.10 4.00 -4.23 -0.50 -1.53 115.64 118.61 1r57 s THR 27 Ca 0.05 -0.47 -0.07 0.00 -1.18 0.00 0.00 61.69 60.03 1r57 s THR 27 Cb -0.16 -2.53 0.04 0.00 1.34 0.00 0.00 72.50 71.19 1r57 s THR 27 CO 0.04 0.60 0.24 -0.72 -0.54 0.00 0.00 174.62 174.24 1r57 s TYR 28 N -0.82 -0.30 -0.02 3.99 1.13 -1.05 -1.53 117.35 118.76 1r57 s TYR 28 Ca 0.12 0.73 0.02 0.00 -1.41 0.00 0.00 57.07 56.53 1r57 s TYR 28 Cb -0.11 0.07 -0.03 0.00 -1.10 0.00 0.00 41.96 40.78 1r57 s TYR 28 CO 0.01 -0.19 -0.03 1.03 -2.51 0.00 0.00 175.55 173.87 1r57 s ARG 29 N 0.76 2.72 -1.08 -3.49 0.52 0.06 -4.79 118.95 113.65 1r57 s ARG 29 Ca -0.05 -0.62 -0.21 0.00 -0.52 0.00 0.00 55.73 54.32 1r57 s ARG 29 Cb -0.07 -2.61 0.07 0.00 0.52 0.00 0.00 34.95 32.86 1r57 s ARG 29 CO -0.05 0.63 1.49 -0.06 0.02 0.00 0.00 175.30 177.33 1r57 s PHE 30 N -1.00 2.67 -0.24 -0.53 0.40 -1.26 -0.43 117.98 117.59 1r57 s PHE 30 Ca 0.17 -1.11 0.26 0.00 -0.60 0.00 0.00 56.93 55.64 1r57 s PHE 30 Cb -0.11 -4.66 0.65 0.00 0.51 0.00 0.00 43.02 39.40 1r57 s PHE 30 CO 0.07 -1.85 1.72 -0.39 0.70 0.00 0.00 175.22 175.47 1r57 h VAL 31 N 6.36 0.08 -0.44 -0.44 -1.51 -1.43 -3.34 116.25 115.53 1r57 h VAL 31 Ca 0.26 -0.94 -0.28 0.00 -1.23 0.00 0.00 66.70 64.50 1r57 h VAL 31 Cb 0.97 1.87 -0.24 0.00 -2.13 0.00 0.00 31.29 31.77 1r57 h VAL 31 CO 1.40 0.04 -0.66 -0.67 -1.23 0.00 0.00 177.57 176.45 1r57 n ASP 32 N -3.12 -0.88 0.00 4.19 2.03 -1.15 -4.99 116.55 112.63 1r57 n ASP 32 Ca 0.03 -2.79 0.00 0.00 0.52 0.00 0.00 54.79 52.55 1r57 n ASP 32 Cb 0.47 0.63 0.00 0.00 -0.72 0.00 0.00 41.12 41.50 1r57 n ASP 32 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1r57 n ASN 33 N -0.22 0.00 -0.02 1.67 4.05 -1.25 -2.40 115.26 117.08 1r57 n ASN 33 Ca 0.04 0.00 0.12 0.00 0.45 0.00 0.00 54.58 55.19 1r57 n ASN 33 Cb 0.80 0.00 0.27 0.00 1.23 0.00 0.00 39.78 42.08 1r57 n ASN 33 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 177.26 174.80 1r57 n ASN 34 N 2.06 0.53 -4.52 1.20 4.13 -1.26 -4.70 115.26 112.70 1r57 n ASN 34 Ca 0.00 -0.29 -0.43 0.00 1.68 0.00 0.00 54.58 55.54 1r57 n ASN 34 Cb 0.00 0.22 -0.04 0.00 -1.54 0.00 0.00 39.78 38.42 1r57 n ASN 34 CO 0.00 0.00 0.00 -0.70 0.28 0.00 0.00 177.26 176.84 1r57 s GLU 35 N -2.96 3.32 -0.29 3.52 2.56 -1.01 -0.24 118.70 123.60 1r57 s GLU 35 Ca 0.12 -0.29 -0.08 0.00 0.00 0.00 0.00 54.97 54.72 1r57 s GLU 35 Cb 0.18 -4.06 -0.01 0.00 2.00 0.00 0.00 34.13 32.24 1r57 s GLU 35 CO 0.68 -1.51 0.11 0.96 -0.56 0.00 0.00 175.26 174.94 1r57 s ILE 36 N 3.97 4.35 -0.37 -3.70 -4.36 -0.67 -0.97 121.20 119.45 1r57 s ILE 36 Ca 0.30 -0.43 -0.15 0.00 -0.26 0.00 0.00 60.65 60.11 1r57 s ILE 36 Cb -0.13 -3.18 0.00 0.00 1.25 0.00 0.00 42.46 40.40 1r57 s ILE 36 CO 0.19 0.14 0.33 0.21 0.24 0.00 0.00 174.94 176.04 1r57 s ASN 37 N 1.58 6.13 -0.51 4.36 2.47 0.43 -1.39 114.94 128.01 1r57 s ASN 37 Ca 0.04 -0.53 -0.29 0.00 0.42 0.00 0.00 52.86 52.50 1r57 s ASN 37 Cb -0.17 -2.18 0.03 0.00 -1.45 0.00 0.00 41.25 37.48 1r57 s ASN 37 CO 0.05 -0.38 1.22 -0.63 -3.72 0.00 0.00 177.10 173.64 1r57 s ILE 38 N 1.87 4.06 -0.01 -5.21 1.09 -0.55 -0.76 121.20 121.69 1r57 s ILE 38 Ca 0.08 1.02 -0.23 0.00 -1.10 0.00 0.00 60.65 60.42 1r57 s ILE 38 Cb -0.17 -4.58 -0.15 0.00 -1.06 0.00 0.00 42.46 36.49 1r57 s ILE 38 CO 0.11 -1.11 1.05 0.44 -0.10 0.00 0.00 174.94 175.33 1r57 h ASP 39 N 9.72 -0.39 -4.22 3.58 3.32 -1.60 -2.21 116.42 124.61 1r57 h ASP 39 Ca -0.25 -0.16 -0.11 0.00 0.02 0.00 0.00 57.03 56.54 1r57 h ASP 39 Cb 1.07 0.10 -0.22 0.00 0.22 0.00 0.00 39.33 40.49 1r57 h ASP 39 CO 1.15 0.03 -0.17 -1.38 -1.72 0.00 0.00 179.24 177.14 1r57 s HIS 40 N -4.20 -0.45 -0.71 4.55 -3.43 -1.25 -3.94 115.29 105.86 1r57 s HIS 40 Ca -0.13 1.01 -0.06 0.00 -0.80 0.00 0.00 55.06 55.09 1r57 s HIS 40 Cb 0.01 0.18 0.18 0.00 -1.43 0.00 0.00 32.58 31.52 1r57 s HIS 40 CO 0.47 -0.30 0.57 0.99 -2.00 0.00 0.00 174.74 174.47 1r57 s THR 41 N -0.20 4.30 -1.29 -5.38 2.01 -1.26 -1.41 115.64 112.41 1r57 s THR 41 Ca -0.04 -2.94 -0.16 0.00 0.31 0.00 0.00 61.69 58.86 1r57 s THR 41 Cb -0.03 -3.74 0.10 0.00 0.01 0.00 0.00 72.50 68.84 1r57 s THR 41 CO 0.02 -0.94 1.71 0.61 -0.69 0.00 0.00 174.62 175.33 1r57 n GLY 42 N 3.48 2.99 3.50 4.40 0.00 0.20 -4.88 105.19 114.89 1r57 n GLY 42 Ca 0.11 -1.63 -0.36 0.00 0.00 0.00 0.00 46.02 44.14 1r57 n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1r57 s VAL 43 N 3.38 4.57 0.13 1.61 1.01 -1.26 -0.87 120.40 128.96 1r57 s VAL 43 Ca 0.50 -0.09 -0.31 0.00 0.00 0.00 0.00 61.98 62.09 1r57 s VAL 43 Cb 0.03 -3.13 -0.08 0.00 0.00 0.00 0.00 36.38 33.20 1r57 s VAL 43 CO 0.05 0.34 1.35 -0.55 0.00 0.00 0.00 175.10 176.29 1r57 s SER 44 N 1.44 6.87 -0.68 3.32 0.15 0.08 -4.97 113.70 119.91 1r57 s SER 44 Ca 0.06 2.31 -0.01 0.00 0.70 0.00 0.00 55.95 59.00 1r57 s SER 44 Cb -0.15 -2.59 0.17 0.00 -1.71 0.00 0.00 66.02 61.74 1r57 s SER 44 CO 0.05 -0.60 0.50 -0.62 1.20 0.00 0.00 173.24 173.77 1r57 s ASP 45 N 0.94 5.25 0.00 5.45 2.15 -1.26 -4.78 116.67 124.42 1r57 s ASP 45 Ca 0.62 -3.19 0.05 0.00 0.43 0.00 0.00 52.55 50.46 1r57 s ASP 45 Cb -0.36 -1.82 0.12 0.00 -0.30 0.00 0.00 42.92 40.56 1r57 s ASP 45 CO 0.32 -0.28 1.06 -0.62 -0.17 0.00 0.00 175.17 175.48 1r57 n GLU 46 N 3.00 2.63 0.13 4.34 -0.58 -1.26 -4.82 120.64 124.07 1r57 n GLU 46 Ca 0.12 -1.64 0.00 0.00 -0.42 0.00 0.00 57.16 55.22 1r57 n GLU 46 Cb 0.37 -1.11 0.00 0.00 -0.57 0.00 0.00 31.44 30.12 1r57 n GLU 46 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 1r57 n LEU 47 N -0.04 -0.25 0.00 -4.62 0.00 -1.26 -5.18 117.00 105.65 1r57 n LEU 47 Ca 0.05 0.43 0.00 0.00 0.00 0.00 0.00 56.01 56.49 1r57 n LEU 47 Cb 0.30 0.44 0.00 0.00 0.00 0.00 0.00 43.42 44.17 1r57 n LEU 47 CO 0.03 -0.72 0.00 0.61 0.00 0.00 0.00 177.39 177.31 1r57 n GLY 48 N 1.42 -0.28 3.58 -3.96 0.00 -1.26 -5.02 105.19 99.66 1r57 n GLY 48 Ca 0.00 -1.34 -0.33 0.00 0.00 0.00 0.00 46.02 44.35 1r57 n GLY 48 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1r57 s GLY 49 N 0.00 0.69 0.57 -0.02 0.00 -1.26 -4.95 107.32 102.35 1r57 s GLY 49 Ca 0.00 -2.30 -0.02 0.00 0.00 0.00 0.00 44.72 42.41 1r57 s GLY 49 CO 0.00 3.23 0.82 1.62 0.00 0.00 0.00 173.10 178.77 1r57 s GLN 50 N 5.76 2.62 0.52 2.90 2.00 -1.26 -4.98 119.66 127.22 1r57 s GLN 50 Ca 0.62 -0.51 0.21 0.00 -2.00 0.00 0.00 55.36 53.69 1r57 s GLN 50 Cb -0.00 -2.41 1.32 0.00 0.80 0.00 0.00 33.01 32.72 1r57 s GLN 50 CO 0.08 -0.73 2.04 0.78 -0.50 0.00 0.00 175.29 176.95 1r57 h GLY 51 N -0.04 0.07 0.03 2.59 0.00 -2.01 -1.74 103.07 101.97 1r57 h GLY 51 Ca -0.44 -0.02 0.21 0.00 0.00 0.00 0.00 47.33 47.08 1r57 h GLY 51 CO 0.56 0.01 0.61 -2.08 0.00 0.00 0.00 176.54 175.64 1r57 h VAL 52 N 0.05 0.64 0.24 4.60 2.07 -1.97 0.17 116.25 122.05 1r57 h VAL 52 Ca 0.18 -0.23 -0.01 0.00 0.82 0.00 0.00 66.70 67.46 1r57 h VAL 52 Cb 0.67 -0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.35 1r57 h VAL 52 CO -0.01 0.12 -0.12 1.23 0.02 0.00 0.00 177.57 178.81 1r57 h GLY 53 N 0.67 -0.34 2.00 2.17 0.00 -1.70 -2.51 103.07 103.36 1r57 h GLY 53 Ca 0.60 0.13 -0.01 0.00 0.00 0.00 0.00 47.33 48.04 1r57 h GLY 53 CO -0.40 -0.12 -0.06 0.50 0.00 0.00 0.00 176.54 176.46 1r57 h LYS 54 N -0.35 0.00 -0.71 4.80 1.57 -1.57 -2.94 116.57 117.36 1r57 h LYS 54 Ca -0.03 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.69 1r57 h LYS 54 Cb 0.27 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.55 1r57 h LYS 54 CO 0.05 0.06 0.23 -0.22 -0.57 0.00 0.00 179.45 179.00 1r57 h LYS 55 N 0.00 1.11 0.04 3.15 3.64 -0.59 0.31 116.57 124.23 1r57 h LYS 55 Ca -0.00 -0.23 -0.00 0.00 -1.27 0.00 0.00 60.65 59.14 1r57 h LYS 55 Cb 0.75 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.41 1r57 h LYS 55 CO 0.01 0.94 -0.02 -0.07 -2.27 0.00 0.00 179.45 178.04 1r57 h LEU 56 N 1.05 -0.05 -1.27 5.20 3.38 -1.30 -2.54 115.31 119.79 1r57 h LEU 56 Ca 0.23 -0.35 0.04 0.00 0.09 0.00 0.00 57.88 57.89 1r57 h LEU 56 Cb 0.30 0.01 -0.04 0.00 0.09 0.00 0.00 40.66 41.01 1r57 h LEU 56 CO -0.01 0.33 0.51 -0.07 0.09 0.00 0.00 178.44 179.30 1r57 h LEU 57 N -0.43 0.81 0.14 1.67 4.07 -1.40 -1.22 115.31 118.95 1r57 h LEU 57 Ca -0.01 -0.01 0.02 0.00 0.08 0.00 0.00 57.88 57.96 1r57 h LEU 57 Cb 0.40 -0.19 -0.04 0.00 1.08 0.00 0.00 40.66 41.91 1r57 h LEU 57 CO 0.01 0.56 -0.31 0.50 -1.08 0.00 0.00 178.44 178.12 1r57 h LYS 58 N 0.94 -0.52 -0.65 1.13 3.64 -0.31 0.37 116.57 121.18 1r57 h LYS 58 Ca 0.31 0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.72 1r57 h LYS 58 Cb 0.07 0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 31.98 1r57 h LYS 58 CO -0.09 -0.35 0.37 0.00 -2.27 0.00 0.00 179.45 177.11 1r57 h ALA 59 N 0.12 0.83 0.11 5.00 0.00 -0.93 0.02 119.26 124.40 1r57 h ALA 59 Ca 0.03 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1r57 h ALA 59 Cb 0.56 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1r57 h ALA 59 CO -0.17 0.33 -0.05 0.28 0.00 0.00 0.00 179.25 179.64 1r57 h VAL 60 N 0.88 1.08 -0.69 0.00 2.07 -1.10 -1.93 116.25 116.55 1r57 h VAL 60 Ca 0.23 -0.80 -0.05 0.00 0.82 0.00 0.00 66.70 66.89 1r57 h VAL 60 Cb 0.02 1.58 -0.03 0.00 -1.52 0.00 0.00 31.29 31.34 1r57 h VAL 60 CO -0.04 0.19 0.23 0.58 0.02 0.00 0.00 177.57 178.55 1r57 h VAL 61 N -0.53 1.25 0.08 2.57 2.07 -0.85 0.22 116.25 121.05 1r57 h VAL 61 Ca -0.01 -0.84 -0.00 0.00 0.82 0.00 0.00 66.70 66.66 1r57 h VAL 61 Cb 0.43 0.47 0.00 0.00 -1.52 0.00 0.00 31.29 30.67 1r57 h VAL 61 CO 0.02 0.33 -0.04 -0.08 0.02 0.00 0.00 177.57 177.83 1r57 h GLU 62 N 1.02 -0.10 -0.24 1.57 4.81 -0.99 0.12 114.58 120.77 1r57 h GLU 62 Ca 0.23 0.01 -0.09 0.00 -0.13 0.00 0.00 59.36 59.37 1r57 h GLU 62 Cb 0.27 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.65 1r57 h GLU 62 CO -0.01 0.02 -0.24 1.25 -0.73 0.00 0.00 179.01 179.30 1r57 h HIS 63 N -0.20 0.49 0.24 0.92 2.76 -1.14 -1.84 115.15 116.38 1r57 h HIS 63 Ca -0.01 -0.10 -0.01 0.00 -2.20 0.00 0.00 60.37 58.05 1r57 h HIS 63 Cb 0.17 -0.12 0.00 0.00 1.55 0.00 0.00 27.41 29.00 1r57 h HIS 63 CO -0.04 0.65 -0.11 0.00 -1.30 0.00 0.00 177.93 177.12 1r57 h ALA 64 N 1.36 -0.32 -0.01 5.26 0.00 -0.25 -2.73 119.26 122.57 1r57 h ALA 64 Ca 0.06 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.85 1r57 h ALA 64 Cb 0.63 0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.54 1r57 h ALA 64 CO 0.05 -0.65 -0.10 -0.09 0.00 0.00 0.00 179.25 178.46 1r57 h ARG 65 N -0.39 0.01 -0.29 0.00 2.43 -0.59 0.31 114.38 115.86 1r57 h ARG 65 Ca -0.03 -0.00 0.02 0.00 -0.81 0.00 0.00 59.98 59.16 1r57 h ARG 65 Cb 0.29 -0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 29.82 1r57 h ARG 65 CO 0.05 0.11 0.13 0.93 -1.51 0.00 0.00 179.97 179.69 1r57 h GLU 66 N 0.01 0.27 -0.65 0.20 5.08 -1.06 -3.10 114.58 115.33 1r57 h GLU 66 Ca 0.00 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1r57 h GLU 66 Cb 0.19 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.37 1r57 h GLU 66 CO 0.01 0.18 0.00 0.09 -1.00 0.00 0.00 179.01 178.30 1r57 n ASN 67 N -4.98 4.21 -2.61 1.42 3.02 -0.70 -4.92 115.26 110.70 1r57 n ASN 67 Ca -0.01 -2.22 -0.19 0.00 -0.03 0.00 0.00 54.58 52.13 1r57 n ASN 67 Cb 0.08 -0.50 0.03 0.00 -0.61 0.00 0.00 39.78 38.78 1r57 n ASN 67 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1r57 n ASN 68 N 1.25 -5.52 -4.74 6.41 4.05 -0.37 -4.97 115.26 111.38 1r57 n ASN 68 Ca 0.24 -0.24 -0.40 0.00 0.45 0.00 0.00 54.58 54.62 1r57 n ASN 68 Cb 0.73 -4.36 -0.05 0.00 1.23 0.00 0.00 39.78 37.33 1r57 n ASN 68 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 177.26 173.45 1r57 s LEU 69 N -5.81 4.48 -0.18 1.20 1.43 0.94 -4.91 118.68 115.83 1r57 s LEU 69 Ca 0.26 1.59 -0.07 0.00 -1.03 0.00 0.00 54.13 54.87 1r57 s LEU 69 Cb -0.11 -3.37 -0.04 0.00 0.03 0.00 0.00 46.19 42.70 1r57 s LEU 69 CO 0.32 -0.00 0.07 -0.54 0.23 0.00 0.00 176.35 176.43 1r57 s LYS 70 N -0.10 3.92 -0.28 1.70 1.02 0.67 -4.47 119.74 122.20 1r57 s LYS 70 Ca 0.41 -0.31 -0.16 0.00 0.02 0.00 0.00 55.97 55.93 1r57 s LYS 70 Cb -0.22 -3.22 -0.03 0.00 -0.52 0.00 0.00 37.83 33.84 1r57 s LYS 70 CO 0.26 0.34 0.42 0.42 -0.92 0.00 0.00 175.35 175.86 1r57 s ILE 71 N 0.20 5.13 -0.30 2.17 1.01 0.65 -1.67 121.20 128.39 1r57 s ILE 71 Ca 0.05 0.61 0.02 0.00 0.00 0.00 0.00 60.65 61.33 1r57 s ILE 71 Cb -0.12 -3.76 0.07 0.00 0.01 0.00 0.00 42.46 38.66 1r57 s ILE 71 CO 0.00 0.10 -0.02 0.27 0.00 0.00 0.00 174.94 175.29 1r57 s ILE 72 N 2.16 2.44 -0.33 2.92 -4.36 -0.49 -2.70 121.20 120.84 1r57 s ILE 72 Ca 0.17 -1.82 -0.21 0.00 -0.26 0.00 0.00 60.65 58.52 1r57 s ILE 72 Cb -0.16 -2.55 -0.00 0.00 1.25 0.00 0.00 42.46 41.00 1r57 s ILE 72 CO 0.10 -0.26 0.67 0.00 0.24 0.00 0.00 174.94 175.69 1r57 s ALA 73 N 1.08 3.49 -0.51 2.27 0.00 -1.26 -1.48 121.76 125.35 1r57 s ALA 73 Ca -0.01 -0.69 0.24 0.00 0.00 0.00 0.00 51.96 51.49 1r57 s ALA 73 Cb -0.20 -3.18 0.23 0.00 0.00 0.00 0.00 23.12 19.97 1r57 s ALA 73 CO -0.05 -1.23 1.23 1.03 0.00 0.00 0.00 175.76 176.74 1r57 h SER 74 N 8.31 0.00 -3.05 0.00 0.87 -1.68 -3.43 113.55 114.57 1r57 h SER 74 Ca -0.26 -0.15 -0.61 0.00 -1.23 0.00 0.00 61.79 59.54 1r57 h SER 74 Cb 1.11 0.00 -0.06 0.00 -0.44 0.00 0.00 62.40 63.01 1r57 h SER 74 CO 0.84 0.08 -0.21 0.00 -0.53 0.00 0.00 176.83 177.01 1r57 h SER 76 N 4.96 0.65 0.38 0.00 0.02 -1.92 -1.36 113.55 116.28 1r57 h SER 76 Ca -0.50 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 60.43 1r57 h SER 76 Cb 1.21 -0.15 -0.03 0.00 0.14 0.00 0.00 62.40 63.58 1r57 h SER 76 CO 0.63 0.46 -0.41 0.15 -1.14 0.00 0.00 176.83 176.52 1r57 h PHE 77 N 0.77 -1.13 -0.45 3.45 3.57 -1.97 0.78 116.94 121.96 1r57 h PHE 77 Ca 0.23 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.70 1r57 h PHE 77 Cb -0.04 0.45 -0.02 0.00 2.79 0.00 0.00 35.95 39.12 1r57 h PHE 77 CO -0.04 -0.56 0.13 0.00 -2.23 0.00 0.00 178.31 175.61 1r57 h ALA 78 N -0.45 0.60 0.00 2.41 0.00 -1.89 -2.15 119.26 117.78 1r57 h ALA 78 Ca -0.03 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.64 1r57 h ALA 78 Cb 0.74 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.35 1r57 h ALA 78 CO -0.09 0.26 -0.25 -0.22 0.00 0.00 0.00 179.25 178.96 1r57 h LYS 79 N 0.60 0.00 -0.17 0.00 3.64 -1.11 -0.37 116.57 119.16 1r57 h LYS 79 Ca 0.15 0.00 -0.21 0.00 -1.27 0.00 0.00 60.65 59.32 1r57 h LYS 79 Cb 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.11 1r57 h LYS 79 CO -0.00 0.25 -0.71 1.25 -2.27 0.00 0.00 179.45 177.97 1r57 h HIS 80 N 0.00 0.97 -0.06 1.91 2.76 -0.44 -2.23 115.15 118.06 1r57 h HIS 80 Ca -0.00 -0.40 -0.03 0.00 -2.20 0.00 0.00 60.37 57.74 1r57 h HIS 80 Cb 0.46 -0.16 -0.00 0.00 1.55 0.00 0.00 27.41 29.26 1r57 h HIS 80 CO 0.00 1.22 -0.06 0.52 -1.30 0.00 0.00 177.93 178.30 1r57 h MET 81 N 0.52 0.15 -0.08 5.26 2.86 -0.76 -1.83 114.93 121.05 1r57 h MET 81 Ca -0.03 -0.08 -0.03 0.00 -2.06 0.00 0.00 59.70 57.50 1r57 h MET 81 Cb 1.32 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.97 1r57 h MET 81 CO 0.14 0.60 -0.11 -0.07 1.06 0.00 0.00 176.91 178.54 1r57 h LEU 82 N -0.30 0.11 0.00 1.22 3.38 -1.16 -1.32 115.31 117.24 1r57 h LEU 82 Ca 0.01 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1r57 h LEU 82 Cb 0.58 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.30 1r57 h LEU 82 CO 0.02 0.23 -0.42 -0.08 0.09 0.00 0.00 178.44 178.28 1r57 h GLU 83 N 0.11 0.00 0.00 1.13 4.81 -1.37 -3.25 114.58 116.01 1r57 h GLU 83 Ca 0.02 0.00 -0.25 0.00 -0.13 0.00 0.00 59.36 59.00 1r57 h GLU 83 Cb 0.27 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.61 1r57 h GLU 83 CO 0.02 0.00 -1.40 -0.22 -0.73 0.00 0.00 179.01 176.67 1r57 h LYS 84 N 0.00 0.00 -5.65 1.92 3.64 -0.47 -3.43 116.57 112.58 1r57 h LYS 84 Ca 0.00 0.00 -0.63 0.00 -1.27 0.00 0.00 60.65 58.75 1r57 h LYS 84 Cb 0.87 0.00 -0.13 0.00 -0.41 0.00 0.00 32.23 32.56 1r57 h LYS 84 CO 0.00 0.67 0.27 -2.00 -2.27 0.00 0.00 179.45 176.12 1r57 s GLU 85 N -2.66 3.49 0.26 1.90 2.56 -0.58 -4.94 118.70 118.72 1r57 s GLU 85 Ca -0.02 -0.06 -0.04 0.00 0.00 0.00 0.00 54.97 54.84 1r57 s GLU 85 Cb 0.09 -3.90 0.31 0.00 2.00 0.00 0.00 34.13 32.63 1r57 s GLU 85 CO 0.82 -0.98 1.85 0.22 -0.56 0.00 0.00 175.26 176.61 1r57 h ASP 86 N 8.78 0.98 0.51 -1.70 3.58 -1.83 -2.29 116.42 124.44 1r57 h ASP 86 Ca -0.25 -0.12 -0.07 0.00 0.42 0.00 0.00 57.03 57.01 1r57 h ASP 86 Cb 1.09 -0.25 -0.01 0.00 1.72 0.00 0.00 39.33 41.88 1r57 h ASP 86 CO 0.92 0.84 -0.35 0.28 -2.88 0.00 0.00 179.24 178.04 1r57 h SER 87 N 1.06 0.00 1.10 2.28 0.02 -1.92 -2.69 113.55 113.40 1r57 h SER 87 Ca 0.26 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.21 1r57 h SER 87 Cb 0.13 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.67 1r57 h SER 87 CO -0.03 0.35 -0.03 -1.22 -1.14 0.00 0.00 176.83 174.76 1r57 n TYR 88 N -3.86 0.24 1.82 3.45 4.01 -0.87 -3.17 117.16 118.78 1r57 n TYR 88 Ca -0.01 0.07 0.05 0.00 -0.16 0.00 0.00 57.90 57.84 1r57 n TYR 88 Cb 0.42 -0.60 0.24 0.00 -0.31 0.00 0.00 39.34 39.08 1r57 n TYR 88 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 1r57 n GLN 89 N -1.70 1.14 0.15 -0.72 6.02 -1.02 -3.19 117.38 118.07 1r57 n GLN 89 Ca 0.07 -0.22 -0.12 0.00 -0.01 0.00 0.00 57.00 56.71 1r57 n GLN 89 Cb 0.36 -1.16 -0.07 0.00 1.02 0.00 0.00 30.24 30.39 1r57 n GLN 89 CO 0.00 0.00 0.00 0.22 -1.01 0.00 0.00 177.06 176.27 1r57 h ASP 90 N 0.39 -0.35 0.61 1.08 3.58 -1.73 -3.27 116.42 116.73 1r57 h ASP 90 Ca 0.00 -0.19 0.00 0.00 0.42 0.00 0.00 57.03 57.26 1r57 h ASP 90 Cb 0.09 0.09 0.00 0.00 1.72 0.00 0.00 39.33 41.23 1r57 h ASP 90 CO 0.00 0.07 -0.36 1.33 -2.88 0.00 0.00 179.24 177.40 1r57 n VAL 91 N -5.10 0.00 -2.80 2.25 0.24 -1.24 -4.79 118.33 106.89 1r57 n VAL 91 Ca -0.09 -0.01 -0.42 0.00 -2.04 0.00 0.00 64.34 61.78 1r57 n VAL 91 Cb 0.27 0.07 -0.03 0.00 -1.47 0.00 0.00 33.84 32.67 1r57 n VAL 91 CO 0.00 0.00 0.00 -0.47 -2.14 0.00 0.00 176.83 174.22 1r57 s TYR 92 N -2.97 3.29 -0.06 6.34 5.04 -1.19 -0.25 117.35 127.55 1r57 s TYR 92 Ca 0.13 1.21 0.04 0.00 -2.44 0.00 0.00 57.07 56.00 1r57 s TYR 92 Cb 0.18 -3.19 -0.06 0.00 0.35 0.00 0.00 41.96 39.23 1r57 s TYR 92 CO 0.65 -0.48 -0.01 1.47 -1.34 0.00 0.00 175.55 175.84 1r57 n LEU 93 N 6.20 1.03 0.00 6.97 -0.00 -1.10 -4.80 117.00 125.30 1r57 n LEU 93 Ca 0.08 -0.01 0.00 0.00 -0.00 0.00 0.00 56.01 56.07 1r57 n LEU 93 Cb 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.89 1r57 n LEU 93 CO 0.50 0.31 0.00 0.61 -0.00 0.00 0.00 177.39 178.81 1r57 n GLY 94 N 2.81 2.28 3.79 1.47 0.00 -1.23 -4.66 105.19 109.66 1r57 n GLY 94 Ca -0.11 -0.39 -0.36 0.00 0.00 0.00 0.00 46.02 45.15 1r57 n GLY 94 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1r57 s LEU 95 N 0.00 4.32 -0.07 0.99 1.02 -1.26 -4.91 118.68 118.77 1r57 s LEU 95 Ca 0.00 0.49 -0.18 0.00 0.02 0.00 0.00 54.13 54.47 1r57 s LEU 95 Cb 0.00 -2.24 -0.13 0.00 0.02 0.00 0.00 46.19 43.84 1r57 s LEU 95 CO 0.00 0.25 0.69 -0.33 0.02 0.00 0.00 176.35 176.98 1r57 h GLU 96 N 5.84 -0.20 -6.33 1.70 5.08 -2.05 -3.46 114.58 115.16 1r57 h GLU 96 Ca -0.47 0.01 -0.67 0.00 -1.00 0.00 0.00 59.36 57.23 1r57 h GLU 96 Cb 1.19 0.05 -0.16 0.00 0.50 0.00 0.00 28.75 30.32 1r57 h GLU 96 CO 0.68 0.19 -0.70 -1.58 -1.00 0.00 0.00 179.01 176.59 1r57 s HIS 97 N -2.98 2.88 -0.62 4.33 5.04 -1.26 -5.05 115.29 117.64 1r57 s HIS 97 Ca -0.11 -0.06 -0.26 0.00 -1.54 0.00 0.00 55.06 53.10 1r57 s HIS 97 Cb 0.00 -1.57 -0.05 0.00 0.04 0.00 0.00 32.58 31.00 1r57 s HIS 97 CO 0.39 0.39 2.11 -1.58 -2.34 0.00 0.00 174.74 173.71 1r57 s HIS 98 N -1.06 1.43 -0.12 3.88 2.46 -1.26 -4.94 115.29 115.67 1r57 s HIS 98 Ca 0.19 1.14 -0.07 0.00 0.47 0.00 0.00 55.06 56.79 1r57 s HIS 98 Cb -0.11 -3.85 -0.04 0.00 -0.13 0.00 0.00 32.58 28.44 1r57 s HIS 98 CO 0.10 -2.26 0.13 -1.58 -2.47 0.00 0.00 174.74 168.66 1r57 s HIS 99 N 10.77 3.56 0.26 3.88 5.04 -1.26 -5.09 115.29 132.45 1r57 s HIS 99 Ca 0.80 0.50 -0.26 0.00 -1.54 0.00 0.00 55.06 54.55 1r57 s HIS 99 Cb -0.13 -1.94 -0.09 0.00 0.04 0.00 0.00 32.58 30.46 1r57 s HIS 99 CO 0.19 0.70 0.88 -1.58 -2.34 0.00 0.00 174.74 172.60 1r57 s HIS 100 N -0.97 3.81 0.75 3.88 2.46 -1.26 -5.04 115.29 118.93 1r57 s HIS 100 Ca 0.15 1.74 -0.13 0.00 0.47 0.00 0.00 55.06 57.29 1r57 s HIS 100 Cb -0.12 -2.87 0.05 0.00 -0.13 0.00 0.00 32.58 29.51 1r57 s HIS 100 CO 0.04 0.35 1.16 -3.38 -2.47 0.00 0.00 174.74 170.44 1r57 s HIS 101 N -1.39 2.18 -2.00 3.88 -3.43 -1.26 -5.30 115.29 107.97 1r57 s HIS 101 Ca 0.44 1.62 0.28 0.00 -0.80 0.00 0.00 55.06 56.59 1r57 s HIS 101 Cb -0.21 -3.31 1.64 0.00 -1.43 0.00 0.00 32.58 29.27 1r57 s HIS 101 CO 0.26 -2.31 1.99 0.72 -2.00 0.00 0.00 174.74 173.40