#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r57 n SER 2 N 0.00 2.92 -3.51 6.12 7.64 -1.26 -4.92 113.62 120.61 1r57 n SER 2 Ca 0.00 0.63 -0.17 0.00 1.01 0.00 0.00 58.87 60.34 1r57 n SER 2 Cb 0.00 -1.36 -0.06 0.00 -1.01 0.00 0.00 64.21 61.78 1r57 n SER 2 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 1r57 s ASN 3 N 6.03 -0.64 -1.30 6.43 3.04 -1.26 -5.05 114.94 122.18 1r57 s ASN 3 Ca 1.00 0.63 -0.13 0.00 0.04 0.00 0.00 52.86 54.40 1r57 s ASN 3 Cb -0.69 0.54 -0.05 0.00 -1.54 0.00 0.00 41.25 39.52 1r57 s ASN 3 CO 0.48 -0.65 2.36 0.18 -3.04 0.00 0.00 177.10 176.43 1r57 n LEU 4 N 0.75 6.61 -4.89 3.21 4.77 -1.26 -4.81 117.00 121.38 1r57 n LEU 4 Ca -0.19 -3.79 -0.30 0.00 -0.03 0.00 0.00 56.01 51.71 1r57 n LEU 4 Cb 0.58 -1.45 -0.04 0.00 -2.33 0.00 0.00 43.42 40.18 1r57 n LEU 4 CO 0.22 1.04 0.24 -1.61 -1.33 0.00 0.00 177.39 175.95 1r57 s GLU 5 N 3.28 3.69 -0.79 3.23 0.41 -1.26 -5.00 118.70 122.25 1r57 s GLU 5 Ca 0.54 0.13 -0.26 0.00 -0.41 0.00 0.00 54.97 54.97 1r57 s GLU 5 Cb 0.15 -2.61 0.01 0.00 -1.78 0.00 0.00 34.13 29.89 1r57 s GLU 5 CO -0.04 0.21 1.56 0.42 -0.49 0.00 0.00 175.26 176.92 1r57 s ILE 6 N -2.06 3.63 -0.02 -1.63 1.01 -1.26 -4.44 121.20 116.43 1r57 s ILE 6 Ca 0.46 -0.02 -0.30 0.00 0.00 0.00 0.00 60.65 60.79 1r57 s ILE 6 Cb -0.11 -4.58 -0.03 0.00 0.01 0.00 0.00 42.46 37.76 1r57 s ILE 6 CO 0.28 -1.51 1.01 -0.54 0.00 0.00 0.00 174.94 174.18 1r57 s LYS 7 N 6.08 4.51 -0.25 2.79 1.02 -0.24 -4.89 119.74 128.76 1r57 s LYS 7 Ca 0.51 1.44 -0.14 0.00 0.02 0.00 0.00 55.97 57.80 1r57 s LYS 7 Cb -0.07 -3.48 -0.04 0.00 -0.52 0.00 0.00 37.83 33.72 1r57 s LYS 7 CO 0.09 -0.14 0.31 -1.14 -0.92 0.00 0.00 175.35 173.55 1r57 s GLN 8 N 1.29 4.05 0.49 1.68 0.74 -1.26 -1.20 119.66 125.45 1r57 s GLN 8 Ca 0.52 -0.04 0.01 0.00 0.05 0.00 0.00 55.36 55.89 1r57 s GLN 8 Cb -0.21 -3.61 0.01 0.00 1.10 0.00 0.00 33.01 30.30 1r57 s GLN 8 CO 0.25 -0.15 0.06 0.41 -0.55 0.00 0.00 175.29 175.32 1r57 n GLY 9 N 4.52 3.46 3.63 2.59 0.00 0.38 -5.02 105.19 114.75 1r57 n GLY 9 Ca -0.10 -2.35 -0.43 0.00 0.00 0.00 0.00 46.02 43.13 1r57 n GLY 9 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1r57 s GLU 10 N -3.81 3.92 -1.49 1.61 0.41 -1.26 -2.83 118.70 115.25 1r57 s GLU 10 Ca 0.05 1.43 0.00 0.00 -0.41 0.00 0.00 54.97 56.04 1r57 s GLU 10 Cb -0.00 -3.92 0.00 0.00 -1.78 0.00 0.00 34.13 28.43 1r57 s GLU 10 CO 0.03 -1.13 0.00 0.09 -0.49 0.00 0.00 175.26 173.77 1r57 n ASN 11 N 7.76 -4.88 -3.69 -0.19 3.02 -1.26 -4.96 115.26 111.05 1r57 n ASN 11 Ca 0.16 0.35 -0.14 0.00 -0.03 0.00 0.00 54.58 54.92 1r57 n ASN 11 Cb 0.46 -3.62 -0.09 0.00 -0.61 0.00 0.00 39.78 35.93 1r57 n ASN 11 CO 0.00 0.00 0.00 -1.59 -2.62 0.00 0.00 177.26 173.05 1r57 s LYS 12 N -3.15 0.66 -0.12 3.52 -2.85 -1.13 -0.96 119.74 115.71 1r57 s LYS 12 Ca 0.00 0.42 0.02 0.00 -1.00 0.00 0.00 55.97 55.41 1r57 s LYS 12 Cb 0.00 0.31 0.00 0.00 -2.06 0.00 0.00 37.83 36.08 1r57 s LYS 12 CO 0.00 -0.13 -0.21 -0.06 0.10 0.00 0.00 175.35 175.05 1r57 s PHE 13 N -0.30 2.66 -0.00 1.78 0.08 -0.22 -0.47 117.98 121.50 1r57 s PHE 13 Ca -0.05 -1.08 0.02 0.00 0.12 0.00 0.00 56.93 55.94 1r57 s PHE 13 Cb -0.03 -1.78 -0.01 0.00 -0.57 0.00 0.00 43.02 40.63 1r57 s PHE 13 CO 0.03 -0.46 -0.08 1.52 -0.10 0.00 0.00 175.22 176.13 1r57 s TYR 14 N 0.55 0.69 -0.23 0.36 1.13 -0.34 -0.44 117.35 119.08 1r57 s TYR 14 Ca -0.12 -0.14 -0.02 0.00 -1.41 0.00 0.00 57.07 55.38 1r57 s TYR 14 Cb -0.17 -0.44 0.01 0.00 -1.10 0.00 0.00 41.96 40.26 1r57 s TYR 14 CO 0.04 -0.01 -0.07 0.42 -2.51 0.00 0.00 175.55 173.42 1r57 s ILE 15 N -0.20 2.96 0.00 -3.49 1.01 0.63 -1.08 121.20 121.02 1r57 s ILE 15 Ca 0.03 -0.80 0.00 0.00 0.00 0.00 0.00 60.65 59.88 1r57 s ILE 15 Cb -0.03 -2.41 0.00 0.00 0.01 0.00 0.00 42.46 40.03 1r57 s ILE 15 CO -0.00 0.33 0.00 0.61 0.00 0.00 0.00 174.94 175.88 1r57 n GLY 16 N 4.71 0.52 0.23 6.18 0.00 -1.26 -1.14 105.19 114.44 1r57 n GLY 16 Ca -0.18 -0.72 -0.15 0.00 0.00 0.00 0.00 46.02 44.97 1r57 n GLY 16 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1r57 h ASP 17 N 0.00 0.92 -2.45 1.61 2.03 -1.88 -3.46 116.42 113.20 1r57 h ASP 17 Ca 0.00 -0.56 -0.56 0.00 -0.73 0.00 0.00 57.03 55.18 1r57 h ASP 17 Cb 0.00 -0.27 -0.14 0.00 -0.83 0.00 0.00 39.33 38.09 1r57 h ASP 17 CO 0.00 1.32 -0.72 -0.62 -1.03 0.00 0.00 179.24 178.18 1r57 s ASP 18 N -6.93 3.30 0.33 4.15 -1.08 -1.26 -5.01 116.67 110.17 1r57 s ASP 18 Ca -0.11 -1.09 0.15 0.00 -0.52 0.00 0.00 52.55 50.98 1r57 s ASP 18 Cb 0.09 -0.26 0.51 0.00 -1.46 0.00 0.00 42.92 41.80 1r57 s ASP 18 CO 0.88 -0.11 1.66 -0.33 0.52 0.00 0.00 175.17 177.80 1r57 h GLU 19 N 2.27 0.00 0.05 4.34 5.08 -2.00 -2.71 114.58 121.61 1r57 h GLU 19 Ca -0.40 0.00 -0.24 0.00 -1.00 0.00 0.00 59.36 57.72 1r57 h GLU 19 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 1r57 h GLU 19 CO 0.64 0.48 -1.05 -0.97 -1.00 0.00 0.00 179.01 177.11 1r57 h ASN 20 N 0.00 0.45 -1.85 1.42 -0.73 -1.99 -3.33 115.58 109.55 1r57 h ASN 20 Ca -0.00 -0.41 -0.72 0.00 1.87 0.00 0.00 56.30 57.04 1r57 h ASN 20 Cb 1.01 -0.14 -0.31 0.00 0.27 0.00 0.00 38.32 39.15 1r57 h ASN 20 CO 0.06 1.24 0.55 -3.20 -0.37 0.00 0.00 177.43 175.72 1r57 n ASN 21 N -3.65 6.73 -4.64 1.15 5.15 -1.08 -4.97 115.26 113.94 1r57 n ASN 21 Ca -0.07 -3.81 -0.43 0.00 -0.60 0.00 0.00 54.58 49.68 1r57 n ASN 21 Cb 0.90 -0.89 -0.02 0.00 -0.53 0.00 0.00 39.78 39.24 1r57 n ASN 21 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1r57 s ALA 22 N -3.92 3.47 0.27 5.20 0.00 -1.04 -3.93 121.76 121.81 1r57 s ALA 22 Ca 0.51 0.40 0.04 0.00 0.00 0.00 0.00 51.96 52.90 1r57 s ALA 22 Cb 0.43 -3.74 0.39 0.00 0.00 0.00 0.00 23.12 20.20 1r57 s ALA 22 CO -0.35 -1.58 1.68 -0.07 0.00 0.00 0.00 175.76 175.45 1r57 h LEU 23 N 10.63 0.40 -7.16 0.00 3.38 -1.45 -3.44 115.31 117.67 1r57 h LEU 23 Ca -0.29 -0.16 -0.08 0.00 0.09 0.00 0.00 57.88 57.44 1r57 h LEU 23 Cb 1.12 -0.11 -0.25 0.00 0.09 0.00 0.00 40.66 41.52 1r57 h LEU 23 CO 1.00 0.73 -0.19 0.00 0.09 0.00 0.00 178.44 180.07 1r57 s ALA 24 N -4.28 -1.30 0.01 1.53 0.00 -1.06 -0.06 121.76 116.60 1r57 s ALA 24 Ca -0.06 1.77 0.04 0.00 0.00 0.00 0.00 51.96 53.71 1r57 s ALA 24 Cb 0.13 -1.06 -0.01 0.00 0.00 0.00 0.00 23.12 22.18 1r57 s ALA 24 CO 0.79 -0.29 -0.13 -1.83 0.00 0.00 0.00 175.76 174.30 1r57 s GLU 25 N 1.34 0.94 -0.09 0.00 -1.05 -0.28 -0.27 118.70 119.30 1r57 s GLU 25 Ca -0.09 -0.55 0.03 0.00 -0.15 0.00 0.00 54.97 54.21 1r57 s GLU 25 Cb -0.07 -0.92 0.01 0.00 -0.44 0.00 0.00 34.13 32.71 1r57 s GLU 25 CO -0.13 0.24 -0.17 -1.50 0.95 0.00 0.00 175.26 174.65 1r57 s ILE 26 N -0.50 1.57 -0.08 1.83 2.07 0.42 0.02 121.20 126.52 1r57 s ILE 26 Ca 0.03 -0.72 -0.00 0.00 -1.41 0.00 0.00 60.65 58.55 1r57 s ILE 26 Cb -0.06 -1.40 -0.03 0.00 0.13 0.00 0.00 42.46 41.10 1r57 s ILE 26 CO 0.00 0.45 -0.04 0.42 -1.91 0.00 0.00 174.94 173.86 1r57 s THR 27 N 0.67 3.90 -0.06 4.00 -4.23 -1.05 -1.05 115.64 117.82 1r57 s THR 27 Ca -0.13 -0.40 -0.07 0.00 -1.18 0.00 0.00 61.69 59.91 1r57 s THR 27 Cb -0.16 -2.62 0.02 0.00 1.34 0.00 0.00 72.50 71.07 1r57 s THR 27 CO 0.03 0.59 0.18 -0.72 -0.54 0.00 0.00 174.62 174.17 1r57 s TYR 28 N -0.70 -0.17 -0.01 3.99 1.13 -0.14 -3.50 117.35 117.96 1r57 s TYR 28 Ca 0.11 0.40 0.01 0.00 -1.41 0.00 0.00 57.07 56.18 1r57 s TYR 28 Cb -0.11 0.05 0.00 0.00 -1.10 0.00 0.00 41.96 40.80 1r57 s TYR 28 CO 0.02 -0.14 -0.05 -0.98 -2.51 0.00 0.00 175.55 171.90 1r57 s ARG 29 N -0.17 0.45 -0.74 -3.49 1.70 -0.10 -4.59 118.95 112.01 1r57 s ARG 29 Ca -0.03 -0.15 -0.26 0.00 -0.47 0.00 0.00 55.73 54.83 1r57 s ARG 29 Cb -0.02 -0.46 -0.01 0.00 -0.57 0.00 0.00 34.95 33.89 1r57 s ARG 29 CO 0.01 0.06 1.71 -0.06 -1.08 0.00 0.00 175.30 175.94 1r57 s PHE 30 N 0.12 1.92 -0.09 5.89 0.40 -1.26 -0.12 117.98 124.83 1r57 s PHE 30 Ca -0.01 0.40 0.14 0.00 -0.60 0.00 0.00 56.93 56.86 1r57 s PHE 30 Cb -0.05 -4.26 -0.03 0.00 0.51 0.00 0.00 43.02 39.19 1r57 s PHE 30 CO -0.00 -2.10 1.29 -0.39 0.70 0.00 0.00 175.22 174.72 1r57 h VAL 31 N 6.77 0.98 -0.95 -0.44 -1.51 -1.54 -3.48 116.25 116.07 1r57 h VAL 31 Ca -0.14 -2.45 0.00 0.00 -1.23 0.00 0.00 66.70 62.88 1r57 h VAL 31 Cb 1.09 2.45 0.00 0.00 -2.13 0.00 0.00 31.29 32.70 1r57 h VAL 31 CO 1.25 0.56 0.00 -0.67 -1.23 0.00 0.00 177.57 177.48 1r57 n ASP 32 N -3.19 0.00 0.24 4.19 -0.08 -1.11 -5.02 116.55 111.58 1r57 n ASP 32 Ca -0.01 0.00 -0.16 0.00 -1.51 0.00 0.00 54.79 53.11 1r57 n ASP 32 Cb 0.80 0.00 -0.08 0.00 2.34 0.00 0.00 41.12 44.18 1r57 n ASP 32 CO 0.00 0.00 0.00 -0.55 0.12 0.00 0.00 177.20 176.77 1r57 h ASN 33 N 0.00 -1.07 0.00 1.67 7.08 -2.02 -3.33 115.58 117.91 1r57 h ASN 33 Ca 0.00 0.09 0.00 0.00 -3.08 0.00 0.00 56.30 53.31 1r57 h ASN 33 Cb 0.00 0.36 0.00 0.00 -2.08 0.00 0.00 38.32 36.60 1r57 h ASN 33 CO 0.00 -0.54 0.00 0.59 -2.08 0.00 0.00 177.43 175.40 1r57 n ASN 34 N -5.49 0.94 -4.63 6.14 5.03 -1.26 -5.03 115.26 110.96 1r57 n ASN 34 Ca -0.10 -1.34 -0.41 0.00 0.87 0.00 0.00 54.58 53.60 1r57 n ASN 34 Cb 0.39 0.00 -0.06 0.00 -1.02 0.00 0.00 39.78 39.09 1r57 n ASN 34 CO 0.00 0.00 0.00 -1.61 -1.83 0.00 0.00 177.26 173.82 1r57 s GLU 35 N -0.34 4.12 -0.11 3.52 2.02 -1.25 -0.17 118.70 126.48 1r57 s GLU 35 Ca 0.00 0.57 -0.02 0.00 0.02 0.00 0.00 54.97 55.54 1r57 s GLU 35 Cb 0.00 -3.65 -0.03 0.00 0.10 0.00 0.00 34.13 30.55 1r57 s GLU 35 CO 0.00 -0.41 -0.03 0.96 0.02 0.00 0.00 175.26 175.80 1r57 s ILE 36 N 2.49 3.96 -0.18 -1.63 -4.36 0.75 -1.27 121.20 120.96 1r57 s ILE 36 Ca 0.27 -0.36 -0.04 0.00 -0.26 0.00 0.00 60.65 60.26 1r57 s ILE 36 Cb -0.15 -2.69 -0.02 0.00 1.25 0.00 0.00 42.46 40.85 1r57 s ILE 36 CO 0.08 0.55 -0.02 0.21 0.24 0.00 0.00 174.94 176.00 1r57 s ASN 37 N -0.28 4.75 -0.54 4.36 3.84 0.82 -1.18 114.94 126.72 1r57 s ASN 37 Ca 0.05 -0.19 -0.18 0.00 0.21 0.00 0.00 52.86 52.75 1r57 s ASN 37 Cb -0.13 -1.80 0.09 0.00 -0.55 0.00 0.00 41.25 38.87 1r57 s ASN 37 CO 0.02 0.10 0.60 -0.63 -2.79 0.00 0.00 177.10 174.40 1r57 s ILE 38 N 0.79 4.97 0.10 -5.21 1.01 0.24 -0.92 121.20 122.18 1r57 s ILE 38 Ca -0.01 -0.96 -0.03 0.00 0.00 0.00 0.00 60.65 59.65 1r57 s ILE 38 Cb -0.14 -4.35 -0.24 0.00 0.01 0.00 0.00 42.46 37.74 1r57 s ILE 38 CO 0.02 -0.90 1.22 -2.24 0.00 0.00 0.00 174.94 173.04 1r57 h ASP 39 N 9.01 0.43 -5.02 3.58 2.03 -1.87 -1.76 116.42 122.84 1r57 h ASP 39 Ca -0.29 -0.41 -0.07 0.00 -0.73 0.00 0.00 57.03 55.52 1r57 h ASP 39 Cb 1.10 -0.14 -0.17 0.00 -0.83 0.00 0.00 39.33 39.28 1r57 h ASP 39 CO 1.02 1.27 -0.02 -1.38 -1.03 0.00 0.00 179.24 179.10 1r57 s HIS 40 N -2.91 -0.39 -0.36 4.15 -3.43 -1.26 -3.28 115.29 107.82 1r57 s HIS 40 Ca -0.04 0.48 0.01 0.00 -0.80 0.00 0.00 55.06 54.71 1r57 s HIS 40 Cb 0.08 0.29 0.11 0.00 -1.43 0.00 0.00 32.58 31.63 1r57 s HIS 40 CO 0.87 -0.58 0.14 0.99 -2.00 0.00 0.00 174.74 174.16 1r57 s THR 41 N -2.09 1.35 -1.25 -5.38 2.01 -1.26 -2.52 115.64 106.49 1r57 s THR 41 Ca -0.07 -2.00 -0.19 0.00 0.31 0.00 0.00 61.69 59.73 1r57 s THR 41 Cb -0.01 -1.99 0.05 0.00 0.01 0.00 0.00 72.50 70.57 1r57 s THR 41 CO 0.01 -0.74 1.72 -0.83 -0.69 0.00 0.00 174.62 174.09 1r57 s GLY 42 N 1.02 1.46 -0.37 4.40 0.00 0.10 -4.90 107.32 109.03 1r57 s GLY 42 Ca 0.13 -2.76 -0.14 0.00 0.00 0.00 0.00 44.72 41.95 1r57 s GLY 42 CO -0.13 2.80 0.26 0.14 0.00 0.00 0.00 173.10 176.17 1r57 s VAL 43 N 4.93 5.24 0.02 1.40 1.01 -1.26 -1.12 120.40 130.61 1r57 s VAL 43 Ca 0.54 -0.43 -0.30 0.00 0.00 0.00 0.00 61.98 61.79 1r57 s VAL 43 Cb 0.03 -3.80 -0.04 0.00 0.00 0.00 0.00 36.38 32.57 1r57 s VAL 43 CO 0.06 -0.14 1.08 -0.44 0.00 0.00 0.00 175.10 175.65 1r57 s SER 44 N 1.70 7.24 -0.07 3.32 0.01 0.91 -4.91 113.70 121.89 1r57 s SER 44 Ca 0.05 1.80 0.02 0.00 1.31 0.00 0.00 55.95 59.14 1r57 s SER 44 Cb -0.18 -2.57 0.15 0.00 0.21 0.00 0.00 66.02 63.63 1r57 s SER 44 CO 0.10 -0.36 0.98 -0.90 0.41 0.00 0.00 173.24 173.47 1r57 n ASP 45 N 4.01 2.59 0.24 2.44 5.75 -1.26 -4.04 116.55 126.29 1r57 n ASP 45 Ca 0.07 -2.26 0.07 0.00 -0.01 0.00 0.00 54.79 52.66 1r57 n ASP 45 Cb 0.49 -0.55 0.58 0.00 -1.03 0.00 0.00 41.12 40.60 1r57 n ASP 45 CO 0.00 0.00 0.00 -0.33 -0.11 0.00 0.00 177.20 176.76 1r57 h GLU 46 N 0.49 0.00 -0.00 0.11 4.39 -1.92 -0.83 114.58 116.83 1r57 h GLU 46 Ca 0.07 -0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.77 1r57 h GLU 46 Cb 1.11 -0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.76 1r57 h GLU 46 CO 0.17 0.09 -0.06 1.28 -1.16 0.00 0.00 179.01 179.32 1r57 n LEU 47 N -4.44 0.26 0.00 1.33 7.99 -1.26 -4.97 117.00 115.92 1r57 n LEU 47 Ca -0.03 0.11 0.00 0.00 -0.01 0.00 0.00 56.01 56.09 1r57 n LEU 47 Cb 0.16 -0.21 0.00 0.00 -0.11 0.00 0.00 43.42 43.26 1r57 n LEU 47 CO 0.35 0.05 0.00 0.61 -1.51 0.00 0.00 177.39 176.89 1r57 n GLY 48 N 1.27 1.12 0.12 -0.72 0.00 -0.32 -1.93 105.19 104.73 1r57 n GLY 48 Ca 0.15 0.31 0.12 0.00 0.00 0.00 0.00 46.02 46.59 1r57 n GLY 48 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1r57 n GLY 49 N 0.00 -0.91 3.60 -0.02 0.00 -1.26 -4.84 105.19 101.77 1r57 n GLY 49 Ca 0.00 -0.43 -0.43 0.00 0.00 0.00 0.00 46.02 45.16 1r57 n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1r57 s GLN 50 N -2.80 3.54 -1.44 1.61 -0.21 -0.81 -4.91 119.66 114.64 1r57 s GLN 50 Ca 0.15 1.07 -0.12 0.00 0.02 0.00 0.00 55.36 56.48 1r57 s GLN 50 Cb 0.18 -4.06 0.05 0.00 1.00 0.00 0.00 33.01 30.18 1r57 s GLN 50 CO 0.66 -1.60 2.26 0.41 -2.12 0.00 0.00 175.29 174.89 1r57 n GLY 51 N 5.11 4.49 0.34 3.09 0.00 -1.26 -4.64 105.19 112.31 1r57 n GLY 51 Ca 0.18 -1.68 -0.05 0.00 0.00 0.00 0.00 46.02 44.47 1r57 n GLY 51 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1r57 h VAL 52 N 3.80 1.25 0.00 1.61 2.07 -1.96 -1.85 116.25 121.17 1r57 h VAL 52 Ca 0.58 -0.80 -0.04 0.00 0.82 0.00 0.00 66.70 67.25 1r57 h VAL 52 Cb 0.59 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.71 1r57 h VAL 52 CO 1.82 0.33 -0.20 1.23 0.02 0.00 0.00 177.57 180.77 1r57 h GLY 53 N 1.13 0.00 1.31 2.17 0.00 -1.94 -2.62 103.07 103.12 1r57 h GLY 53 Ca 0.25 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.43 1r57 h GLY 53 CO -0.02 0.00 -0.41 1.70 0.00 0.00 0.00 176.54 177.81 1r57 h LYS 54 N 0.00 0.75 -0.57 4.80 3.11 -1.71 -0.77 116.57 122.17 1r57 h LYS 54 Ca -0.00 -0.40 -0.06 0.00 -2.81 0.00 0.00 60.65 57.38 1r57 h LYS 54 Cb 0.61 0.02 -0.03 0.00 -1.00 0.00 0.00 32.23 31.83 1r57 h LYS 54 CO 0.03 1.02 0.12 0.87 -2.81 0.00 0.00 179.45 178.68 1r57 h LYS 55 N 0.61 0.90 -0.11 1.90 1.57 -1.10 0.30 116.57 120.64 1r57 h LYS 55 Ca 0.05 -0.20 -0.01 0.00 -1.87 0.00 0.00 60.65 58.61 1r57 h LYS 55 Cb 0.96 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 33.14 1r57 h LYS 55 CO 0.09 0.82 0.02 -0.07 -0.57 0.00 0.00 179.45 179.74 1r57 h LEU 56 N 0.86 0.17 -0.62 2.94 3.38 -1.28 -0.44 115.31 120.33 1r57 h LEU 56 Ca 0.18 -0.26 0.04 0.00 0.09 0.00 0.00 57.88 57.93 1r57 h LEU 56 Cb 0.34 -0.05 -0.04 0.00 0.09 0.00 0.00 40.66 41.00 1r57 h LEU 56 CO 0.00 0.39 0.37 0.25 0.09 0.00 0.00 178.44 179.55 1r57 h LEU 57 N -0.05 0.59 -0.58 1.67 5.85 -0.85 -1.45 115.31 120.49 1r57 h LEU 57 Ca 0.03 0.01 0.05 0.00 0.84 0.00 0.00 57.88 58.82 1r57 h LEU 57 Cb 0.29 -0.11 -0.05 0.00 0.37 0.00 0.00 40.66 41.16 1r57 h LEU 57 CO 0.00 0.40 0.30 0.50 -0.34 0.00 0.00 178.44 179.30 1r57 h LYS 58 N 0.72 0.55 -0.66 1.25 3.64 -0.23 0.47 116.57 122.31 1r57 h LYS 58 Ca 0.26 -0.03 -0.03 0.00 -1.27 0.00 0.00 60.65 59.57 1r57 h LYS 58 Cb 0.07 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 31.74 1r57 h LYS 58 CO -0.13 0.36 0.29 0.00 -2.27 0.00 0.00 179.45 177.71 1r57 h ALA 59 N 1.31 0.85 -0.07 5.00 0.00 -0.41 0.35 119.26 126.30 1r57 h ALA 59 Ca 0.26 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1r57 h ALA 59 Cb 0.17 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.70 1r57 h ALA 59 CO -0.18 0.44 -0.00 0.28 0.00 0.00 0.00 179.25 179.80 1r57 h VAL 60 N 0.92 1.25 -0.64 0.00 2.07 -0.81 -0.75 116.25 118.29 1r57 h VAL 60 Ca 0.22 -0.78 -0.04 0.00 0.82 0.00 0.00 66.70 66.92 1r57 h VAL 60 Cb 0.17 1.63 -0.03 0.00 -1.52 0.00 0.00 31.29 31.54 1r57 h VAL 60 CO -0.02 0.22 0.25 0.58 0.02 0.00 0.00 177.57 178.61 1r57 h VAL 61 N -0.16 1.24 -0.42 2.57 2.07 -0.76 0.95 116.25 121.74 1r57 h VAL 61 Ca 0.02 -0.75 -0.01 0.00 0.82 0.00 0.00 66.70 66.77 1r57 h VAL 61 Cb 0.34 0.53 -0.02 0.00 -1.52 0.00 0.00 31.29 30.62 1r57 h VAL 61 CO 0.00 0.30 0.22 -0.08 0.02 0.00 0.00 177.57 178.03 1r57 h GLU 62 N 0.90 0.60 -0.42 1.57 4.81 -0.25 0.25 114.58 122.04 1r57 h GLU 62 Ca 0.21 -0.08 -0.08 0.00 -0.13 0.00 0.00 59.36 59.28 1r57 h GLU 62 Cb 0.22 -0.11 -0.02 0.00 0.63 0.00 0.00 28.75 29.47 1r57 h GLU 62 CO -0.02 0.50 -0.08 1.25 -0.73 0.00 0.00 179.01 179.94 1r57 h HIS 63 N 0.55 0.80 -0.48 0.92 2.76 -0.85 -1.20 115.15 117.64 1r57 h HIS 63 Ca 0.15 -0.13 -0.05 0.00 -2.20 0.00 0.00 60.37 58.14 1r57 h HIS 63 Cb 0.09 -0.21 -0.02 0.00 1.55 0.00 0.00 27.41 28.82 1r57 h HIS 63 CO -0.02 0.79 0.12 0.00 -1.30 0.00 0.00 177.93 177.53 1r57 h ALA 64 N 1.24 0.63 -0.49 5.26 0.00 -0.31 -2.64 119.26 122.95 1r57 h ALA 64 Ca 0.12 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.79 1r57 h ALA 64 Cb 0.53 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1r57 h ALA 64 CO 0.03 0.32 0.16 -0.09 0.00 0.00 0.00 179.25 179.67 1r57 h ARG 65 N 0.65 0.72 -0.55 0.00 2.43 -0.05 0.28 114.38 117.87 1r57 h ARG 65 Ca 0.15 -0.12 0.00 0.00 -0.81 0.00 0.00 59.98 59.21 1r57 h ARG 65 Cb 0.32 -0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 29.72 1r57 h ARG 65 CO 0.00 0.63 0.36 0.93 -1.51 0.00 0.00 179.97 180.38 1r57 h GLU 66 N 0.71 0.73 -0.60 0.20 5.08 -1.01 -3.17 114.58 116.52 1r57 h GLU 66 Ca 0.17 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 1r57 h GLU 66 Cb 0.20 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.29 1r57 h GLU 66 CO -0.01 0.48 0.00 0.09 -1.00 0.00 0.00 179.01 178.57 1r57 n ASN 67 N -4.70 4.50 -2.08 1.42 3.02 -0.79 -4.92 115.26 111.71 1r57 n ASN 67 Ca 0.03 -2.43 -0.19 0.00 -0.03 0.00 0.00 54.58 51.97 1r57 n ASN 67 Cb 0.02 -0.54 -0.01 0.00 -0.61 0.00 0.00 39.78 38.64 1r57 n ASN 67 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1r57 n ASN 68 N 0.97 -5.40 -4.84 6.41 4.13 -0.17 -4.96 115.26 111.40 1r57 n ASN 68 Ca 0.24 0.02 -0.32 0.00 1.68 0.00 0.00 54.58 56.20 1r57 n ASN 68 Cb 0.84 -4.46 -0.01 0.00 -1.54 0.00 0.00 39.78 34.61 1r57 n ASN 68 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 1r57 s LEU 69 N -5.28 3.47 -0.10 3.41 1.43 0.81 -4.98 118.68 117.43 1r57 s LEU 69 Ca 0.00 1.59 -0.02 0.00 -1.03 0.00 0.00 54.13 54.67 1r57 s LEU 69 Cb 0.00 -4.50 -0.03 0.00 0.03 0.00 0.00 46.19 41.68 1r57 s LEU 69 CO 0.00 -0.83 -0.02 -0.54 0.23 0.00 0.00 176.35 175.19 1r57 s LYS 70 N -4.41 3.11 -0.20 1.70 3.01 0.76 -4.67 119.74 119.05 1r57 s LYS 70 Ca 0.59 -0.46 -0.04 0.00 -1.01 0.00 0.00 55.97 55.06 1r57 s LYS 70 Cb -0.12 -2.79 -0.01 0.00 -1.01 0.00 0.00 37.83 33.90 1r57 s LYS 70 CO 0.40 0.59 -0.05 0.42 0.51 0.00 0.00 175.35 177.22 1r57 s ILE 71 N -0.57 3.51 -0.03 2.17 1.01 0.20 -0.18 121.20 127.31 1r57 s ILE 71 Ca 0.09 -0.46 0.05 0.00 0.00 0.00 0.00 60.65 60.33 1r57 s ILE 71 Cb -0.12 -2.57 -0.01 0.00 0.01 0.00 0.00 42.46 39.77 1r57 s ILE 71 CO 0.02 0.45 -0.18 0.27 0.00 0.00 0.00 174.94 175.50 1r57 s ILE 72 N 1.08 1.48 -0.06 2.92 -4.36 -0.33 -2.14 121.20 119.79 1r57 s ILE 72 Ca 0.01 -0.77 -0.00 0.00 -0.26 0.00 0.00 60.65 59.63 1r57 s ILE 72 Cb -0.15 -1.26 0.03 0.00 1.25 0.00 0.00 42.46 42.33 1r57 s ILE 72 CO -0.00 0.42 -0.02 0.00 0.24 0.00 0.00 174.94 175.58 1r57 s ALA 73 N -0.15 0.72 -0.21 2.27 0.00 -1.26 -0.59 121.76 122.54 1r57 s ALA 73 Ca 0.00 -0.12 0.20 0.00 0.00 0.00 0.00 51.96 52.04 1r57 s ALA 73 Cb -0.10 -0.62 0.00 0.00 0.00 0.00 0.00 23.12 22.40 1r57 s ALA 73 CO 0.01 -0.28 1.09 0.66 0.00 0.00 0.00 175.76 177.24 1r57 h SER 74 N 7.87 0.00 -2.58 0.00 4.64 -1.57 -3.44 113.55 118.46 1r57 h SER 74 Ca -0.28 0.00 -0.57 0.00 -0.47 0.00 0.00 61.79 60.47 1r57 h SER 74 Cb 1.14 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.20 1r57 h SER 74 CO 0.35 0.26 1.29 0.00 -0.87 0.00 0.00 176.83 177.86 1r57 h SER 76 N 13.17 0.63 0.57 0.00 0.02 -1.91 0.20 113.55 126.24 1r57 h SER 76 Ca -0.33 -0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.60 1r57 h SER 76 Cb 1.17 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.56 1r57 h SER 76 CO 1.04 0.42 -0.37 0.15 -1.14 0.00 0.00 176.83 176.94 1r57 h PHE 77 N 0.73 -0.97 -0.50 3.45 3.57 -1.97 0.14 116.94 121.39 1r57 h PHE 77 Ca 0.27 -0.01 -0.12 0.00 3.53 0.00 0.00 57.97 61.65 1r57 h PHE 77 Cb 0.17 0.35 -0.02 0.00 2.79 0.00 0.00 35.95 39.25 1r57 h PHE 77 CO -0.00 -0.55 -0.16 0.00 -2.23 0.00 0.00 178.31 175.36 1r57 h ALA 78 N -0.55 0.77 -0.50 2.41 0.00 -1.86 -3.07 119.26 116.46 1r57 h ALA 78 Ca -0.07 -0.37 0.03 0.00 0.00 0.00 0.00 54.91 54.51 1r57 h ALA 78 Cb 0.73 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.30 1r57 h ALA 78 CO 0.06 0.67 0.28 -0.22 0.00 0.00 0.00 179.25 180.03 1r57 h LYS 79 N 0.85 0.53 0.00 0.00 3.11 -0.47 -1.76 116.57 118.84 1r57 h LYS 79 Ca 0.12 -0.03 0.00 0.00 -2.81 0.00 0.00 60.65 57.93 1r57 h LYS 79 Cb 0.73 -0.12 0.00 0.00 -1.00 0.00 0.00 32.23 31.84 1r57 h LYS 79 CO 0.06 0.35 0.00 1.25 -2.81 0.00 0.00 179.45 178.30 1r57 h HIS 80 N 0.55 0.00 0.12 1.91 2.76 -0.91 0.13 115.15 119.71 1r57 h HIS 80 Ca 0.21 0.00 -0.28 0.00 -2.20 0.00 0.00 60.37 58.10 1r57 h HIS 80 Cb 0.08 0.00 -0.00 0.00 1.55 0.00 0.00 27.41 29.04 1r57 h HIS 80 CO -0.08 0.00 -1.34 0.52 -1.30 0.00 0.00 177.93 175.72 1r57 h MET 81 N 0.00 0.26 -0.13 5.26 2.86 -1.28 -2.84 114.93 119.05 1r57 h MET 81 Ca 0.00 -0.44 -0.15 0.00 -2.06 0.00 0.00 59.70 57.05 1r57 h MET 81 Cb 0.57 0.16 -0.01 0.00 0.06 0.00 0.00 31.60 32.39 1r57 h MET 81 CO 0.00 1.17 -0.56 -0.07 1.06 0.00 0.00 176.91 178.51 1r57 h LEU 82 N 0.07 0.45 -0.94 1.22 3.38 -0.77 -2.98 115.31 115.74 1r57 h LEU 82 Ca -0.17 -0.24 0.00 0.00 0.09 0.00 0.00 57.88 57.55 1r57 h LEU 82 Cb 1.99 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 42.61 1r57 h LEU 82 CO 0.19 0.92 0.00 -0.08 0.09 0.00 0.00 178.44 179.56 1r57 h GLU 83 N 0.31 0.00 0.35 1.13 4.81 -0.80 -3.32 114.58 117.06 1r57 h GLU 83 Ca 0.00 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.22 1r57 h GLU 83 Cb 1.08 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.46 1r57 h GLU 83 CO 0.10 0.00 -0.17 -0.22 -0.73 0.00 0.00 179.01 177.99 1r57 h LYS 84 N 0.00 -0.45 -6.38 1.92 3.64 -1.33 -3.47 116.57 110.50 1r57 h LYS 84 Ca 0.00 0.03 -0.67 0.00 -1.27 0.00 0.00 60.65 58.74 1r57 h LYS 84 Cb 0.44 0.10 -0.18 0.00 -0.41 0.00 0.00 32.23 32.19 1r57 h LYS 84 CO 0.00 -0.28 -0.73 -1.83 -2.27 0.00 0.00 179.45 174.35 1r57 s GLU 85 N -3.14 2.41 0.00 1.90 -1.05 -1.25 -5.00 118.70 112.57 1r57 s GLU 85 Ca -0.07 -0.82 0.23 0.00 -0.15 0.00 0.00 54.97 54.16 1r57 s GLU 85 Cb 0.01 -2.42 1.24 0.00 -0.44 0.00 0.00 34.13 32.52 1r57 s GLU 85 CO 0.23 0.57 1.78 -0.25 0.95 0.00 0.00 175.26 178.54 1r57 n ASP 86 N 1.39 0.00 0.29 0.83 9.92 -1.26 -2.51 116.55 125.21 1r57 n ASP 86 Ca -0.15 -0.22 0.16 0.00 -0.53 0.00 0.00 54.79 54.05 1r57 n ASP 86 Cb 0.52 -0.22 0.88 0.00 -0.64 0.00 0.00 41.12 41.67 1r57 n ASP 86 CO 0.00 0.00 0.00 -1.28 0.13 0.00 0.00 177.20 176.05 1r57 h SER 87 N 0.00 0.00 -0.27 -2.24 0.87 -1.94 -1.90 113.55 108.07 1r57 h SER 87 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1r57 h SER 87 Cb 0.17 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.13 1r57 h SER 87 CO 0.00 0.05 0.00 -1.22 -0.53 0.00 0.00 176.83 175.13 1r57 n TYR 88 N -3.51 0.36 0.29 2.24 4.02 -1.04 -4.65 117.16 114.86 1r57 n TYR 88 Ca -0.02 -0.45 0.12 0.00 -0.01 0.00 0.00 57.90 57.54 1r57 n TYR 88 Cb 0.17 -0.03 0.23 0.00 -0.02 0.00 0.00 39.34 39.69 1r57 n TYR 88 CO 0.00 0.00 0.00 0.37 -1.01 0.00 0.00 176.86 176.22 1r57 h GLN 89 N 1.74 0.00 0.00 -0.72 5.75 -1.45 -0.65 115.11 119.78 1r57 h GLN 89 Ca 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.50 1r57 h GLN 89 Cb 0.67 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.22 1r57 h GLN 89 CO 0.00 0.00 -1.02 -0.40 -2.65 0.00 0.00 178.83 174.76 1r57 n ASP 90 N -2.96 0.68 -0.11 -0.69 5.75 -1.26 -4.28 116.55 113.68 1r57 n ASP 90 Ca 0.04 0.12 -0.15 0.00 -0.01 0.00 0.00 54.79 54.79 1r57 n ASP 90 Cb 0.50 0.61 -0.12 0.00 -1.03 0.00 0.00 41.12 41.09 1r57 n ASP 90 CO 0.00 0.00 0.00 1.33 -0.11 0.00 0.00 177.20 178.42 1r57 n VAL 91 N -2.35 1.35 -3.28 2.12 0.24 -1.17 -4.94 118.33 110.30 1r57 n VAL 91 Ca 0.01 -0.57 -0.37 0.00 -2.04 0.00 0.00 64.34 61.36 1r57 n VAL 91 Cb 0.50 -1.19 -0.06 0.00 -1.47 0.00 0.00 33.84 31.62 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 -2.47 3.71 -1.26 6.34 5.04 -0.26 -0.63 117.35 127.83 1r57 s TYR 92 Ca -0.28 1.22 -0.19 0.00 -2.44 0.00 0.00 57.07 55.38 1r57 s TYR 92 Cb 0.08 -2.47 0.06 0.00 0.35 0.00 0.00 41.96 39.98 1r57 s TYR 92 CO 0.59 0.49 1.71 -0.51 -1.34 0.00 0.00 175.55 176.49 1r57 s LEU 93 N -1.55 3.77 -1.02 6.97 1.02 -0.91 -4.68 118.68 122.28 1r57 s LEU 93 Ca 0.34 -2.29 -0.03 0.00 0.02 0.00 0.00 54.13 52.18 1r57 s LEU 93 Cb -0.17 -2.58 0.30 0.00 0.02 0.00 0.00 46.19 43.76 1r57 s LEU 93 CO 0.19 -1.27 1.36 0.61 0.02 0.00 0.00 176.35 177.26 1r57 n GLY 94 N 5.62 5.08 2.87 -3.19 0.00 -1.26 -4.91 105.19 109.40 1r57 n GLY 94 Ca 0.47 -2.68 -0.30 0.00 0.00 0.00 0.00 46.02 43.50 1r57 n GLY 94 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1r57 s LEU 95 N -2.69 3.27 0.22 0.99 2.96 -1.26 -5.11 118.68 117.06 1r57 s LEU 95 Ca 0.32 -1.77 -0.30 0.00 -0.22 0.00 0.00 54.13 52.15 1r57 s LEU 95 Cb 0.06 -1.20 -0.10 0.00 0.50 0.00 0.00 46.19 45.44 1r57 s LEU 95 CO 0.08 -0.38 1.46 -0.70 -1.32 0.00 0.00 176.35 175.49 1r57 s GLU 96 N 1.31 4.26 -0.82 1.98 2.12 -1.26 -4.92 118.70 121.37 1r57 s GLU 96 Ca 0.08 2.29 -0.25 0.00 0.36 0.00 0.00 54.97 57.45 1r57 s GLU 96 Cb -0.18 -3.13 -0.01 0.00 0.26 0.00 0.00 34.13 31.06 1r57 s GLU 96 CO -0.16 -0.45 1.76 -3.38 -0.54 0.00 0.00 175.26 172.49 1r57 s HIS 97 N 0.32 1.95 -1.26 5.30 0.00 -1.26 -4.70 115.29 115.64 1r57 s HIS 97 Ca 0.62 0.33 0.12 0.00 -3.00 0.00 0.00 55.06 53.13 1r57 s HIS 97 Cb -0.42 -4.24 0.22 0.00 -4.00 0.00 0.00 32.58 24.14 1r57 s HIS 97 CO 0.40 -1.98 1.08 1.58 -1.00 0.00 0.00 174.74 174.82 1r57 n HIS 98 N 12.20 0.25 -2.61 0.38 -0.00 -1.26 -4.88 115.22 119.31 1r57 n HIS 98 Ca 0.29 -0.25 -0.42 0.00 0.46 0.00 0.00 57.72 57.80 1r57 n HIS 98 Cb 0.49 -0.01 -0.02 0.00 -0.12 0.00 0.00 29.99 30.33 1r57 n HIS 98 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 1r57 s HIS 99 N -1.01 2.70 -0.07 1.57 2.46 -1.26 -4.88 115.29 114.81 1r57 s HIS 99 Ca 0.20 -1.23 -0.16 0.00 0.47 0.00 0.00 55.06 54.34 1r57 s HIS 99 Cb 0.12 -4.68 0.03 0.00 -0.13 0.00 0.00 32.58 27.92 1r57 s HIS 99 CO 0.16 -1.84 0.37 -1.01 -2.47 0.00 0.00 174.74 169.95 1r57 s HIS 100 N 4.40 -0.31 -0.17 3.88 3.76 -1.26 -5.16 115.29 120.43 1r57 s HIS 100 Ca 0.48 0.62 0.01 0.00 -0.15 0.00 0.00 55.06 56.02 1r57 s HIS 100 Cb 0.01 0.14 0.03 0.00 1.11 0.00 0.00 32.58 33.87 1r57 s HIS 100 CO -0.03 -0.34 -0.15 -1.58 -0.85 0.00 0.00 174.74 171.79 1r57 s HIS 101 N -0.76 2.37 0.00 1.40 2.46 -1.26 -5.29 115.29 114.21 1r57 s HIS 101 Ca -0.08 -1.41 0.00 0.00 0.47 0.00 0.00 55.06 54.04 1r57 s HIS 101 Cb -0.04 -1.68 0.00 0.00 -0.13 0.00 0.00 32.58 30.73 1r57 s HIS 101 CO 0.03 -0.72 0.00 -2.39 -2.47 0.00 0.00 174.74 169.20