#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 -0.23 -4.79 3.17 2.88 -1.26 -4.96 113.62 108.44 1r57 n SER 2 Ca 0.00 -1.13 -0.38 0.00 -1.33 0.00 0.00 58.87 56.03 1r57 n SER 2 Cb 0.00 0.37 -0.06 0.00 -0.75 0.00 0.00 64.21 63.77 1r57 n SER 2 CO 0.00 0.00 0.00 0.20 -1.23 0.00 0.00 175.04 174.01 1r57 s ASN 3 N -1.29 6.78 0.00 -3.46 -0.87 -1.26 -4.95 114.94 109.89 1r57 s ASN 3 Ca 0.03 0.92 0.00 0.00 -1.57 0.00 0.00 52.86 52.24 1r57 s ASN 3 Cb -0.00 -2.27 0.00 0.00 -0.02 0.00 0.00 41.25 38.95 1r57 s ASN 3 CO 0.01 0.19 0.90 -0.11 -2.57 0.00 0.00 177.10 175.52 1r57 n LEU 4 N 2.57 0.14 -4.87 0.60 7.94 -1.26 -4.61 117.00 117.50 1r57 n LEU 4 Ca -0.11 -0.07 -0.30 0.00 -1.11 0.00 0.00 56.01 54.42 1r57 n LEU 4 Cb 0.52 -0.07 -0.03 0.00 0.53 0.00 0.00 43.42 44.37 1r57 n LEU 4 CO 0.40 0.03 0.49 -1.61 -1.11 0.00 0.00 177.39 175.60 1r57 s GLU 5 N -1.86 3.78 -0.21 1.96 0.41 -1.26 -4.96 118.70 116.57 1r57 s GLU 5 Ca 0.00 0.54 -0.29 0.00 -0.41 0.00 0.00 54.97 54.81 1r57 s GLU 5 Cb 0.00 -2.33 -0.03 0.00 -1.78 0.00 0.00 34.13 29.99 1r57 s GLU 5 CO 0.00 -0.11 1.55 0.42 -0.49 0.00 0.00 175.26 176.63 1r57 s ILE 6 N -2.47 3.79 -0.20 -1.63 1.01 -1.26 -4.59 121.20 115.85 1r57 s ILE 6 Ca 0.52 0.91 -0.17 0.00 0.00 0.00 0.00 60.65 61.91 1r57 s ILE 6 Cb -0.10 -3.76 -0.04 0.00 0.01 0.00 0.00 42.46 38.57 1r57 s ILE 6 CO 0.33 -0.27 0.45 -0.54 0.00 0.00 0.00 174.94 174.91 1r57 s LYS 7 N 4.43 4.19 0.31 2.79 1.02 -0.29 -4.90 119.74 127.29 1r57 s LYS 7 Ca 0.68 0.29 -0.23 0.00 0.02 0.00 0.00 55.97 56.74 1r57 s LYS 7 Cb -0.25 -3.54 -0.10 0.00 -0.52 0.00 0.00 37.83 33.43 1r57 s LYS 7 CO 0.27 -0.07 0.88 1.14 -0.92 0.00 0.00 175.35 176.65 1r57 s GLN 8 N 1.41 4.42 0.00 1.68 -2.07 -1.26 -0.98 119.66 122.86 1r57 s GLN 8 Ca 0.21 1.15 0.00 0.00 -1.82 0.00 0.00 55.36 54.91 1r57 s GLN 8 Cb -0.15 -2.71 0.00 0.00 -1.09 0.00 0.00 33.01 29.06 1r57 s GLN 8 CO 0.09 0.25 0.00 0.41 -1.32 0.00 0.00 175.29 174.72 1r57 n GLY 9 N 0.37 3.32 3.55 2.60 0.00 0.19 -4.94 105.19 110.27 1r57 n GLY 9 Ca 0.02 -1.24 -0.36 0.00 0.00 0.00 0.00 46.02 44.43 1r57 n GLY 9 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1r57 s GLU 10 N -1.03 2.34 -1.98 1.61 2.12 -1.26 -2.83 118.70 117.67 1r57 s GLU 10 Ca 0.00 0.97 0.00 0.00 0.36 0.00 0.00 54.97 56.30 1r57 s GLU 10 Cb 0.00 -4.51 0.00 0.00 0.26 0.00 0.00 34.13 29.88 1r57 s GLU 10 CO 0.00 -3.06 0.00 0.09 -0.54 0.00 0.00 175.26 171.75 1r57 n ASN 11 N 14.46 -5.38 -3.85 -1.70 3.02 -1.26 -4.94 115.26 115.61 1r57 n ASN 11 Ca 0.29 0.39 -0.11 0.00 -0.03 0.00 0.00 54.58 55.12 1r57 n ASN 11 Cb 0.53 -4.55 -0.09 0.00 -0.61 0.00 0.00 39.78 35.06 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 -3.89 0.56 -0.17 3.52 -2.85 -1.13 -2.72 119.74 113.06 1r57 s LYS 12 Ca 0.00 -0.41 0.01 0.00 -1.00 0.00 0.00 55.97 54.56 1r57 s LYS 12 Cb 0.00 0.23 0.02 0.00 -2.06 0.00 0.00 37.83 36.03 1r57 s LYS 12 CO 0.00 -0.14 -0.16 -0.06 0.10 0.00 0.00 175.35 175.09 1r57 s PHE 13 N -1.61 2.47 -0.06 1.78 0.08 0.41 -0.64 117.98 120.41 1r57 s PHE 13 Ca -0.13 -1.46 0.03 0.00 0.12 0.00 0.00 56.93 55.49 1r57 s PHE 13 Cb -0.06 -1.74 0.01 0.00 -0.57 0.00 0.00 43.02 40.66 1r57 s PHE 13 CO 0.01 -0.74 -0.13 1.52 -0.10 0.00 0.00 175.22 175.79 1r57 s TYR 14 N 1.39 1.43 -0.52 0.36 1.13 -0.15 -0.41 117.35 120.57 1r57 s TYR 14 Ca 0.04 -0.48 -0.16 0.00 -1.41 0.00 0.00 57.07 55.06 1r57 s TYR 14 Cb -0.13 -1.03 0.11 0.00 -1.10 0.00 0.00 41.96 39.81 1r57 s TYR 14 CO -0.11 -0.23 0.48 0.42 -2.51 0.00 0.00 175.55 173.60 1r57 s ILE 15 N 0.49 5.20 -0.02 -3.49 1.01 0.11 -1.13 121.20 123.36 1r57 s ILE 15 Ca -0.11 -1.36 0.01 0.00 0.00 0.00 0.00 60.65 59.20 1r57 s ILE 15 Cb -0.14 -4.29 0.01 0.00 0.01 0.00 0.00 42.46 38.05 1r57 s ILE 15 CO 0.03 -0.80 -0.05 -0.83 0.00 0.00 0.00 174.94 173.29 1r57 s GLY 16 N 3.34 0.32 0.29 6.18 0.00 -1.26 -2.30 107.32 113.88 1r57 s GLY 16 Ca 0.04 -0.12 0.07 0.00 0.00 0.00 0.00 44.72 44.70 1r57 s GLY 16 CO 0.04 0.10 1.68 -1.80 0.00 0.00 0.00 173.10 173.13 1r57 h ASP 17 N 6.53 0.22 -5.03 1.64 3.58 -1.86 -3.44 116.42 118.06 1r57 h ASP 17 Ca -0.34 -0.10 -0.16 0.00 0.42 0.00 0.00 57.03 56.86 1r57 h ASP 17 Cb 1.17 -0.06 -0.16 0.00 1.72 0.00 0.00 39.33 42.00 1r57 h ASP 17 CO 0.49 0.64 -0.69 -0.62 -2.88 0.00 0.00 179.24 176.18 1r57 s ASP 18 N -6.88 0.60 0.48 2.28 2.15 -1.25 -4.51 116.67 109.54 1r57 s ASP 18 Ca -0.04 -0.88 0.27 0.00 0.43 0.00 0.00 52.55 52.33 1r57 s ASP 18 Cb 0.13 0.15 0.77 0.00 -0.30 0.00 0.00 42.92 43.68 1r57 s ASP 18 CO 0.77 -0.49 1.77 -0.33 -0.17 0.00 0.00 175.17 176.71 1r57 h GLU 19 N 3.46 0.00 0.00 4.34 5.08 -2.00 -1.60 114.58 123.86 1r57 h GLU 19 Ca -0.34 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 57.98 1r57 h GLU 19 Cb 1.16 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.41 1r57 h GLU 19 CO 0.60 0.03 -0.86 -0.91 -1.00 0.00 0.00 179.01 176.86 1r57 h ASN 20 N 0.00 0.00 -1.33 1.42 -0.26 -1.98 -3.34 115.58 110.08 1r57 h ASN 20 Ca -0.00 0.00 -0.61 0.00 -0.56 0.00 0.00 56.30 55.12 1r57 h ASN 20 Cb 0.80 0.00 -0.39 0.00 -1.06 0.00 0.00 38.32 37.68 1r57 h ASN 20 CO 0.00 0.14 -0.33 0.59 -1.06 0.00 0.00 177.43 176.77 1r57 n ASN 21 N -2.83 5.49 -4.55 5.81 5.03 -0.91 -4.99 115.26 118.31 1r57 n ASN 21 Ca -0.01 -3.75 -0.38 0.00 0.87 0.00 0.00 54.58 51.31 1r57 n ASN 21 Cb 0.61 -0.57 -0.03 0.00 -1.02 0.00 0.00 39.78 38.77 1r57 n ASN 21 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1r57 s ALA 22 N -3.67 2.02 0.07 5.41 0.00 -0.65 -3.86 121.76 121.08 1r57 s ALA 22 Ca 0.51 -0.39 -0.32 0.00 0.00 0.00 0.00 51.96 51.76 1r57 s ALA 22 Cb 0.42 -4.31 -0.18 0.00 0.00 0.00 0.00 23.12 19.05 1r57 s ALA 22 CO -0.14 -4.03 1.63 -0.07 0.00 0.00 0.00 175.76 173.15 1r57 h LEU 23 N 17.36 -0.67 -7.63 0.00 3.38 -1.79 -3.41 115.31 122.54 1r57 h LEU 23 Ca -0.26 0.02 -0.59 0.00 0.09 0.00 0.00 57.88 57.14 1r57 h LEU 23 Cb 1.20 0.17 -0.38 0.00 0.09 0.00 0.00 40.66 41.74 1r57 h LEU 23 CO 1.19 -0.48 -0.79 0.00 0.09 0.00 0.00 178.44 178.45 1r57 s ALA 24 N -6.05 1.76 -0.05 1.53 0.00 -0.97 0.14 121.76 118.13 1r57 s ALA 24 Ca -0.17 -1.14 0.04 0.00 0.00 0.00 0.00 51.96 50.70 1r57 s ALA 24 Cb 0.04 -1.30 -0.00 0.00 0.00 0.00 0.00 23.12 21.85 1r57 s ALA 24 CO 0.62 -1.02 -0.17 -1.83 0.00 0.00 0.00 175.76 173.37 1r57 s GLU 25 N 1.50 1.82 -0.07 0.00 -1.05 0.33 0.07 118.70 121.29 1r57 s GLU 25 Ca -0.03 -0.61 0.05 0.00 -0.15 0.00 0.00 54.97 54.23 1r57 s GLU 25 Cb -0.17 -1.57 -0.00 0.00 -0.44 0.00 0.00 34.13 31.95 1r57 s GLU 25 CO -0.07 0.23 -0.22 -1.50 0.95 0.00 0.00 175.26 174.65 1r57 s ILE 26 N 0.07 1.86 -0.01 1.83 2.07 0.45 -0.11 121.20 127.37 1r57 s ILE 26 Ca -0.05 -0.93 0.07 0.00 -1.41 0.00 0.00 60.65 58.33 1r57 s ILE 26 Cb -0.12 -1.60 -0.02 0.00 0.13 0.00 0.00 42.46 40.85 1r57 s ILE 26 CO 0.02 0.52 -0.23 0.42 -1.91 0.00 0.00 174.94 173.76 1r57 s THR 27 N 0.15 2.35 0.00 4.00 -4.23 0.66 -0.45 115.64 118.12 1r57 s THR 27 Ca -0.11 -1.08 -0.06 0.00 -1.18 0.00 0.00 61.69 59.27 1r57 s THR 27 Cb -0.15 -1.87 -0.00 0.00 1.34 0.00 0.00 72.50 71.82 1r57 s THR 27 CO 0.05 0.53 0.11 -0.72 -0.54 0.00 0.00 174.62 174.05 1r57 s TYR 28 N -0.69 0.06 0.14 3.99 1.13 -1.10 -0.47 117.35 120.41 1r57 s TYR 28 Ca 0.11 -0.17 0.08 0.00 -1.41 0.00 0.00 57.07 55.68 1r57 s TYR 28 Cb -0.10 -0.06 -0.04 0.00 -1.10 0.00 0.00 41.96 40.66 1r57 s TYR 28 CO 0.00 -0.26 -0.17 0.50 -2.51 0.00 0.00 175.55 173.11 1r57 s ARG 29 N -1.32 1.15 -0.59 -3.49 3.52 -0.28 -4.79 118.95 113.15 1r57 s ARG 29 Ca -0.14 -1.30 -0.22 0.00 -0.13 0.00 0.00 55.73 53.94 1r57 s ARG 29 Cb -0.08 -1.19 0.06 0.00 -1.56 0.00 0.00 34.95 32.19 1r57 s ARG 29 CO 0.01 0.25 0.88 -0.06 -0.81 0.00 0.00 175.30 175.57 1r57 s PHE 30 N -1.90 2.80 0.20 5.12 0.40 -1.26 -0.86 117.98 122.47 1r57 s PHE 30 Ca 0.11 -0.40 0.06 0.00 -0.60 0.00 0.00 56.93 56.10 1r57 s PHE 30 Cb -0.06 -4.08 0.10 0.00 0.51 0.00 0.00 43.02 39.50 1r57 s PHE 30 CO 0.05 -1.42 1.46 -0.39 0.70 0.00 0.00 175.22 175.61 1r57 h VAL 31 N 5.97 1.51 -4.29 -0.44 -1.51 -1.77 -3.46 116.25 112.25 1r57 h VAL 31 Ca -0.28 -2.53 -0.18 0.00 -1.23 0.00 0.00 66.70 62.49 1r57 h VAL 31 Cb 1.08 2.37 -0.14 0.00 -2.13 0.00 0.00 31.29 32.47 1r57 h VAL 31 CO 1.11 0.73 -0.50 -1.81 -1.23 0.00 0.00 177.57 175.87 1r57 s ASP 32 N -6.86 0.13 -1.15 4.19 1.01 -1.09 -5.01 116.67 107.89 1r57 s ASP 32 Ca -0.02 -1.19 -0.09 0.00 0.71 0.00 0.00 52.55 51.96 1r57 s ASP 32 Cb 0.11 0.40 -0.12 0.00 1.01 0.00 0.00 42.92 44.32 1r57 s ASP 32 CO 0.80 -0.87 3.11 -3.20 0.21 0.00 0.00 175.17 175.22 1r57 n ASN 33 N -0.24 7.75 0.00 0.27 5.15 -1.26 -2.64 115.26 124.29 1r57 n ASN 33 Ca -0.02 -2.59 0.00 0.00 -0.60 0.00 0.00 54.58 51.37 1r57 n ASN 33 Cb 0.64 -1.50 0.00 0.00 -0.53 0.00 0.00 39.78 38.39 1r57 n ASN 33 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1r57 n ASN 34 N 3.12 0.00 -4.44 1.20 4.13 -1.26 -5.13 115.26 112.88 1r57 n ASN 34 Ca 0.68 0.00 -0.33 0.00 1.68 0.00 0.00 54.58 56.61 1r57 n ASN 34 Cb 0.42 0.00 -0.13 0.00 -1.54 0.00 0.00 39.78 38.53 1r57 n ASN 34 CO 0.00 0.00 0.00 -1.61 0.28 0.00 0.00 177.26 175.93 1r57 s GLU 35 N 0.00 3.24 0.01 3.52 2.02 -1.08 -1.07 118.70 125.34 1r57 s GLU 35 Ca 0.00 -0.63 0.08 0.00 0.02 0.00 0.00 54.97 54.44 1r57 s GLU 35 Cb 0.00 -2.65 -0.02 0.00 0.10 0.00 0.00 34.13 31.56 1r57 s GLU 35 CO 0.00 0.34 -0.26 0.96 0.02 0.00 0.00 175.26 176.32 1r57 s ILE 36 N 0.05 2.04 -0.06 -1.63 -4.36 -0.40 -2.06 121.20 114.78 1r57 s ILE 36 Ca -0.03 -1.22 0.03 0.00 -0.26 0.00 0.00 60.65 59.17 1r57 s ILE 36 Cb -0.14 -1.72 -0.02 0.00 1.25 0.00 0.00 42.46 41.82 1r57 s ILE 36 CO 0.04 0.46 -0.15 0.54 0.24 0.00 0.00 174.94 176.07 1r57 s ASN 37 N -0.90 3.98 -0.47 4.36 4.22 -0.04 -0.81 114.94 125.27 1r57 s ASN 37 Ca 0.10 -0.23 -0.28 0.00 -2.14 0.00 0.00 52.86 50.31 1r57 s ASN 37 Cb -0.10 -0.96 0.01 0.00 1.28 0.00 0.00 41.25 41.48 1r57 s ASN 37 CO 0.00 0.31 1.49 -0.63 -2.04 0.00 0.00 177.10 176.24 1r57 s ILE 38 N -0.54 3.77 0.04 0.54 1.09 -0.00 -1.13 121.20 124.97 1r57 s ILE 38 Ca 0.07 0.73 -0.18 0.00 -1.10 0.00 0.00 60.65 60.17 1r57 s ILE 38 Cb -0.12 -4.20 -0.18 0.00 -1.06 0.00 0.00 42.46 36.91 1r57 s ILE 38 CO 0.01 -0.87 1.22 -0.78 -0.10 0.00 0.00 174.94 174.43 1r57 h ASP 39 N 11.39 0.58 -4.63 3.58 3.58 -1.11 -1.00 116.42 128.81 1r57 h ASP 39 Ca -0.28 -0.64 -0.06 0.00 0.42 0.00 0.00 57.03 56.47 1r57 h ASP 39 Cb 1.11 -0.17 -0.20 0.00 1.72 0.00 0.00 39.33 41.79 1r57 h ASP 39 CO 1.12 1.12 0.14 -2.28 -2.88 0.00 0.00 179.24 176.46 1r57 s HIS 40 N -3.68 -0.68 -0.28 0.28 5.04 -1.09 -4.26 115.29 110.62 1r57 s HIS 40 Ca -0.13 1.37 -0.04 0.00 -1.54 0.00 0.00 55.06 54.72 1r57 s HIS 40 Cb 0.05 0.34 0.10 0.00 0.04 0.00 0.00 32.58 33.11 1r57 s HIS 40 CO 0.82 -0.51 0.12 0.99 -2.34 0.00 0.00 174.74 173.82 1r57 s THR 41 N -0.63 0.01 -0.59 0.89 2.01 -1.26 -0.25 115.64 115.82 1r57 s THR 41 Ca -0.07 -0.78 -0.10 0.00 0.31 0.00 0.00 61.69 61.05 1r57 s THR 41 Cb -0.02 -1.01 0.15 0.00 0.01 0.00 0.00 72.50 71.63 1r57 s THR 41 CO 0.06 -0.70 0.48 -0.83 -0.69 0.00 0.00 174.62 172.95 1r57 s GLY 42 N 2.06 2.28 -0.48 4.40 0.00 0.85 -4.84 107.32 111.59 1r57 s GLY 42 Ca 0.09 -2.85 -0.07 0.00 0.00 0.00 0.00 44.72 41.88 1r57 s GLY 42 CO -0.34 1.16 0.33 0.14 0.00 0.00 0.00 173.10 174.38 1r57 s VAL 43 N 0.86 3.96 0.13 1.40 1.01 -1.26 -0.51 120.40 125.98 1r57 s VAL 43 Ca 0.10 -1.98 -0.18 0.00 0.00 0.00 0.00 61.98 59.92 1r57 s VAL 43 Cb -0.22 -3.63 -0.07 0.00 0.00 0.00 0.00 36.38 32.46 1r57 s VAL 43 CO -0.03 -0.77 0.61 -0.55 0.00 0.00 0.00 175.10 174.37 1r57 s SER 44 N 2.27 7.02 -0.27 3.32 0.15 0.12 -4.95 113.70 121.36 1r57 s SER 44 Ca 0.08 1.27 0.03 0.00 0.70 0.00 0.00 55.95 58.02 1r57 s SER 44 Cb -0.24 -2.36 0.07 0.00 -1.71 0.00 0.00 66.02 61.77 1r57 s SER 44 CO -0.02 0.17 -0.08 -0.62 1.20 0.00 0.00 173.24 173.89 1r57 s ASP 45 N -1.41 4.37 0.00 5.45 2.15 -1.26 -4.52 116.67 121.44 1r57 s ASP 45 Ca 0.35 -1.45 0.07 0.00 0.43 0.00 0.00 52.55 51.95 1r57 s ASP 45 Cb -0.18 -1.48 0.08 0.00 -0.30 0.00 0.00 42.92 41.05 1r57 s ASP 45 CO 0.20 -0.23 0.81 1.21 -0.17 0.00 0.00 175.17 177.00 1r57 n GLU 46 N 4.46 0.59 -0.11 4.34 2.13 -1.26 -4.70 120.64 126.08 1r57 n GLU 46 Ca -0.11 -1.11 -0.15 0.00 0.66 0.00 0.00 57.16 56.45 1r57 n GLU 46 Cb 0.42 -1.14 -0.12 0.00 0.27 0.00 0.00 31.44 30.87 1r57 n GLU 46 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 1r57 n LEU 47 N 0.35 2.28 0.00 4.31 4.77 -1.26 -5.02 117.00 122.43 1r57 n LEU 47 Ca 0.05 -0.10 0.00 0.00 -0.03 0.00 0.00 56.01 55.93 1r57 n LEU 47 Cb 0.22 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 40.77 1r57 n LEU 47 CO 0.05 0.80 0.00 0.61 -1.33 0.00 0.00 177.39 177.52 1r57 n GLY 48 N 2.24 1.40 3.20 -0.72 0.00 -1.26 -4.81 105.19 105.23 1r57 n GLY 48 Ca -0.40 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.45 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 -0.29 0.27 -0.02 0.00 -1.26 -4.89 105.19 99.00 1r57 n GLY 49 Ca 0.00 0.07 0.10 0.00 0.00 0.00 0.00 46.02 46.20 1r57 n GLY 49 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1r57 n GLN 50 N -4.03 1.36 -0.12 1.61 10.64 -1.26 -4.87 117.38 120.71 1r57 n GLN 50 Ca -0.13 -0.54 0.00 0.00 -1.83 0.00 0.00 57.00 54.50 1r57 n GLN 50 Cb 0.60 -1.36 0.00 0.00 -0.86 0.00 0.00 30.24 28.63 1r57 n GLN 50 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1r57 n GLY 51 N 0.97 0.73 0.11 2.61 0.00 -1.26 -5.03 105.19 103.33 1r57 n GLY 51 Ca 0.16 -0.03 -0.16 0.00 0.00 0.00 0.00 46.02 45.99 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 0.00 1.48 0.00 1.61 2.07 -1.97 -2.96 116.25 116.48 1r57 h VAL 52 Ca 0.00 -1.91 -0.03 0.00 0.82 0.00 0.00 66.70 65.58 1r57 h VAL 52 Cb 0.05 2.60 -0.00 0.00 -1.52 0.00 0.00 31.29 32.42 1r57 h VAL 52 CO 0.00 0.54 -0.16 1.23 0.02 0.00 0.00 177.57 179.19 1r57 h GLY 53 N -0.32 0.00 1.35 2.17 0.00 -1.95 -2.20 103.07 102.12 1r57 h GLY 53 Ca -0.04 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.18 1r57 h GLY 53 CO 0.07 0.00 -0.21 0.50 0.00 0.00 0.00 176.54 176.90 1r57 h LYS 54 N 0.00 0.75 -0.29 4.80 1.57 -1.95 -1.71 116.57 119.73 1r57 h LYS 54 Ca -0.00 -0.29 0.00 0.00 -1.87 0.00 0.00 60.65 58.49 1r57 h LYS 54 Cb 0.39 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.64 1r57 h LYS 54 CO 0.02 0.90 0.19 0.87 -0.57 0.00 0.00 179.45 180.86 1r57 h LYS 55 N 0.66 0.39 0.67 3.15 1.57 -1.23 -0.54 116.57 121.24 1r57 h LYS 55 Ca 0.09 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.82 1r57 h LYS 55 Cb 0.71 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.92 1r57 h LYS 55 CO 0.05 0.27 -0.46 -0.07 -0.57 0.00 0.00 179.45 178.67 1r57 h LEU 56 N 0.39 -1.20 -1.70 2.94 3.38 -1.36 -2.82 115.31 114.96 1r57 h LEU 56 Ca 0.11 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1r57 h LEU 56 Cb -0.03 0.36 -0.02 0.00 0.09 0.00 0.00 40.66 41.06 1r57 h LEU 56 CO -0.02 -0.68 0.20 -0.07 0.09 0.00 0.00 178.44 177.96 1r57 h LEU 57 N -1.08 0.35 0.46 1.67 4.07 -1.29 -2.32 115.31 117.18 1r57 h LEU 57 Ca -0.09 -0.01 -0.01 0.00 0.08 0.00 0.00 57.88 57.85 1r57 h LEU 57 Cb 0.88 -0.09 -0.02 0.00 1.08 0.00 0.00 40.66 42.52 1r57 h LEU 57 CO 0.06 0.26 -0.37 0.50 -1.08 0.00 0.00 178.44 177.80 1r57 h LYS 58 N 0.41 -0.80 -0.48 1.13 3.64 -0.95 -0.65 116.57 118.88 1r57 h LYS 58 Ca 0.11 0.05 -0.05 0.00 -1.27 0.00 0.00 60.65 59.50 1r57 h LYS 58 Cb -0.04 0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 31.93 1r57 h LYS 58 CO -0.02 -0.53 0.11 0.00 -2.27 0.00 0.00 179.45 176.73 1r57 h ALA 59 N -0.45 1.30 -0.30 5.00 0.00 -1.21 0.20 119.26 123.81 1r57 h ALA 59 Ca -0.05 -0.19 -0.02 0.00 0.00 0.00 0.00 54.91 54.66 1r57 h ALA 59 Cb 0.71 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1r57 h ALA 59 CO -0.01 0.49 0.12 0.28 0.00 0.00 0.00 179.25 180.14 1r57 h VAL 60 N 0.70 1.17 -0.48 0.00 2.07 -1.26 0.41 116.25 118.86 1r57 h VAL 60 Ca 0.16 -0.52 -0.12 0.00 0.82 0.00 0.00 66.70 67.04 1r57 h VAL 60 Cb 0.27 0.97 -0.02 0.00 -1.52 0.00 0.00 31.29 30.99 1r57 h VAL 60 CO -0.00 0.18 -0.16 0.58 0.02 0.00 0.00 177.57 178.18 1r57 h VAL 61 N 0.33 1.27 -0.44 2.57 2.07 -0.52 0.16 116.25 121.69 1r57 h VAL 61 Ca 0.10 -1.31 0.02 0.00 0.82 0.00 0.00 66.70 66.33 1r57 h VAL 61 Cb 0.17 1.07 -0.03 0.00 -1.52 0.00 0.00 31.29 30.97 1r57 h VAL 61 CO -0.01 0.45 0.26 -0.33 0.02 0.00 0.00 177.57 177.97 1r57 h GLU 62 N 0.83 0.52 -0.12 1.57 5.08 -0.40 0.39 114.58 122.44 1r57 h GLU 62 Ca 0.12 -0.03 -0.09 0.00 -1.00 0.00 0.00 59.36 58.36 1r57 h GLU 62 Cb 0.71 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.83 1r57 h GLU 62 CO 0.05 0.34 -0.33 1.25 -1.00 0.00 0.00 179.01 179.33 1r57 h HIS 63 N 0.53 0.26 -0.42 4.33 2.76 -0.71 0.24 115.15 122.14 1r57 h HIS 63 Ca 0.17 -0.06 -0.10 0.00 -2.20 0.00 0.00 60.37 58.18 1r57 h HIS 63 Cb 0.00 -0.06 -0.01 0.00 1.55 0.00 0.00 27.41 28.89 1r57 h HIS 63 CO -0.07 0.54 -0.14 0.00 -1.30 0.00 0.00 177.93 176.96 1r57 h ALA 64 N 1.46 0.58 -0.22 5.26 0.00 -0.21 -0.95 119.26 125.18 1r57 h ALA 64 Ca 0.03 -0.34 -0.06 0.00 0.00 0.00 0.00 54.91 54.53 1r57 h ALA 64 Cb 0.68 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1r57 h ALA 64 CO 0.05 0.49 -0.14 0.00 0.00 0.00 0.00 179.25 179.66 1r57 h ARG 65 N 0.66 0.37 0.12 0.00 2.47 0.19 0.41 114.38 118.61 1r57 h ARG 65 Ca 0.10 -0.10 -0.01 0.00 -1.26 0.00 0.00 59.98 58.72 1r57 h ARG 65 Cb 0.68 -0.04 0.00 0.00 -1.65 0.00 0.00 29.97 28.96 1r57 h ARG 65 CO 0.05 0.51 -0.06 1.49 0.56 0.00 0.00 179.97 182.52 1r57 h GLU 66 N 0.35 -0.16 -0.26 0.04 4.81 -0.71 -3.28 114.58 115.36 1r57 h GLU 66 Ca 0.07 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.31 1r57 h GLU 66 Cb 0.45 0.04 0.00 0.00 0.63 0.00 0.00 28.75 29.87 1r57 h GLU 66 CO 0.03 0.17 0.00 -1.71 -0.73 0.00 0.00 179.01 176.77 1r57 n ASN 67 N -5.01 2.43 -3.59 1.04 2.85 -0.38 -4.92 115.26 107.68 1r57 n ASN 67 Ca -0.09 -1.84 -0.24 0.00 -0.11 0.00 0.00 54.58 52.30 1r57 n ASN 67 Cb 0.21 -0.17 0.08 0.00 1.24 0.00 0.00 39.78 41.14 1r57 n ASN 67 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 1r57 n ASN 68 N 0.83 -6.12 -4.75 1.20 5.15 0.53 -4.96 115.26 107.13 1r57 n ASN 68 Ca 0.17 -0.55 -0.40 0.00 -0.60 0.00 0.00 54.58 53.21 1r57 n ASN 68 Cb 0.45 -5.04 -0.05 0.00 -0.53 0.00 0.00 39.78 34.60 1r57 n ASN 68 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 1r57 s LEU 69 N -7.26 4.50 -0.23 1.20 1.43 0.11 -4.91 118.68 113.52 1r57 s LEU 69 Ca 0.55 1.52 -0.19 0.00 -1.03 0.00 0.00 54.13 54.98 1r57 s LEU 69 Cb -0.24 -3.26 -0.03 0.00 0.03 0.00 0.00 46.19 42.69 1r57 s LEU 69 CO 0.73 0.08 0.57 -0.54 0.23 0.00 0.00 176.35 177.41 1r57 s LYS 70 N -0.40 4.14 -0.35 1.70 1.02 -0.24 -4.69 119.74 120.92 1r57 s LYS 70 Ca 0.38 0.46 -0.20 0.00 0.02 0.00 0.00 55.97 56.64 1r57 s LYS 70 Cb -0.21 -3.61 0.00 0.00 -0.52 0.00 0.00 37.83 33.49 1r57 s LYS 70 CO 0.24 -0.28 0.59 0.42 -0.92 0.00 0.00 175.35 175.40 1r57 s ILE 71 N 2.07 4.93 0.28 2.17 1.01 -0.42 -1.28 121.20 129.96 1r57 s ILE 71 Ca 0.25 0.50 0.10 0.00 0.00 0.00 0.00 60.65 61.50 1r57 s ILE 71 Cb -0.16 -4.04 -0.05 0.00 0.01 0.00 0.00 42.46 38.23 1r57 s ILE 71 CO 0.09 -0.28 -0.05 0.27 0.00 0.00 0.00 174.94 174.97 1r57 s ILE 72 N 2.60 3.13 -0.03 2.92 -4.36 0.01 0.01 121.20 125.48 1r57 s ILE 72 Ca 0.22 -2.04 0.04 0.00 -0.26 0.00 0.00 60.65 58.61 1r57 s ILE 72 Cb -0.15 -2.70 -0.00 0.00 1.25 0.00 0.00 42.46 40.85 1r57 s ILE 72 CO 0.14 -0.36 -0.14 0.00 0.24 0.00 0.00 174.94 174.82 1r57 s ALA 73 N -2.39 1.22 -0.21 2.27 0.00 -1.26 -0.82 121.76 120.57 1r57 s ALA 73 Ca 0.31 -0.57 -0.18 0.00 0.00 0.00 0.00 51.96 51.52 1r57 s ALA 73 Cb -0.05 -0.38 -0.15 0.00 0.00 0.00 0.00 23.12 22.54 1r57 s ALA 73 CO 0.19 0.25 0.05 0.43 0.00 0.00 0.00 175.76 176.67 1r57 n SER 74 N 3.02 1.87 -4.67 0.00 7.64 -0.39 -4.85 113.62 116.24 1r57 n SER 74 Ca -0.17 0.44 -0.42 0.00 1.01 0.00 0.00 58.87 59.73 1r57 n SER 74 Cb 0.54 -0.92 -0.03 0.00 -1.01 0.00 0.00 64.21 62.79 1r57 n SER 74 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1r57 h SER 76 N 8.74 0.00 0.49 0.00 0.87 -1.94 -0.87 113.55 120.84 1r57 h SER 76 Ca -0.37 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.17 1r57 h SER 76 Cb 1.17 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.12 1r57 h SER 76 CO 0.94 0.09 -0.32 0.15 -0.53 0.00 0.00 176.83 177.17 1r57 h PHE 77 N 0.00 -0.83 -0.19 2.24 3.57 -1.96 -0.07 116.94 119.71 1r57 h PHE 77 Ca -0.00 -0.01 -0.12 0.00 3.53 0.00 0.00 57.97 61.37 1r57 h PHE 77 Cb 0.18 0.30 -0.01 0.00 2.79 0.00 0.00 35.95 39.20 1r57 h PHE 77 CO 0.00 -0.48 -0.41 0.00 -2.23 0.00 0.00 178.31 175.19 1r57 h ALA 78 N -0.33 0.96 -0.44 2.41 0.00 -1.79 -2.51 119.26 117.55 1r57 h ALA 78 Ca -0.06 -0.43 -0.04 0.00 0.00 0.00 0.00 54.91 54.39 1r57 h ALA 78 Cb 0.64 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 1r57 h ALA 78 CO 0.05 0.62 0.11 -0.22 0.00 0.00 0.00 179.25 179.81 1r57 h LYS 79 N 0.35 0.66 -0.23 0.00 3.64 -1.02 -0.13 116.57 119.85 1r57 h LYS 79 Ca 0.03 -0.12 -0.12 0.00 -1.27 0.00 0.00 60.65 59.17 1r57 h LYS 79 Cb 0.87 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.57 1r57 h LYS 79 CO 0.07 0.60 -0.37 0.45 -2.27 0.00 0.00 179.45 177.93 1r57 h HIS 80 N 0.64 0.60 -0.21 1.91 3.86 -0.70 -2.53 115.15 118.72 1r57 h HIS 80 Ca 0.15 -0.16 -0.05 0.00 -1.16 0.00 0.00 60.37 59.14 1r57 h HIS 80 Cb 0.24 -0.13 -0.01 0.00 1.06 0.00 0.00 27.41 28.57 1r57 h HIS 80 CO 0.01 0.81 -0.07 0.52 0.86 0.00 0.00 177.93 180.06 1r57 h MET 81 N 0.43 0.42 -0.06 2.45 2.86 -0.81 0.76 114.93 120.99 1r57 h MET 81 Ca 0.04 -0.17 -0.05 0.00 -2.06 0.00 0.00 59.70 57.46 1r57 h MET 81 Cb 0.85 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 32.48 1r57 h MET 81 CO 0.07 0.68 -0.20 -0.07 1.06 0.00 0.00 176.91 178.45 1r57 h LEU 82 N 0.14 0.09 0.02 1.22 3.38 -1.07 -2.77 115.31 116.31 1r57 h LEU 82 Ca 0.05 -0.02 -0.27 0.00 0.09 0.00 0.00 57.88 57.74 1r57 h LEU 82 Cb 0.54 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.23 1r57 h LEU 82 CO 0.02 0.29 -1.43 -0.08 0.09 0.00 0.00 178.44 177.33 1r57 h GLU 83 N 0.09 0.04 -0.04 1.13 4.22 -1.33 -3.18 114.58 115.52 1r57 h GLU 83 Ca 0.02 -0.07 -0.00 0.00 0.08 0.00 0.00 59.36 59.38 1r57 h GLU 83 Cb 0.40 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.68 1r57 h GLU 83 CO 0.03 0.79 0.01 -0.22 -2.18 0.00 0.00 179.01 177.43 1r57 h LYS 84 N 0.01 0.07 -6.25 1.92 3.64 -0.55 -3.44 116.57 111.97 1r57 h LYS 84 Ca -0.18 -0.02 -0.60 0.00 -1.27 0.00 0.00 60.65 58.58 1r57 h LYS 84 Cb 1.93 -0.01 -0.09 0.00 -0.41 0.00 0.00 32.23 33.65 1r57 h LYS 84 CO 0.11 0.29 -0.61 -1.83 -2.27 0.00 0.00 179.45 175.14 1r57 s GLU 85 N -5.22 2.72 0.00 1.90 -1.05 -1.20 -5.01 118.70 110.83 1r57 s GLU 85 Ca -0.14 -0.90 0.30 0.00 -0.15 0.00 0.00 54.97 54.08 1r57 s GLU 85 Cb 0.04 -2.57 1.39 0.00 -0.44 0.00 0.00 34.13 32.55 1r57 s GLU 85 CO 0.68 0.50 2.00 -0.25 0.95 0.00 0.00 175.26 179.13 1r57 n ASP 86 N -0.02 0.00 0.06 0.83 9.92 -1.26 -3.73 116.55 122.35 1r57 n ASP 86 Ca -0.09 0.16 -0.13 0.00 -0.53 0.00 0.00 54.79 54.20 1r57 n ASP 86 Cb 0.54 -0.39 -0.09 0.00 -0.64 0.00 0.00 41.12 40.55 1r57 n ASP 86 CO 0.00 0.00 0.00 0.77 0.13 0.00 0.00 177.20 178.10 1r57 h SER 87 N 0.00 -0.14 0.30 -2.24 4.64 -1.95 -3.24 113.55 110.92 1r57 h SER 87 Ca 0.00 -0.28 0.00 0.00 -0.47 0.00 0.00 61.79 61.04 1r57 h SER 87 Cb 0.39 0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.51 1r57 h SER 87 CO 0.00 0.21 -0.48 -1.22 -0.87 0.00 0.00 176.83 174.48 1r57 n TYR 88 N -5.01 0.00 0.38 4.77 4.01 -1.25 -4.02 117.16 116.04 1r57 n TYR 88 Ca -0.09 0.00 0.13 0.00 -0.16 0.00 0.00 57.90 57.79 1r57 n TYR 88 Cb 0.22 -0.15 0.53 0.00 -0.31 0.00 0.00 39.34 39.63 1r57 n TYR 88 CO 0.00 0.00 0.00 0.37 -0.46 0.00 0.00 176.86 176.77 1r57 h GLN 89 N 0.63 0.00 0.25 -0.72 4.15 -1.57 -3.21 115.11 114.65 1r57 h GLN 89 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1r57 h GLN 89 Cb 0.52 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.19 1r57 h GLN 89 CO 0.00 0.00 -0.28 0.22 -1.93 0.00 0.00 178.83 176.84 1r57 h ASP 90 N 0.00 -0.77 -0.60 -0.69 1.82 -1.71 -2.73 116.42 111.75 1r57 h ASP 90 Ca 0.00 0.07 0.00 0.00 -0.39 0.00 0.00 57.03 56.71 1r57 h ASP 90 Cb 0.42 0.27 0.00 0.00 0.68 0.00 0.00 39.33 40.70 1r57 h ASP 90 CO 0.00 -0.40 0.00 1.33 -1.61 0.00 0.00 179.24 178.56 1r57 n VAL 91 N -5.40 1.63 -2.91 2.25 0.24 -1.24 -4.94 118.33 107.95 1r57 n VAL 91 Ca -0.08 -1.19 -0.41 0.00 -2.04 0.00 0.00 64.34 60.61 1r57 n VAL 91 Cb 0.31 0.21 -0.04 0.00 -1.47 0.00 0.00 33.84 32.85 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 -1.67 3.52 -0.56 6.34 5.04 -1.03 -1.29 117.35 127.70 1r57 s TYR 92 Ca 0.47 1.34 -0.11 0.00 -2.44 0.00 0.00 57.07 56.32 1r57 s TYR 92 Cb 0.29 -2.96 0.14 0.00 0.35 0.00 0.00 41.96 39.79 1r57 s TYR 92 CO 0.24 -0.07 0.47 -0.51 -1.34 0.00 0.00 175.55 174.33 1r57 s LEU 93 N 1.43 5.97 -0.13 6.97 1.43 0.10 -4.82 118.68 129.63 1r57 s LEU 93 Ca 0.41 -2.10 -0.06 0.00 -1.03 0.00 0.00 54.13 51.34 1r57 s LEU 93 Cb -0.18 -2.08 -0.06 0.00 0.03 0.00 0.00 46.19 43.90 1r57 s LEU 93 CO 0.17 -0.69 -0.17 0.61 0.23 0.00 0.00 176.35 176.51 1r57 n GLY 94 N 4.72 -0.21 3.39 -3.19 0.00 -1.26 -4.63 105.19 104.00 1r57 n GLY 94 Ca -0.05 -0.06 -0.20 0.00 0.00 0.00 0.00 46.02 45.71 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 -6.69 2.30 0.00 0.99 1.02 -1.26 -5.16 118.68 109.88 1r57 s LEU 95 Ca -0.18 -1.24 0.00 0.00 0.02 0.00 0.00 54.13 52.73 1r57 s LEU 95 Cb 0.07 -0.43 0.00 0.00 0.02 0.00 0.00 46.19 45.85 1r57 s LEU 95 CO 0.23 -0.47 0.00 1.21 0.02 0.00 0.00 176.35 177.34 1r57 n GLU 96 N -0.53 2.58 -1.71 1.70 0.00 -1.26 -4.96 120.64 116.45 1r57 n GLU 96 Ca -0.05 0.00 -0.25 0.00 0.00 0.00 0.00 57.16 56.86 1r57 n GLU 96 Cb 0.64 0.00 -0.05 0.00 0.00 0.00 0.00 31.44 32.03 1r57 n GLU 96 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.13 175.55 1r57 s HIS 97 N 1.45 1.31 0.33 4.31 5.04 -1.26 -4.79 115.29 121.69 1r57 s HIS 97 Ca 0.00 1.48 0.24 0.00 -1.54 0.00 0.00 55.06 55.24 1r57 s HIS 97 Cb 0.00 -3.67 1.17 0.00 0.04 0.00 0.00 32.58 30.12 1r57 s HIS 97 CO 0.00 -1.95 1.96 1.25 -2.34 0.00 0.00 174.74 173.66 1r57 h HIS 98 N 14.58 0.00 -2.36 3.88 2.76 -2.04 -3.38 115.15 128.59 1r57 h HIS 98 Ca -0.08 0.00 -0.53 0.00 -2.20 0.00 0.00 60.37 57.56 1r57 h HIS 98 Cb 1.09 0.00 -0.06 0.00 1.55 0.00 0.00 27.41 30.00 1r57 h HIS 98 CO 1.10 0.20 1.19 -1.58 -1.30 0.00 0.00 177.93 177.54 1r57 s HIS 99 N -4.05 2.04 0.67 5.26 5.65 -1.26 -4.98 115.29 118.62 1r57 s HIS 99 Ca -0.02 0.43 -0.15 0.00 0.25 0.00 0.00 55.06 55.57 1r57 s HIS 99 Cb 0.13 -4.35 0.01 0.00 -1.18 0.00 0.00 32.58 27.19 1r57 s HIS 99 CO 0.63 -2.16 1.14 -1.01 -0.65 0.00 0.00 174.74 172.68 1r57 s HIS 100 N 7.10 2.43 -0.16 3.88 0.09 -1.26 -4.50 115.29 122.87 1r57 s HIS 100 Ca 0.53 1.57 -0.03 0.00 -0.00 0.00 0.00 55.06 57.13 1r57 s HIS 100 Cb -0.11 -3.28 0.01 0.00 -0.00 0.00 0.00 32.58 29.21 1r57 s HIS 100 CO 0.21 -1.98 0.07 1.58 -0.00 0.00 0.00 174.74 174.61 1r57 n HIS 101 N -2.43 -2.57 -0.83 1.40 -0.00 -1.26 -5.24 115.22 104.29 1r57 n HIS 101 Ca 0.11 1.31 0.00 0.00 -0.00 0.00 0.00 57.72 59.14 1r57 n HIS 101 Cb 0.51 -3.01 0.00 0.00 -0.00 0.00 0.00 29.99 27.49 1r57 n HIS 101 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95