#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 0.31 -0.12 6.12 0.15 -1.26 -5.02 113.70 113.88 1r57 s SER 2 Ca 0.00 -1.00 0.11 0.00 0.70 0.00 0.00 55.95 55.76 1r57 s SER 2 Cb 0.00 0.29 0.52 0.00 -1.71 0.00 0.00 66.02 65.12 1r57 s SER 2 CO 0.00 -0.70 1.35 0.59 1.20 0.00 0.00 173.24 175.67 1r57 n ASN 3 N -0.03 3.81 -2.03 5.45 4.13 -1.26 -3.88 115.26 121.45 1r57 n ASN 3 Ca -0.10 -2.47 -0.09 0.00 1.68 0.00 0.00 54.58 53.60 1r57 n ASN 3 Cb 0.62 -0.55 0.06 0.00 -1.54 0.00 0.00 39.78 38.37 1r57 n ASN 3 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 1r57 n LEU 4 N 0.55 3.04 -4.95 3.41 4.77 -1.26 -2.91 117.00 119.66 1r57 n LEU 4 Ca 0.18 -3.74 -0.24 0.00 -0.03 0.00 0.00 56.01 52.18 1r57 n LEU 4 Cb 0.77 -0.05 -0.02 0.00 -2.33 0.00 0.00 43.42 41.78 1r57 n LEU 4 CO 0.19 1.47 -0.01 -1.61 -1.33 0.00 0.00 177.39 176.10 1r57 s GLU 5 N -3.20 3.47 -0.36 3.23 2.02 -1.25 -4.87 118.70 117.73 1r57 s GLU 5 Ca 0.39 -0.54 -0.24 0.00 0.02 0.00 0.00 54.97 54.60 1r57 s GLU 5 Cb 0.37 -2.86 0.01 0.00 0.10 0.00 0.00 34.13 31.75 1r57 s GLU 5 CO -0.03 0.41 0.82 0.42 0.02 0.00 0.00 175.26 176.90 1r57 s ILE 6 N -1.93 4.70 0.09 -1.63 1.01 -1.26 -3.81 121.20 118.36 1r57 s ILE 6 Ca 0.36 1.01 -0.03 0.00 0.00 0.00 0.00 60.65 61.99 1r57 s ILE 6 Cb -0.10 -4.23 -0.05 0.00 0.01 0.00 0.00 42.46 38.09 1r57 s ILE 6 CO 0.30 -0.44 0.29 -0.54 0.00 0.00 0.00 174.94 174.56 1r57 s LYS 7 N 3.18 3.54 -0.14 2.79 1.02 -0.11 -4.96 119.74 125.07 1r57 s LYS 7 Ca 0.33 -0.22 -0.01 0.00 0.02 0.00 0.00 55.97 56.09 1r57 s LYS 7 Cb -0.13 -2.96 -0.02 0.00 -0.52 0.00 0.00 37.83 34.20 1r57 s LYS 7 CO 0.17 0.56 -0.11 -0.65 -0.92 0.00 0.00 175.35 174.39 1r57 s GLN 8 N -2.43 3.44 0.13 1.68 1.11 -1.26 -1.60 119.66 120.74 1r57 s GLN 8 Ca 0.36 -0.65 0.02 0.00 0.01 0.00 0.00 55.36 55.10 1r57 s GLN 8 Cb -0.13 -2.70 -0.01 0.00 -1.01 0.00 0.00 33.01 29.16 1r57 s GLN 8 CO 0.24 0.20 0.06 0.41 0.01 0.00 0.00 175.29 176.21 1r57 n GLY 9 N 3.58 3.78 3.55 3.09 0.00 0.24 -5.02 105.19 114.42 1r57 n GLY 9 Ca -0.18 -1.94 -0.39 0.00 0.00 0.00 0.00 46.02 43.51 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 -2.51 2.73 0.00 1.61 2.02 -1.26 -2.76 118.70 118.53 1r57 s GLU 10 Ca 0.08 0.62 0.00 0.00 0.02 0.00 0.00 54.97 55.69 1r57 s GLU 10 Cb 0.00 -4.35 0.00 0.00 0.10 0.00 0.00 34.13 29.88 1r57 s GLU 10 CO 0.06 -2.61 0.00 0.09 0.02 0.00 0.00 175.26 172.82 1r57 n ASN 11 N 12.27 -4.08 -3.92 -0.19 5.03 -1.26 -4.99 115.26 118.12 1r57 n ASN 11 Ca 0.19 0.00 -0.12 0.00 0.87 0.00 0.00 54.58 55.53 1r57 n ASN 11 Cb 0.51 -1.59 -0.13 0.00 -1.02 0.00 0.00 39.78 37.55 1r57 n ASN 11 CO 0.00 0.00 0.00 -1.59 -1.83 0.00 0.00 177.26 173.84 1r57 s LYS 12 N -0.73 0.15 -0.16 3.52 0.00 -1.11 -0.18 119.74 121.23 1r57 s LYS 12 Ca 0.00 -0.22 -0.02 0.00 0.00 0.00 0.00 55.97 55.73 1r57 s LYS 12 Cb 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 37.83 37.79 1r57 s LYS 12 CO 0.00 -0.00 -0.08 -0.06 0.00 0.00 0.00 175.35 175.21 1r57 s PHE 13 N -0.48 2.91 -0.04 1.78 0.08 -0.36 -0.59 117.98 121.28 1r57 s PHE 13 Ca -0.05 -0.64 0.02 0.00 0.12 0.00 0.00 56.93 56.38 1r57 s PHE 13 Cb -0.03 -1.95 0.01 0.00 -0.57 0.00 0.00 43.02 40.48 1r57 s PHE 13 CO -0.00 -0.26 -0.09 1.52 -0.10 0.00 0.00 175.22 176.28 1r57 s TYR 14 N 0.67 1.05 -0.17 0.36 1.13 -0.63 -0.66 117.35 119.10 1r57 s TYR 14 Ca -0.04 -0.29 -0.03 0.00 -1.41 0.00 0.00 57.07 55.30 1r57 s TYR 14 Cb -0.15 -0.77 -0.02 0.00 -1.10 0.00 0.00 41.96 39.93 1r57 s TYR 14 CO 0.02 -0.14 -0.07 0.42 -2.51 0.00 0.00 175.55 173.27 1r57 s ILE 15 N 0.36 3.50 0.00 -3.49 1.01 0.32 -0.93 121.20 121.97 1r57 s ILE 15 Ca -0.06 -0.48 0.00 0.00 0.00 0.00 0.00 60.65 60.10 1r57 s ILE 15 Cb -0.11 -2.54 0.00 0.00 0.01 0.00 0.00 42.46 39.83 1r57 s ILE 15 CO 0.01 0.48 0.00 0.61 0.00 0.00 0.00 174.94 176.04 1r57 n GLY 16 N 3.89 -0.10 0.29 6.18 0.00 -1.25 -0.58 105.19 113.62 1r57 n GLY 16 Ca -0.18 -1.03 -0.05 0.00 0.00 0.00 0.00 46.02 44.76 1r57 n GLY 16 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1r57 h ASP 17 N 0.00 0.79 -5.41 1.61 5.19 -1.40 -3.41 116.42 113.78 1r57 h ASP 17 Ca 0.00 -0.19 -0.15 0.00 -0.62 0.00 0.00 57.03 56.07 1r57 h ASP 17 Cb 0.00 -0.21 -0.12 0.00 0.18 0.00 0.00 39.33 39.18 1r57 h ASP 17 CO 0.00 0.84 -0.35 -0.62 -3.12 0.00 0.00 179.24 175.99 1r57 s ASP 18 N -6.63 0.05 0.31 6.45 -1.08 -1.26 -4.95 116.67 109.57 1r57 s ASP 18 Ca -0.10 -1.16 0.00 0.00 -0.52 0.00 0.00 52.55 50.78 1r57 s ASP 18 Cb 0.15 0.49 0.50 0.00 -1.46 0.00 0.00 42.92 42.60 1r57 s ASP 18 CO 0.81 -1.00 1.92 -0.33 0.52 0.00 0.00 175.17 177.09 1r57 h GLU 19 N 2.42 0.85 -0.05 4.34 3.07 -1.99 -1.93 114.58 121.29 1r57 h GLU 19 Ca -0.31 -0.11 -0.22 0.00 -0.50 0.00 0.00 59.36 58.22 1r57 h GLU 19 Cb 1.25 -0.16 0.01 0.00 -0.84 0.00 0.00 28.75 29.00 1r57 h GLU 19 CO 0.44 0.66 -0.87 -0.97 -1.40 0.00 0.00 179.01 176.86 1r57 h ASN 20 N 0.85 0.67 -0.52 1.42 -1.24 -1.99 -3.27 115.58 111.48 1r57 h ASN 20 Ca 0.21 -0.49 -0.33 0.00 0.71 0.00 0.00 56.30 56.40 1r57 h ASN 20 Cb 0.09 -0.20 -0.15 0.00 0.73 0.00 0.00 38.32 38.79 1r57 h ASN 20 CO -0.03 1.27 0.43 0.59 -1.29 0.00 0.00 177.43 178.40 1r57 n ASN 21 N -3.82 5.80 -4.58 1.15 4.13 -0.77 -4.89 115.26 112.28 1r57 n ASN 21 Ca -0.07 -3.06 -0.41 0.00 1.68 0.00 0.00 54.58 52.72 1r57 n ASN 21 Cb 0.79 -0.96 -0.03 0.00 -1.54 0.00 0.00 39.78 38.05 1r57 n ASN 21 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1r57 s ALA 22 N -1.93 2.55 0.26 5.41 0.00 -0.92 -2.91 121.76 124.23 1r57 s ALA 22 Ca 0.33 -0.23 0.07 0.00 0.00 0.00 0.00 51.96 52.13 1r57 s ALA 22 Cb 0.26 -4.15 0.31 0.00 0.00 0.00 0.00 23.12 19.55 1r57 s ALA 22 CO 0.01 -3.21 1.59 -0.07 0.00 0.00 0.00 175.76 174.08 1r57 h LEU 23 N 14.82 0.13 -6.99 0.00 3.38 -1.16 -3.43 115.31 122.06 1r57 h LEU 23 Ca -0.29 -0.08 -0.13 0.00 0.09 0.00 0.00 57.88 57.47 1r57 h LEU 23 Cb 1.16 -0.04 -0.29 0.00 0.09 0.00 0.00 40.66 41.58 1r57 h LEU 23 CO 1.13 0.71 -0.43 0.00 0.09 0.00 0.00 178.44 179.94 1r57 s ALA 24 N -3.69 -1.02 -0.02 1.53 0.00 -0.94 -0.55 121.76 117.06 1r57 s ALA 24 Ca -0.03 1.25 0.07 0.00 0.00 0.00 0.00 51.96 53.25 1r57 s ALA 24 Cb 0.12 -1.34 -0.02 0.00 0.00 0.00 0.00 23.12 21.88 1r57 s ALA 24 CO 0.78 -0.85 -0.22 -1.83 0.00 0.00 0.00 175.76 173.64 1r57 s GLU 25 N 2.56 1.86 -0.12 0.00 1.03 -0.96 -0.53 118.70 122.54 1r57 s GLU 25 Ca 0.02 -0.79 0.01 0.00 0.03 0.00 0.00 54.97 54.24 1r57 s GLU 25 Cb -0.13 -1.76 0.02 0.00 -0.80 0.00 0.00 34.13 31.46 1r57 s GLU 25 CO -0.13 0.46 -0.14 -1.50 -1.33 0.00 0.00 175.26 172.62 1r57 s ILE 26 N -0.46 1.44 -0.11 1.83 2.07 0.16 -1.33 121.20 124.80 1r57 s ILE 26 Ca 0.07 -0.59 -0.04 0.00 -1.41 0.00 0.00 60.65 58.68 1r57 s ILE 26 Cb -0.09 -1.34 -0.04 0.00 0.13 0.00 0.00 42.46 41.12 1r57 s ILE 26 CO -0.00 0.43 0.03 0.42 -1.91 0.00 0.00 174.94 173.91 1r57 s THR 27 N 1.18 4.57 -0.09 4.00 -4.23 -0.31 -1.23 115.64 119.53 1r57 s THR 27 Ca -0.03 -0.14 -0.07 0.00 -1.18 0.00 0.00 61.69 60.27 1r57 s THR 27 Cb -0.14 -2.96 0.03 0.00 1.34 0.00 0.00 72.50 70.77 1r57 s THR 27 CO -0.04 0.58 0.23 -0.72 -0.54 0.00 0.00 174.62 174.13 1r57 s TYR 28 N -0.68 -0.26 0.01 3.99 1.13 0.74 -0.77 117.35 121.51 1r57 s TYR 28 Ca 0.11 0.64 0.00 0.00 -1.41 0.00 0.00 57.07 56.42 1r57 s TYR 28 Cb -0.12 0.07 -0.01 0.00 -1.10 0.00 0.00 41.96 40.81 1r57 s TYR 28 CO 0.02 -0.14 -0.02 0.50 -2.51 0.00 0.00 175.55 173.40 1r57 s ARG 29 N 0.38 0.20 -0.32 -3.49 3.52 -0.62 -4.60 118.95 114.02 1r57 s ARG 29 Ca -0.02 -0.33 -0.28 0.00 -0.13 0.00 0.00 55.73 54.97 1r57 s ARG 29 Cb -0.04 -0.01 -0.02 0.00 -1.56 0.00 0.00 34.95 33.33 1r57 s ARG 29 CO -0.02 -0.01 1.77 -0.06 -0.81 0.00 0.00 175.30 176.17 1r57 s PHE 30 N -0.73 1.86 -0.09 5.12 0.40 -1.26 -0.47 117.98 122.80 1r57 s PHE 30 Ca -0.07 0.61 0.15 0.00 -0.60 0.00 0.00 56.93 57.02 1r57 s PHE 30 Cb -0.05 -4.14 -0.19 0.00 0.51 0.00 0.00 43.02 39.16 1r57 s PHE 30 CO -0.00 -2.92 0.69 1.33 0.70 0.00 0.00 175.22 175.02 1r57 n VAL 31 N 7.35 1.35 -3.18 -0.44 0.24 0.42 -4.80 118.33 119.26 1r57 n VAL 31 Ca 0.22 -0.74 0.02 0.00 -2.04 0.00 0.00 64.34 61.81 1r57 n VAL 31 Cb 0.47 -0.82 -0.01 0.00 -1.47 0.00 0.00 33.84 32.01 1r57 n VAL 31 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1r57 s ASP 32 N -5.85 -1.57 0.00 -1.34 2.15 -1.18 -5.01 116.67 103.87 1r57 s ASP 32 Ca -0.04 -0.33 0.00 0.00 0.43 0.00 0.00 52.55 52.61 1r57 s ASP 32 Cb 0.08 1.98 0.00 0.00 -0.30 0.00 0.00 42.92 44.69 1r57 s ASP 32 CO 0.82 -0.23 0.00 -3.20 -0.17 0.00 0.00 175.17 172.39 1r57 n ASN 33 N 4.87 0.00 -0.00 -0.34 5.15 -1.26 -0.91 115.26 122.77 1r57 n ASN 33 Ca 0.08 0.00 0.08 0.00 -0.60 0.00 0.00 54.58 54.14 1r57 n ASN 33 Cb 0.56 0.00 -0.11 0.00 -0.53 0.00 0.00 39.78 39.70 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 1.53 0.92 -4.64 1.20 4.13 -1.26 -4.92 115.26 112.22 1r57 n ASN 34 Ca 0.00 -0.50 -0.43 0.00 1.68 0.00 0.00 54.58 55.33 1r57 n ASN 34 Cb 0.00 1.34 -0.02 0.00 -1.54 0.00 0.00 39.78 39.56 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 -2.84 4.09 -0.22 3.52 2.02 -0.09 -0.19 118.70 124.99 1r57 s GLU 35 Ca 0.01 1.05 -0.05 0.00 0.02 0.00 0.00 54.97 56.00 1r57 s GLU 35 Cb 0.12 -3.72 -0.02 0.00 0.10 0.00 0.00 34.13 30.61 1r57 s GLU 35 CO 0.69 -0.82 0.00 0.96 0.02 0.00 0.00 175.26 176.11 1r57 s ILE 36 N 3.47 3.81 -0.26 -1.63 -4.36 0.06 -0.44 121.20 121.85 1r57 s ILE 36 Ca 0.43 -0.35 -0.16 0.00 -0.26 0.00 0.00 60.65 60.31 1r57 s ILE 36 Cb -0.13 -2.75 -0.03 0.00 1.25 0.00 0.00 42.46 40.80 1r57 s ILE 36 CO 0.13 0.40 0.44 0.21 0.24 0.00 0.00 174.94 176.36 1r57 s ASN 37 N 1.34 6.35 -0.55 4.36 3.04 0.38 -1.82 114.94 128.04 1r57 s ASN 37 Ca 0.04 0.41 -0.28 0.00 0.04 0.00 0.00 52.86 53.07 1r57 s ASN 37 Cb -0.15 -2.24 0.03 0.00 -1.54 0.00 0.00 41.25 37.35 1r57 s ASN 37 CO 0.00 -0.22 1.17 -0.63 -3.04 0.00 0.00 177.10 174.39 1r57 s ILE 38 N 2.11 4.07 -0.05 -5.21 1.09 -0.21 -1.59 121.20 121.41 1r57 s ILE 38 Ca 0.18 0.98 -0.10 0.00 -1.10 0.00 0.00 60.65 60.61 1r57 s ILE 38 Cb -0.16 -4.69 -0.05 0.00 -1.06 0.00 0.00 42.46 36.50 1r57 s ILE 38 CO 0.09 -1.25 0.42 -0.78 -0.10 0.00 0.00 174.94 173.33 1r57 h ASP 39 N 9.45 -0.29 -4.33 3.58 3.58 -1.28 -1.60 116.42 125.54 1r57 h ASP 39 Ca -0.24 0.01 -0.17 0.00 0.42 0.00 0.00 57.03 57.05 1r57 h ASP 39 Cb 1.06 0.08 -0.24 0.00 1.72 0.00 0.00 39.33 41.95 1r57 h ASP 39 CO 1.17 0.12 -0.52 -1.38 -2.88 0.00 0.00 179.24 175.75 1r57 s HIS 40 N -2.67 -0.07 -0.30 0.28 -3.43 -1.26 -3.53 115.29 104.32 1r57 s HIS 40 Ca -0.05 0.15 -0.02 0.00 -0.80 0.00 0.00 55.06 54.34 1r57 s HIS 40 Cb 0.01 0.01 0.10 0.00 -1.43 0.00 0.00 32.58 31.26 1r57 s HIS 40 CO 0.15 -0.17 0.10 0.99 -2.00 0.00 0.00 174.74 173.81 1r57 s THR 41 N -0.59 0.55 -0.36 -5.38 2.01 -1.26 -1.17 115.64 109.45 1r57 s THR 41 Ca -0.07 -1.13 -0.14 0.00 0.31 0.00 0.00 61.69 60.66 1r57 s THR 41 Cb -0.04 -1.40 -0.01 0.00 0.01 0.00 0.00 72.50 71.06 1r57 s THR 41 CO 0.01 -0.66 0.26 -0.83 -0.69 0.00 0.00 174.62 172.71 1r57 s GLY 42 N 1.79 1.97 -0.32 4.40 0.00 -0.44 -4.68 107.32 110.04 1r57 s GLY 42 Ca 0.09 -1.46 -0.05 0.00 0.00 0.00 0.00 44.72 43.31 1r57 s GLY 42 CO -0.28 0.82 0.07 0.14 0.00 0.00 0.00 173.10 173.85 1r57 s VAL 43 N 1.73 3.48 -0.02 1.40 1.01 -1.26 -2.27 120.40 124.47 1r57 s VAL 43 Ca 0.06 -1.23 -0.30 0.00 0.00 0.00 0.00 61.98 60.51 1r57 s VAL 43 Cb -0.18 -2.98 -0.06 0.00 0.00 0.00 0.00 36.38 33.16 1r57 s VAL 43 CO 0.10 -0.15 1.54 -0.44 0.00 0.00 0.00 175.10 176.15 1r57 s SER 44 N 1.35 6.73 -0.91 3.32 0.01 0.29 -4.94 113.70 119.55 1r57 s SER 44 Ca -0.03 2.21 -0.17 0.00 1.31 0.00 0.00 55.95 59.27 1r57 s SER 44 Cb -0.20 -2.55 0.17 0.00 0.21 0.00 0.00 66.02 63.65 1r57 s SER 44 CO 0.01 -0.84 1.01 1.51 0.41 0.00 0.00 173.24 175.35 1r57 s ASP 45 N 2.57 6.71 -0.04 2.44 -4.77 -1.26 -4.74 116.67 117.57 1r57 s ASP 45 Ca 0.69 -2.33 -0.09 0.00 -3.30 0.00 0.00 52.55 47.52 1r57 s ASP 45 Cb -0.33 -2.33 -0.03 0.00 -1.09 0.00 0.00 42.92 39.14 1r57 s ASP 45 CO 0.28 -0.87 -0.17 -1.84 0.70 0.00 0.00 175.17 173.27 1r57 n GLU 46 N 5.55 0.25 0.16 2.11 0.28 -1.26 -4.86 120.64 122.87 1r57 n GLU 46 Ca 0.21 0.10 -0.07 0.00 -0.16 0.00 0.00 57.16 57.24 1r57 n GLU 46 Cb 0.48 -0.93 -0.03 0.00 1.43 0.00 0.00 31.44 32.39 1r57 n GLU 46 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 177.13 176.90 1r57 h LEU 47 N -0.48 -0.38 0.00 -1.84 4.07 -2.03 -3.51 115.31 111.14 1r57 h LEU 47 Ca 0.00 0.01 0.00 0.00 0.08 0.00 0.00 57.88 57.97 1r57 h LEU 47 Cb 0.48 0.10 0.00 0.00 1.08 0.00 0.00 40.66 42.32 1r57 h LEU 47 CO 0.00 -0.07 0.00 0.61 -1.08 0.00 0.00 178.44 177.90 1r57 n GLY 48 N 0.35 -0.26 3.44 0.83 0.00 -1.26 -5.01 105.19 103.29 1r57 n GLY 48 Ca -0.06 -0.62 -0.43 0.00 0.00 0.00 0.00 46.02 44.91 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 2.92 3.94 -0.02 0.00 -1.26 -4.95 105.19 105.82 1r57 n GLY 49 Ca 0.00 -1.52 -0.27 0.00 0.00 0.00 0.00 46.02 44.23 1r57 n GLY 49 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1r57 s GLN 50 N 3.90 3.47 0.00 1.61 -2.07 -1.26 -4.99 119.66 120.32 1r57 s GLN 50 Ca 0.52 -0.50 0.00 0.00 -1.82 0.00 0.00 55.36 53.56 1r57 s GLN 50 Cb 0.05 -2.92 0.00 0.00 -1.09 0.00 0.00 33.01 29.05 1r57 s GLN 50 CO 0.05 0.48 1.14 0.41 -1.32 0.00 0.00 175.29 176.04 1r57 n GLY 51 N -0.57 2.00 0.10 2.60 0.00 -1.26 -3.97 105.19 104.09 1r57 n GLY 51 Ca -0.06 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.81 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 0.25 1.47 0.00 1.61 2.07 -1.97 -3.11 116.25 116.57 1r57 h VAL 52 Ca 0.00 -1.72 -0.08 0.00 0.82 0.00 0.00 66.70 65.72 1r57 h VAL 52 Cb 0.95 2.48 -0.01 0.00 -1.52 0.00 0.00 31.29 33.19 1r57 h VAL 52 CO 0.00 0.48 -0.37 1.23 0.02 0.00 0.00 177.57 178.93 1r57 h GLY 53 N -0.36 0.00 1.44 2.17 0.00 -1.99 -2.80 103.07 101.53 1r57 h GLY 53 Ca -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 47.25 1r57 h GLY 53 CO 0.05 0.00 0.00 1.70 0.00 0.00 0.00 176.54 178.29 1r57 h LYS 54 N 0.00 0.69 -0.18 4.80 1.63 -1.82 -0.32 116.57 121.38 1r57 h LYS 54 Ca -0.00 -0.17 -0.18 0.00 -0.85 0.00 0.00 60.65 59.44 1r57 h LYS 54 Cb 0.71 -0.09 -0.00 0.00 -0.60 0.00 0.00 32.23 32.25 1r57 h LYS 54 CO 0.05 0.71 -0.63 0.87 -3.45 0.00 0.00 179.45 177.00 1r57 h LYS 55 N 0.65 0.63 -0.28 1.90 1.57 -1.43 -1.27 116.57 118.34 1r57 h LYS 55 Ca 0.13 -0.44 -0.00 0.00 -1.87 0.00 0.00 60.65 58.47 1r57 h LYS 55 Cb 0.41 0.07 -0.01 0.00 0.08 0.00 0.00 32.23 32.77 1r57 h LYS 55 CO 0.02 1.06 0.16 -0.07 -0.57 0.00 0.00 179.45 180.04 1r57 h LEU 56 N 0.46 0.35 -0.40 2.94 3.38 -1.21 -0.58 115.31 120.25 1r57 h LEU 56 Ca -0.01 -0.08 0.01 0.00 0.09 0.00 0.00 57.88 57.89 1r57 h LEU 56 Cb 1.21 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.85 1r57 h LEU 56 CO 0.12 0.33 0.26 -0.07 0.09 0.00 0.00 178.44 179.17 1r57 h LEU 57 N 0.34 0.44 -1.08 1.67 4.07 -1.00 -2.07 115.31 117.68 1r57 h LEU 57 Ca 0.10 -0.01 0.02 0.00 0.08 0.00 0.00 57.88 58.07 1r57 h LEU 57 Cb 0.05 -0.11 -0.05 0.00 1.08 0.00 0.00 40.66 41.64 1r57 h LEU 57 CO -0.02 0.32 0.62 0.50 -1.08 0.00 0.00 178.44 178.78 1r57 h LYS 58 N 0.53 1.21 -0.74 1.13 3.64 -0.97 0.17 116.57 121.54 1r57 h LYS 58 Ca 0.15 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.44 1r57 h LYS 58 Cb -0.04 -0.27 -0.03 0.00 -0.41 0.00 0.00 32.23 31.47 1r57 h LYS 58 CO -0.04 0.80 0.39 0.00 -2.27 0.00 0.00 179.45 178.32 1r57 h ALA 59 N 1.43 0.96 -0.03 5.00 0.00 -0.65 0.33 119.26 126.30 1r57 h ALA 59 Ca 0.35 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 1r57 h ALA 59 Cb -0.10 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 17.39 1r57 h ALA 59 CO -0.09 0.49 -0.02 0.28 0.00 0.00 0.00 179.25 179.91 1r57 h VAL 60 N 1.04 1.37 -0.93 0.00 2.07 -0.69 -2.72 116.25 116.39 1r57 h VAL 60 Ca 0.26 -1.14 0.04 0.00 0.82 0.00 0.00 66.70 66.68 1r57 h VAL 60 Cb 0.07 2.09 -0.06 0.00 -1.52 0.00 0.00 31.29 31.87 1r57 h VAL 60 CO -0.04 0.31 0.60 0.58 0.02 0.00 0.00 177.57 179.04 1r57 h VAL 61 N -0.39 1.13 0.09 2.57 2.07 -0.51 0.30 116.25 121.50 1r57 h VAL 61 Ca 0.00 -0.39 0.02 0.00 0.82 0.00 0.00 66.70 67.16 1r57 h VAL 61 Cb 0.51 -0.11 -0.04 0.00 -1.52 0.00 0.00 31.29 30.12 1r57 h VAL 61 CO 0.01 0.21 -0.30 -0.08 0.02 0.00 0.00 177.57 177.42 1r57 h GLU 62 N 1.14 -0.48 0.00 1.57 4.57 -0.34 0.75 114.58 121.79 1r57 h GLU 62 Ca 0.38 0.03 -0.07 0.00 -1.18 0.00 0.00 59.36 58.53 1r57 h GLU 62 Cb 0.06 0.11 -0.01 0.00 -0.16 0.00 0.00 28.75 28.75 1r57 h GLU 62 CO -0.14 -0.32 -0.32 1.25 -1.18 0.00 0.00 179.01 178.30 1r57 h HIS 63 N -0.50 0.00 0.28 0.92 2.76 -1.09 -0.80 115.15 116.72 1r57 h HIS 63 Ca 0.04 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.20 1r57 h HIS 63 Cb 0.55 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.51 1r57 h HIS 63 CO -0.29 0.32 -0.14 0.00 -1.30 0.00 0.00 177.93 176.53 1r57 h ALA 64 N 1.68 -0.38 -0.89 5.26 0.00 0.11 -2.50 119.26 122.54 1r57 h ALA 64 Ca -0.00 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.73 1r57 h ALA 64 Cb 0.83 0.15 -0.05 0.00 0.00 0.00 0.00 17.79 18.72 1r57 h ALA 64 CO 0.04 -0.53 0.59 0.00 0.00 0.00 0.00 179.25 179.36 1r57 h ARG 65 N -0.75 1.16 -0.92 0.00 3.08 -0.75 0.40 114.38 116.59 1r57 h ARG 65 Ca -0.04 -0.07 0.13 0.00 0.07 0.00 0.00 59.98 60.07 1r57 h ARG 65 Cb 0.50 -0.26 -0.09 0.00 0.08 0.00 0.00 29.97 30.20 1r57 h ARG 65 CO 0.06 0.77 0.54 1.49 -1.07 0.00 0.00 179.97 181.76 1r57 h GLU 66 N 1.19 0.80 0.00 0.04 4.81 -1.08 -2.97 114.58 117.37 1r57 h GLU 66 Ca 0.33 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.52 1r57 h GLU 66 Cb -0.11 -0.18 0.00 0.00 0.63 0.00 0.00 28.75 29.09 1r57 h GLU 66 CO -0.08 0.53 -0.05 0.09 -0.73 0.00 0.00 179.01 178.77 1r57 n ASN 67 N -4.73 1.82 -3.56 1.04 3.02 -0.95 -5.00 115.26 106.90 1r57 n ASN 67 Ca 0.18 -2.46 -0.24 0.00 -0.03 0.00 0.00 54.58 52.03 1r57 n ASN 67 Cb 0.38 -0.23 0.05 0.00 -0.61 0.00 0.00 39.78 39.37 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 -0.87 -4.46 -4.85 6.41 3.02 0.10 -4.98 115.26 109.64 1r57 n ASN 68 Ca 0.08 -0.87 -0.38 0.00 -0.03 0.00 0.00 54.58 53.39 1r57 n ASN 68 Cb 0.50 -4.14 -0.06 0.00 -0.61 0.00 0.00 39.78 35.48 1r57 n ASN 68 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 1r57 s LEU 69 N -6.21 4.44 -0.37 3.41 1.43 0.87 -4.88 118.68 117.37 1r57 s LEU 69 Ca 0.33 0.76 -0.23 0.00 -1.03 0.00 0.00 54.13 53.95 1r57 s LEU 69 Cb -0.09 -2.37 0.01 0.00 0.03 0.00 0.00 46.19 43.77 1r57 s LEU 69 CO 0.81 0.36 0.80 -0.54 0.23 0.00 0.00 176.35 178.01 1r57 s LYS 70 N -1.04 3.76 -0.38 1.70 1.02 0.74 -4.74 119.74 120.79 1r57 s LYS 70 Ca 0.20 0.33 -0.24 0.00 0.02 0.00 0.00 55.97 56.28 1r57 s LYS 70 Cb -0.15 -3.81 0.01 0.00 -0.52 0.00 0.00 37.83 33.37 1r57 s LYS 70 CO 0.09 -0.86 0.85 0.42 -0.92 0.00 0.00 175.35 174.93 1r57 s ILE 71 N 3.14 4.64 -0.27 2.17 1.01 -0.23 -0.76 121.20 130.90 1r57 s ILE 71 Ca 0.32 0.95 0.02 0.00 0.00 0.00 0.00 60.65 61.94 1r57 s ILE 71 Cb -0.13 -4.29 0.07 0.00 0.01 0.00 0.00 42.46 38.13 1r57 s ILE 71 CO 0.17 -0.54 -0.03 0.27 0.00 0.00 0.00 174.94 174.81 1r57 s ILE 72 N 3.32 1.85 -0.29 2.92 -4.36 -0.75 -2.15 121.20 121.74 1r57 s ILE 72 Ca 0.34 -1.64 -0.14 0.00 -0.26 0.00 0.00 60.65 58.96 1r57 s ILE 72 Cb -0.12 -2.15 -0.03 0.00 1.25 0.00 0.00 42.46 41.40 1r57 s ILE 72 CO 0.19 -0.25 0.31 0.00 0.24 0.00 0.00 174.94 175.43 1r57 s ALA 73 N 1.20 3.54 -0.07 2.27 0.00 -1.26 -1.04 121.76 126.39 1r57 s ALA 73 Ca -0.01 -1.01 0.14 0.00 0.00 0.00 0.00 51.96 51.08 1r57 s ALA 73 Cb -0.19 -2.66 -0.19 0.00 0.00 0.00 0.00 23.12 20.07 1r57 s ALA 73 CO -0.08 -0.73 0.72 0.43 0.00 0.00 0.00 175.76 176.11 1r57 n SER 74 N 5.25 0.87 -4.64 0.00 7.64 -0.61 -4.65 113.62 117.47 1r57 n SER 74 Ca -0.10 0.40 -0.43 0.00 1.01 0.00 0.00 58.87 59.75 1r57 n SER 74 Cb 0.51 0.02 -0.03 0.00 -1.01 0.00 0.00 64.21 63.70 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 10.53 0.65 -0.27 0.00 0.02 -1.91 0.24 113.55 122.81 1r57 h SER 76 Ca -0.38 -0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.56 1r57 h SER 76 Cb 1.18 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 63.56 1r57 h SER 76 CO 0.97 0.43 0.12 0.15 -1.14 0.00 0.00 176.83 177.36 1r57 h PHE 77 N 0.74 0.39 0.04 3.45 3.57 -1.89 0.16 116.94 123.40 1r57 h PHE 77 Ca 0.28 -0.02 -0.26 0.00 3.53 0.00 0.00 57.97 61.50 1r57 h PHE 77 Cb 0.18 -0.12 0.01 0.00 2.79 0.00 0.00 35.95 38.81 1r57 h PHE 77 CO -0.00 0.38 -1.06 0.00 -2.23 0.00 0.00 178.31 175.40 1r57 h ALA 78 N 0.97 0.20 -0.42 2.41 0.00 -1.71 -2.76 119.26 117.95 1r57 h ALA 78 Ca 0.09 -0.73 0.02 0.00 0.00 0.00 0.00 54.91 54.29 1r57 h ALA 78 Cb 0.15 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 1r57 h ALA 78 CO -0.01 0.76 0.23 -0.22 0.00 0.00 0.00 179.25 180.02 1r57 h LYS 79 N 0.28 0.46 0.00 0.00 3.64 -0.35 0.78 116.57 121.37 1r57 h LYS 79 Ca -0.12 -0.03 -0.05 0.00 -1.27 0.00 0.00 60.65 59.18 1r57 h LYS 79 Cb 1.71 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 33.42 1r57 h LYS 79 CO 0.19 0.30 -0.23 1.25 -2.27 0.00 0.00 179.45 178.70 1r57 h HIS 80 N 0.47 0.00 -0.09 1.91 2.76 -0.74 -0.89 115.15 118.57 1r57 h HIS 80 Ca 0.17 0.00 -0.20 0.00 -2.20 0.00 0.00 60.37 58.14 1r57 h HIS 80 Cb 0.04 0.00 0.01 0.00 1.55 0.00 0.00 27.41 29.01 1r57 h HIS 80 CO -0.08 0.23 -0.72 1.98 -1.30 0.00 0.00 177.93 178.03 1r57 h MET 81 N 0.00 0.65 -0.18 5.26 1.85 -1.01 -2.13 114.93 119.37 1r57 h MET 81 Ca -0.00 -0.58 -0.07 0.00 -0.61 0.00 0.00 59.70 58.44 1r57 h MET 81 Cb 0.82 0.13 -0.01 0.00 0.43 0.00 0.00 31.60 32.97 1r57 h MET 81 CO 0.03 1.19 -0.22 -0.07 -0.40 0.00 0.00 176.91 177.44 1r57 h LEU 82 N 0.31 0.30 -1.29 3.39 3.38 -0.68 -2.23 115.31 118.49 1r57 h LEU 82 Ca -0.06 -0.09 -0.04 0.00 0.09 0.00 0.00 57.88 57.78 1r57 h LEU 82 Cb 1.37 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 42.03 1r57 h LEU 82 CO 0.15 0.54 -0.19 -0.08 0.09 0.00 0.00 178.44 178.95 1r57 h GLU 83 N 0.28 0.00 0.09 1.13 4.81 -1.07 -3.31 114.58 116.52 1r57 h GLU 83 Ca 0.05 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1r57 h GLU 83 Cb 0.55 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.93 1r57 h GLU 83 CO 0.04 0.19 -0.04 -0.22 -0.73 0.00 0.00 179.01 178.24 1r57 h LYS 84 N 0.00 -0.12 -5.24 1.92 1.63 -0.74 -3.43 116.57 110.59 1r57 h LYS 84 Ca -0.00 0.01 -0.60 0.00 -0.85 0.00 0.00 60.65 59.20 1r57 h LYS 84 Cb 0.65 0.03 -0.12 0.00 -0.60 0.00 0.00 32.23 32.19 1r57 h LYS 84 CO 0.02 0.41 -0.49 -2.00 -3.45 0.00 0.00 179.45 173.95 1r57 s GLU 85 N -3.33 4.17 0.00 1.90 2.12 -1.21 -4.97 118.70 117.39 1r57 s GLU 85 Ca -0.14 -0.22 0.15 0.00 0.36 0.00 0.00 54.97 55.12 1r57 s GLU 85 Cb 0.00 -3.45 0.63 0.00 0.26 0.00 0.00 34.13 31.58 1r57 s GLU 85 CO 0.54 0.25 1.47 -0.40 -0.54 0.00 0.00 175.26 176.58 1r57 n ASP 86 N 3.69 0.00 0.00 -1.70 5.75 -1.26 -2.74 116.55 120.28 1r57 n ASP 86 Ca -0.16 0.50 0.14 0.00 -0.01 0.00 0.00 54.79 55.25 1r57 n ASP 86 Cb 0.52 -0.50 0.80 0.00 -1.03 0.00 0.00 41.12 40.92 1r57 n ASP 86 CO 0.00 0.00 0.00 -1.20 -0.11 0.00 0.00 177.20 175.89 1r57 n SER 87 N -1.50 0.00 -0.00 -1.12 7.64 -1.26 -2.99 113.62 114.39 1r57 n SER 87 Ca 0.04 -1.11 0.08 0.00 1.01 0.00 0.00 58.87 58.88 1r57 n SER 87 Cb 0.17 0.00 -0.10 0.00 -1.01 0.00 0.00 64.21 63.27 1r57 n SER 87 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 1r57 n TYR 88 N -0.93 0.00 1.04 1.43 4.01 -1.11 -4.44 117.16 117.16 1r57 n TYR 88 Ca 0.20 0.00 0.08 0.00 -0.16 0.00 0.00 57.90 58.03 1r57 n TYR 88 Cb 0.09 -0.16 0.50 0.00 -0.31 0.00 0.00 39.34 39.46 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 -1.67 0.51 -0.02 -0.72 3.00 -1.16 -0.38 117.38 116.93 1r57 n GLN 89 Ca 0.00 0.01 -0.16 0.00 -0.01 0.00 0.00 57.00 56.85 1r57 n GLN 89 Cb 0.32 -1.50 -0.12 0.00 0.00 0.00 0.00 30.24 28.94 1r57 n GLN 89 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.06 177.28 1r57 h ASP 90 N 0.00 0.24 0.04 1.08 3.58 -1.80 -3.39 116.42 116.18 1r57 h ASP 90 Ca 0.00 -0.83 -0.22 0.00 0.42 0.00 0.00 57.03 56.40 1r57 h ASP 90 Cb 0.01 -0.07 -0.04 0.00 1.72 0.00 0.00 39.33 40.94 1r57 h ASP 90 CO 0.00 1.04 -2.19 1.33 -2.88 0.00 0.00 179.24 176.54 1r57 n VAL 91 N -4.46 0.88 -2.83 2.25 0.24 -1.00 -4.87 118.33 108.54 1r57 n VAL 91 Ca -0.10 -0.72 -0.41 0.00 -2.04 0.00 0.00 64.34 61.06 1r57 n VAL 91 Cb 0.55 -0.31 -0.04 0.00 -1.47 0.00 0.00 33.84 32.57 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 -2.89 3.61 -0.90 6.34 5.04 0.48 -1.06 117.35 127.97 1r57 s TYR 92 Ca -0.09 1.51 -0.24 0.00 -2.44 0.00 0.00 57.07 55.81 1r57 s TYR 92 Cb 0.09 -3.01 -0.01 0.00 0.35 0.00 0.00 41.96 39.38 1r57 s TYR 92 CO 0.86 -0.01 1.72 -0.51 -1.34 0.00 0.00 175.55 176.27 1r57 s LEU 93 N 1.08 3.29 0.30 6.97 1.43 -0.91 -4.50 118.68 126.34 1r57 s LEU 93 Ca 0.46 -0.82 -0.30 0.00 -1.03 0.00 0.00 54.13 52.44 1r57 s LEU 93 Cb -0.19 -2.56 -0.12 0.00 0.03 0.00 0.00 46.19 43.34 1r57 s LEU 93 CO 0.23 -2.22 1.46 0.61 0.23 0.00 0.00 176.35 176.66 1r57 n GLY 94 N 6.65 1.00 0.00 -3.19 0.00 -1.26 -4.91 105.19 103.47 1r57 n GLY 94 Ca 0.33 0.41 0.10 0.00 0.00 0.00 0.00 46.02 46.87 1r57 n GLY 94 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 1r57 n LEU 95 N 1.57 0.50 -4.37 0.99 7.94 -1.26 -4.76 117.00 117.60 1r57 n LEU 95 Ca 0.07 -0.25 -0.46 0.00 -1.11 0.00 0.00 56.01 54.26 1r57 n LEU 95 Cb 0.35 0.00 -0.02 0.00 0.53 0.00 0.00 43.42 44.29 1r57 n LEU 95 CO 0.63 0.12 0.68 -1.83 -1.11 0.00 0.00 177.39 175.89 1r57 s GLU 96 N -3.22 3.73 -0.03 1.96 4.04 -1.26 -5.01 118.70 118.91 1r57 s GLU 96 Ca 0.00 -2.43 -0.30 0.00 0.04 0.00 0.00 54.97 52.28 1r57 s GLU 96 Cb 0.15 -4.61 -0.06 0.00 0.02 0.00 0.00 34.13 29.63 1r57 s GLU 96 CO 0.87 -1.43 1.63 -1.58 -1.84 0.00 0.00 175.26 172.91 1r57 s HIS 97 N 0.62 2.13 -0.01 4.83 2.46 -1.26 -4.87 115.29 119.20 1r57 s HIS 97 Ca 0.25 0.28 -0.05 0.00 0.47 0.00 0.00 55.06 56.00 1r57 s HIS 97 Cb -0.08 -3.89 -0.24 0.00 -0.13 0.00 0.00 32.58 28.23 1r57 s HIS 97 CO -0.08 -3.70 3.49 0.72 -2.47 0.00 0.00 174.74 172.70 1r57 n HIS 98 N 6.75 0.02 0.00 3.88 8.25 -1.26 -4.84 115.22 128.01 1r57 n HIS 98 Ca 0.17 -1.47 0.00 0.00 -0.26 0.00 0.00 57.72 56.16 1r57 n HIS 98 Cb 0.43 -1.51 0.00 0.00 1.12 0.00 0.00 29.99 30.03 1r57 n HIS 98 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1r57 n HIS 99 N 2.40 0.00 0.00 4.41 -0.00 -1.26 -1.97 115.22 118.80 1r57 n HIS 99 Ca 0.40 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.58 1r57 n HIS 99 Cb 0.88 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.75 1r57 n HIS 99 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 1r57 n HIS 100 N 0.00 0.00 -4.05 1.57 -0.00 -1.26 -5.16 115.22 106.32 1r57 n HIS 100 Ca 0.00 0.00 -0.08 0.00 0.46 0.00 0.00 57.72 58.10 1r57 n HIS 100 Cb 0.00 0.00 -0.10 0.00 -0.12 0.00 0.00 29.99 29.77 1r57 n HIS 100 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 1r57 s HIS 101 N 0.00 0.43 -2.00 1.57 5.65 -0.83 -5.32 115.29 114.79 1r57 s HIS 101 Ca 0.00 -0.85 0.12 0.00 0.25 0.00 0.00 55.06 54.58 1r57 s HIS 101 Cb 0.00 -0.32 0.71 0.00 -1.18 0.00 0.00 32.58 31.79 1r57 s HIS 101 CO 0.00 -0.30 1.14 1.58 -0.65 0.00 0.00 174.74 176.52