#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 1.56 -0.01 6.12 7.64 -1.26 -5.05 113.62 122.62 1r57 n SER 2 Ca 0.00 -0.73 0.08 0.00 1.01 0.00 0.00 58.87 59.23 1r57 n SER 2 Cb 0.00 0.00 -0.15 0.00 -1.01 0.00 0.00 64.21 63.05 1r57 n SER 2 CO 0.00 0.00 0.00 -0.46 -3.01 0.00 0.00 175.04 171.57 1r57 n ASN 3 N -1.04 0.11 -1.73 6.43 6.94 -1.26 -4.32 115.26 120.38 1r57 n ASN 3 Ca 0.00 0.04 -0.14 0.00 -0.02 0.00 0.00 54.58 54.46 1r57 n ASN 3 Cb 0.00 1.66 0.08 0.00 -2.36 0.00 0.00 39.78 39.16 1r57 n ASN 3 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1r57 n LEU 4 N -2.39 5.45 -4.69 -4.53 -0.00 -1.26 -3.15 117.00 106.44 1r57 n LEU 4 Ca -0.08 -2.84 -0.42 0.00 -0.00 0.00 0.00 56.01 52.67 1r57 n LEU 4 Cb 0.66 -0.79 -0.03 0.00 -0.00 0.00 0.00 43.42 43.26 1r57 n LEU 4 CO 0.45 0.93 1.18 -1.61 -0.00 0.00 0.00 177.39 178.33 1r57 s GLU 5 N -1.80 4.26 -0.50 1.47 0.41 -1.26 -4.85 118.70 116.43 1r57 s GLU 5 Ca 0.31 2.08 -0.28 0.00 -0.41 0.00 0.00 54.97 56.67 1r57 s GLU 5 Cb 0.25 -3.56 0.00 0.00 -1.78 0.00 0.00 34.13 29.05 1r57 s GLU 5 CO 0.04 -0.61 1.54 0.42 -0.49 0.00 0.00 175.26 176.15 1r57 s ILE 6 N 2.38 3.70 -0.13 -1.63 1.01 -1.26 -3.88 121.20 121.40 1r57 s ILE 6 Ca 0.67 0.63 -0.06 0.00 0.00 0.00 0.00 60.65 61.89 1r57 s ILE 6 Cb -0.34 -4.19 -0.04 0.00 0.01 0.00 0.00 42.46 37.90 1r57 s ILE 6 CO 0.28 -0.92 0.10 -0.54 0.00 0.00 0.00 174.94 173.86 1r57 s LYS 7 N 5.62 3.47 0.08 2.79 1.02 0.05 -4.96 119.74 127.81 1r57 s LYS 7 Ca 0.61 -0.23 -0.02 0.00 0.02 0.00 0.00 55.97 56.35 1r57 s LYS 7 Cb -0.13 -3.12 -0.05 0.00 -0.52 0.00 0.00 37.83 34.01 1r57 s LYS 7 CO 0.27 0.66 0.27 1.14 -0.92 0.00 0.00 175.35 176.77 1r57 s GLN 8 N -0.71 3.51 0.00 1.68 -2.07 -1.26 -0.39 119.66 120.42 1r57 s GLN 8 Ca 0.13 -0.29 0.00 0.00 -1.82 0.00 0.00 55.36 53.38 1r57 s GLN 8 Cb -0.12 -2.98 0.00 0.00 -1.09 0.00 0.00 33.01 28.82 1r57 s GLN 8 CO 0.03 0.57 0.00 0.41 -1.32 0.00 0.00 175.29 174.98 1r57 n GLY 9 N 0.34 3.22 3.56 2.60 0.00 0.25 -4.94 105.19 110.22 1r57 n GLY 9 Ca -0.05 -1.21 -0.38 0.00 0.00 0.00 0.00 46.02 44.38 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 -1.03 2.43 -1.87 1.61 8.01 -1.26 -2.74 118.70 123.84 1r57 s GLU 10 Ca 0.00 1.24 0.00 0.00 0.01 0.00 0.00 54.97 56.22 1r57 s GLU 10 Cb 0.00 -4.48 0.00 0.00 -4.31 0.00 0.00 34.13 25.34 1r57 s GLU 10 CO 0.00 -2.92 0.00 0.09 0.01 0.00 0.00 175.26 172.44 1r57 n ASN 11 N 14.25 -5.72 -3.52 -0.19 5.03 -1.26 -4.93 115.26 118.92 1r57 n ASN 11 Ca 0.30 0.13 -0.11 0.00 0.87 0.00 0.00 54.58 55.78 1r57 n ASN 11 Cb 0.53 -4.82 -0.03 0.00 -1.02 0.00 0.00 39.78 34.43 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 -4.65 1.19 -0.05 3.52 -2.85 -1.11 -0.97 119.74 114.83 1r57 s LYS 12 Ca 0.00 -0.58 0.04 0.00 -1.00 0.00 0.00 55.97 54.43 1r57 s LYS 12 Cb 0.00 0.54 0.00 0.00 -2.06 0.00 0.00 37.83 36.31 1r57 s LYS 12 CO 0.00 -0.50 -0.15 -0.06 0.10 0.00 0.00 175.35 174.74 1r57 s PHE 13 N -3.77 1.57 -0.01 1.78 0.08 -0.30 -0.58 117.98 116.75 1r57 s PHE 13 Ca 0.02 -0.47 0.01 0.00 0.12 0.00 0.00 56.93 56.61 1r57 s PHE 13 Cb 0.00 -1.08 0.00 0.00 -0.57 0.00 0.00 43.02 41.37 1r57 s PHE 13 CO -0.12 -0.18 -0.04 1.52 -0.10 0.00 0.00 175.22 176.30 1r57 s TYR 14 N 0.16 0.36 -0.20 0.36 1.13 0.48 -0.83 117.35 118.81 1r57 s TYR 14 Ca -0.06 -0.06 -0.04 0.00 -1.41 0.00 0.00 57.07 55.50 1r57 s TYR 14 Cb -0.12 -0.26 -0.02 0.00 -1.10 0.00 0.00 41.96 40.47 1r57 s TYR 14 CO 0.02 -0.02 -0.03 0.42 -2.51 0.00 0.00 175.55 173.42 1r57 s ILE 15 N 0.05 3.58 0.00 -3.49 1.01 0.67 -0.77 121.20 122.24 1r57 s ILE 15 Ca -0.00 -0.44 0.00 0.00 0.00 0.00 0.00 60.65 60.21 1r57 s ILE 15 Cb -0.03 -2.61 0.00 0.00 0.01 0.00 0.00 42.46 39.83 1r57 s ILE 15 CO -0.00 0.44 0.00 0.61 0.00 0.00 0.00 174.94 175.98 1r57 n GLY 16 N 4.43 1.13 0.22 6.18 0.00 -1.19 -1.86 105.19 114.11 1r57 n GLY 16 Ca -0.18 -0.78 -0.11 0.00 0.00 0.00 0.00 46.02 44.95 1r57 n GLY 16 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1r57 h ASP 17 N 0.00 0.74 -4.19 1.61 3.58 -1.49 -3.42 116.42 113.25 1r57 h ASP 17 Ca 0.00 -0.38 -0.35 0.00 0.42 0.00 0.00 57.03 56.72 1r57 h ASP 17 Cb 0.00 -0.20 -0.14 0.00 1.72 0.00 0.00 39.33 40.70 1r57 h ASP 17 CO 0.00 0.95 -0.64 -0.62 -2.88 0.00 0.00 179.24 176.05 1r57 s ASP 18 N -6.38 1.50 0.42 2.28 2.15 -1.24 -4.98 116.67 110.43 1r57 s ASP 18 Ca -0.13 -1.27 0.23 0.00 0.43 0.00 0.00 52.55 51.81 1r57 s ASP 18 Cb 0.10 0.08 0.83 0.00 -0.30 0.00 0.00 42.92 43.62 1r57 s ASP 18 CO 0.81 -0.60 1.79 -0.08 -0.17 0.00 0.00 175.17 176.92 1r57 h GLU 19 N 2.47 0.00 0.02 4.34 4.81 -2.00 -2.12 114.58 122.11 1r57 h GLU 19 Ca -0.38 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.58 1r57 h GLU 19 Cb 1.23 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 30.57 1r57 h GLU 19 CO 0.63 0.26 -1.45 -0.91 -0.73 0.00 0.00 179.01 176.81 1r57 h ASN 20 N 0.00 0.08 -1.27 1.04 2.35 -1.99 -3.35 115.58 112.43 1r57 h ASN 20 Ca -0.00 -0.12 -0.67 0.00 -0.55 0.00 0.00 56.30 54.95 1r57 h ASN 20 Cb 0.81 -0.03 -0.27 0.00 0.05 0.00 0.00 38.32 38.88 1r57 h ASN 20 CO 0.03 1.10 0.88 -3.20 -1.65 0.00 0.00 177.43 174.60 1r57 n ASN 21 N -3.23 7.52 -4.66 5.81 5.15 -0.87 -4.94 115.26 120.04 1r57 n ASN 21 Ca -0.12 -3.73 -0.43 0.00 -0.60 0.00 0.00 54.58 49.71 1r57 n ASN 21 Cb 1.01 -1.02 -0.02 0.00 -0.53 0.00 0.00 39.78 39.22 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 -3.67 3.67 -0.37 5.20 0.00 -0.85 -2.95 121.76 122.78 1r57 s ALA 22 Ca 0.58 0.13 0.23 0.00 0.00 0.00 0.00 51.96 52.90 1r57 s ALA 22 Cb 0.46 -3.54 0.18 0.00 0.00 0.00 0.00 23.12 20.21 1r57 s ALA 22 CO -0.15 -1.09 1.26 -0.07 0.00 0.00 0.00 175.76 175.72 1r57 h LEU 23 N 9.50 0.00 -6.23 0.00 3.38 -1.69 -3.45 115.31 116.82 1r57 h LEU 23 Ca -0.19 -0.03 0.10 0.00 0.09 0.00 0.00 57.88 57.84 1r57 h LEU 23 Cb 1.06 0.00 -0.21 0.00 0.09 0.00 0.00 40.66 41.60 1r57 h LEU 23 CO 0.98 0.02 -0.19 0.00 0.09 0.00 0.00 178.44 179.34 1r57 s ALA 24 N -3.28 -2.33 -0.01 1.53 0.00 -0.93 -0.26 121.76 116.47 1r57 s ALA 24 Ca 0.03 1.93 0.05 0.00 0.00 0.00 0.00 51.96 53.97 1r57 s ALA 24 Cb 0.09 -2.11 -0.01 0.00 0.00 0.00 0.00 23.12 21.09 1r57 s ALA 24 CO 0.74 -1.24 -0.17 -1.83 0.00 0.00 0.00 175.76 173.26 1r57 s GLU 25 N 2.86 1.37 -0.07 0.00 1.03 -1.04 -0.24 118.70 122.60 1r57 s GLU 25 Ca 0.12 -0.63 0.03 0.00 0.03 0.00 0.00 54.97 54.52 1r57 s GLU 25 Cb -0.14 -1.34 0.01 0.00 -0.80 0.00 0.00 34.13 31.87 1r57 s GLU 25 CO -0.20 0.36 -0.15 -1.50 -1.33 0.00 0.00 175.26 172.45 1r57 s ILE 26 N -0.44 1.38 -0.08 1.83 2.07 -0.01 -1.30 121.20 124.66 1r57 s ILE 26 Ca 0.06 -0.62 0.01 0.00 -1.41 0.00 0.00 60.65 58.69 1r57 s ILE 26 Cb -0.07 -1.23 -0.03 0.00 0.13 0.00 0.00 42.46 41.26 1r57 s ILE 26 CO -0.00 0.41 -0.08 0.42 -1.91 0.00 0.00 174.94 173.77 1r57 s THR 27 N 0.57 3.58 -0.19 4.00 -4.23 0.20 -1.15 115.64 118.43 1r57 s THR 27 Ca -0.16 -0.52 0.00 0.00 -1.18 0.00 0.00 61.69 59.84 1r57 s THR 27 Cb -0.16 -2.47 0.02 0.00 1.34 0.00 0.00 72.50 71.23 1r57 s THR 27 CO 0.05 0.58 -0.17 -0.72 -0.54 0.00 0.00 174.62 173.82 1r57 s TYR 28 N -0.61 2.82 0.04 3.99 1.13 -0.15 -1.14 117.35 123.44 1r57 s TYR 28 Ca 0.09 -1.57 0.01 0.00 -1.41 0.00 0.00 57.07 54.18 1r57 s TYR 28 Cb -0.12 -1.95 -0.04 0.00 -1.10 0.00 0.00 41.96 38.76 1r57 s TYR 28 CO 0.02 -0.78 0.13 0.50 -2.51 0.00 0.00 175.55 172.92 1r57 s ARG 29 N 1.31 3.17 -0.46 -3.49 6.06 0.73 -4.70 118.95 121.57 1r57 s ARG 29 Ca 0.05 -0.52 -0.17 0.00 -2.50 0.00 0.00 55.73 52.59 1r57 s ARG 29 Cb -0.13 -2.90 0.05 0.00 0.06 0.00 0.00 34.95 32.02 1r57 s ARG 29 CO -0.11 0.61 0.46 -0.06 -2.50 0.00 0.00 175.30 173.69 1r57 s PHE 30 N -1.38 3.18 -0.09 5.12 0.40 -1.26 -0.70 117.98 123.24 1r57 s PHE 30 Ca 0.30 -0.67 -0.14 0.00 -0.60 0.00 0.00 56.93 55.82 1r57 s PHE 30 Cb -0.12 -3.15 -0.28 0.00 0.51 0.00 0.00 43.02 39.98 1r57 s PHE 30 CO 0.22 -0.82 0.56 -0.39 0.70 0.00 0.00 175.22 175.49 1r57 h VAL 31 N 5.76 0.96 -1.63 -0.44 -1.51 -1.80 -3.46 116.25 114.14 1r57 h VAL 31 Ca -0.28 -2.42 -0.17 0.00 -1.23 0.00 0.00 66.70 62.61 1r57 h VAL 31 Cb 1.11 2.70 -0.28 0.00 -2.13 0.00 0.00 31.29 32.69 1r57 h VAL 31 CO 0.87 0.76 -0.52 -0.62 -1.23 0.00 0.00 177.57 176.82 1r57 s ASP 32 N -7.10 0.17 0.00 4.19 2.15 -1.21 -5.03 116.67 109.84 1r57 s ASP 32 Ca -0.19 -0.34 0.00 0.00 0.43 0.00 0.00 52.55 52.45 1r57 s ASP 32 Cb 0.05 1.20 0.00 0.00 -0.30 0.00 0.00 42.92 43.87 1r57 s ASP 32 CO 0.79 -0.35 0.00 -3.20 -0.17 0.00 0.00 175.17 172.24 1r57 n ASN 33 N 5.35 0.00 -0.10 -0.34 2.85 -1.26 -0.87 115.26 120.90 1r57 n ASN 33 Ca 0.01 0.00 0.01 0.00 -0.11 0.00 0.00 54.58 54.49 1r57 n ASN 33 Cb 0.50 0.00 0.01 0.00 1.24 0.00 0.00 39.78 41.53 1r57 n ASN 33 CO 0.00 0.00 0.00 -0.46 -2.11 0.00 0.00 177.26 174.69 1r57 n ASN 34 N 1.66 1.33 -4.54 1.20 0.23 -1.26 -4.93 115.26 108.96 1r57 n ASN 34 Ca 0.00 -1.22 -0.43 0.00 -0.53 0.00 0.00 54.58 52.40 1r57 n ASN 34 Cb 0.00 -0.01 -0.06 0.00 -2.08 0.00 0.00 39.78 37.63 1r57 n ASN 34 CO 0.00 0.00 0.00 -0.70 -0.93 0.00 0.00 177.26 175.63 1r57 s GLU 35 N -0.31 3.43 0.03 -3.83 2.12 -0.05 -1.41 118.70 118.68 1r57 s GLU 35 Ca 0.03 -0.19 0.04 0.00 0.36 0.00 0.00 54.97 55.21 1r57 s GLU 35 Cb 0.02 -3.90 -0.03 0.00 0.26 0.00 0.00 34.13 30.47 1r57 s GLU 35 CO 0.03 -0.94 -0.08 0.96 -0.54 0.00 0.00 175.26 174.69 1r57 s ILE 36 N 2.86 3.57 -0.00 -3.70 -4.36 -0.13 -2.09 121.20 117.35 1r57 s ILE 36 Ca 0.24 -0.89 0.07 0.00 -0.26 0.00 0.00 60.65 59.81 1r57 s ILE 36 Cb -0.14 -2.58 -0.02 0.00 1.25 0.00 0.00 42.46 40.98 1r57 s ILE 36 CO 0.18 0.33 -0.21 0.54 0.24 0.00 0.00 174.94 176.02 1r57 s ASN 37 N -1.59 2.53 -0.34 4.36 2.20 0.12 -0.59 114.94 121.64 1r57 s ASN 37 Ca 0.18 -0.43 -0.29 0.00 -0.94 0.00 0.00 52.86 51.39 1r57 s ASN 37 Cb -0.11 -0.26 -0.01 0.00 -2.00 0.00 0.00 41.25 38.87 1r57 s ASN 37 CO 0.09 0.24 1.63 -0.63 -2.94 0.00 0.00 177.10 175.49 1r57 s ILE 38 N -0.58 3.66 -0.10 0.54 1.09 0.22 -0.19 121.20 125.84 1r57 s ILE 38 Ca 0.08 0.69 -0.14 0.00 -1.10 0.00 0.00 60.65 60.18 1r57 s ILE 38 Cb -0.08 -3.85 -0.28 0.00 -1.06 0.00 0.00 42.46 37.19 1r57 s ILE 38 CO -0.00 -0.51 0.55 -0.78 -0.10 0.00 0.00 174.94 174.10 1r57 h ASP 39 N 11.74 0.42 -3.91 3.58 3.58 -1.48 0.12 116.42 130.47 1r57 h ASP 39 Ca -0.32 -0.87 -0.22 0.00 0.42 0.00 0.00 57.03 56.04 1r57 h ASP 39 Cb 1.14 -0.14 -0.27 0.00 1.72 0.00 0.00 39.33 41.79 1r57 h ASP 39 CO 1.04 1.68 -0.70 -2.28 -2.88 0.00 0.00 179.24 176.10 1r57 s HIS 40 N -2.50 0.02 -0.31 0.28 5.04 -1.23 -4.30 115.29 112.28 1r57 s HIS 40 Ca -0.20 -0.03 0.00 0.00 -1.54 0.00 0.00 55.06 53.29 1r57 s HIS 40 Cb 0.05 -0.02 0.14 0.00 0.04 0.00 0.00 32.58 32.79 1r57 s HIS 40 CO 0.78 -0.04 0.31 0.99 -2.34 0.00 0.00 174.74 174.44 1r57 s THR 41 N -0.20 -0.36 -0.69 0.89 2.01 -1.25 -0.62 115.64 115.42 1r57 s THR 41 Ca -0.02 -0.64 -0.07 0.00 0.31 0.00 0.00 61.69 61.26 1r57 s THR 41 Cb -0.01 -0.92 0.18 0.00 0.01 0.00 0.00 72.50 71.75 1r57 s THR 41 CO -0.00 -0.52 0.55 -0.83 -0.69 0.00 0.00 174.62 173.13 1r57 s GLY 42 N 2.11 2.53 -0.40 4.40 0.00 -0.42 -4.86 107.32 110.68 1r57 s GLY 42 Ca 0.11 -3.22 -0.10 0.00 0.00 0.00 0.00 44.72 41.51 1r57 s GLY 42 CO -0.26 1.16 0.24 0.14 0.00 0.00 0.00 173.10 174.38 1r57 s VAL 43 N 0.13 4.32 -0.20 1.40 1.01 -1.26 -2.51 120.40 123.29 1r57 s VAL 43 Ca 0.16 -1.23 -0.19 0.00 0.00 0.00 0.00 61.98 60.72 1r57 s VAL 43 Cb -0.17 -3.57 -0.03 0.00 0.00 0.00 0.00 36.38 32.61 1r57 s VAL 43 CO -0.05 -0.42 0.55 -0.94 0.00 0.00 0.00 175.10 174.23 1r57 s SER 44 N 1.95 6.58 -0.19 3.32 1.04 0.64 -4.97 113.70 122.08 1r57 s SER 44 Ca 0.02 0.70 -0.22 0.00 0.48 0.00 0.00 55.95 56.94 1r57 s SER 44 Cb -0.22 -2.31 -0.19 0.00 0.10 0.00 0.00 66.02 63.40 1r57 s SER 44 CO 0.03 -0.21 0.31 -2.24 0.98 0.00 0.00 173.24 172.11 1r57 h ASP 45 N 7.51 0.00 0.00 7.02 2.03 -1.87 -3.45 116.42 127.66 1r57 h ASP 45 Ca -0.33 -0.57 0.00 0.00 -0.73 0.00 0.00 57.03 55.40 1r57 h ASP 45 Cb 1.15 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.65 1r57 h ASP 45 CO 0.75 1.32 0.00 1.21 -1.03 0.00 0.00 179.24 181.49 1r57 n GLU 46 N -4.49 0.00 0.08 4.15 2.13 -1.26 -1.51 120.64 119.74 1r57 n GLU 46 Ca -0.25 0.00 -0.06 0.00 0.66 0.00 0.00 57.16 57.50 1r57 n GLU 46 Cb 0.60 0.00 0.09 0.00 0.27 0.00 0.00 31.44 32.40 1r57 n GLU 46 CO 0.00 0.00 0.00 1.25 -0.41 0.00 0.00 177.13 177.97 1r57 h LEU 47 N 0.00 0.30 0.00 4.31 5.85 -2.05 -3.46 115.31 120.26 1r57 h LEU 47 Ca 0.00 -0.19 0.00 0.00 0.84 0.00 0.00 57.88 58.53 1r57 h LEU 47 Cb 0.00 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 40.94 1r57 h LEU 47 CO 0.00 0.88 0.00 0.61 -0.34 0.00 0.00 178.44 179.59 1r57 n GLY 48 N 0.40 0.21 3.05 3.75 0.00 -0.57 -5.02 105.19 107.01 1r57 n GLY 48 Ca -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 1.80 5.12 -0.02 0.00 -1.10 -4.80 105.19 106.19 1r57 n GLY 49 Ca 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 45.76 1r57 n GLY 49 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1r57 n GLN 50 N 0.00 0.00 -1.94 1.61 6.02 -1.26 -2.30 117.38 119.50 1r57 n GLN 50 Ca 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 57.00 56.96 1r57 n GLN 50 Cb 0.00 0.00 0.04 0.00 1.02 0.00 0.00 30.24 31.30 1r57 n GLN 50 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1r57 n GLY 51 N 0.00 1.35 0.23 1.08 0.00 -1.26 -4.96 105.19 101.63 1r57 n GLY 51 Ca 0.00 -0.23 -0.02 0.00 0.00 0.00 0.00 46.02 45.76 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 4.76 0.92 -0.86 1.61 2.07 -1.88 -0.40 116.25 122.47 1r57 h VAL 52 Ca -0.45 -0.19 -0.01 0.00 0.82 0.00 0.00 66.70 66.86 1r57 h VAL 52 Cb 1.39 0.33 -0.04 0.00 -1.52 0.00 0.00 31.29 31.44 1r57 h VAL 52 CO -0.18 0.10 0.48 1.23 0.02 0.00 0.00 177.57 179.23 1r57 h GLY 53 N 0.55 1.28 1.54 2.17 0.00 -1.93 -1.15 103.07 105.54 1r57 h GLY 53 Ca 0.27 -0.56 -0.11 0.00 0.00 0.00 0.00 47.33 46.92 1r57 h GLY 53 CO -0.20 0.54 -0.33 1.70 0.00 0.00 0.00 176.54 178.26 1r57 h LYS 54 N 1.20 0.52 -0.44 4.80 3.64 -1.72 -0.45 116.57 124.12 1r57 h LYS 54 Ca 0.31 -0.23 -0.13 0.00 -1.27 0.00 0.00 60.65 59.33 1r57 h LYS 54 Cb 0.01 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.80 1r57 h LYS 54 CO -0.05 0.78 -0.22 0.87 -2.27 0.00 0.00 179.45 178.56 1r57 h LYS 55 N 0.44 0.90 -0.15 1.90 1.57 -0.61 0.19 116.57 120.81 1r57 h LYS 55 Ca 0.05 -0.38 -0.00 0.00 -1.87 0.00 0.00 60.65 58.45 1r57 h LYS 55 Cb 0.79 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 33.06 1r57 h LYS 55 CO 0.06 1.03 0.09 -0.07 -0.57 0.00 0.00 179.45 179.99 1r57 h LEU 56 N 0.78 0.18 -0.44 2.94 3.38 -0.93 -0.55 115.31 120.67 1r57 h LEU 56 Ca 0.10 -0.06 0.07 0.00 0.09 0.00 0.00 57.88 58.08 1r57 h LEU 56 Cb 0.77 -0.05 -0.06 0.00 0.09 0.00 0.00 40.66 41.42 1r57 h LEU 56 CO 0.06 0.19 0.11 -0.07 0.09 0.00 0.00 178.44 178.82 1r57 h LEU 57 N 0.16 0.06 -0.41 1.67 4.07 -0.81 0.04 115.31 120.10 1r57 h LEU 57 Ca 0.05 0.07 0.03 0.00 0.08 0.00 0.00 57.88 58.11 1r57 h LEU 57 Cb 0.04 0.08 -0.03 0.00 1.08 0.00 0.00 40.66 41.82 1r57 h LEU 57 CO -0.01 0.07 0.20 0.50 -1.08 0.00 0.00 178.44 178.12 1r57 h LYS 58 N 0.25 0.40 -0.86 1.13 3.64 -0.36 0.22 116.57 120.99 1r57 h LYS 58 Ca 0.21 -0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.54 1r57 h LYS 58 Cb 0.25 -0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 31.94 1r57 h LYS 58 CO -0.26 0.26 0.43 0.00 -2.27 0.00 0.00 179.45 177.62 1r57 h ALA 59 N 1.22 1.13 -0.33 5.00 0.00 -0.54 0.26 119.26 125.99 1r57 h ALA 59 Ca 0.17 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 1r57 h ALA 59 Cb 0.08 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1r57 h ALA 59 CO -0.12 0.66 0.15 0.28 0.00 0.00 0.00 179.25 180.22 1r57 h VAL 60 N 1.22 1.17 -0.57 0.00 2.07 -0.35 -1.02 116.25 118.78 1r57 h VAL 60 Ca 0.30 -0.51 0.02 0.00 0.82 0.00 0.00 66.70 67.34 1r57 h VAL 60 Cb 0.09 0.89 -0.04 0.00 -1.52 0.00 0.00 31.29 30.71 1r57 h VAL 60 CO -0.04 0.18 0.35 0.58 0.02 0.00 0.00 177.57 178.66 1r57 h VAL 61 N 0.40 1.07 0.35 2.57 2.07 0.03 0.35 116.25 123.08 1r57 h VAL 61 Ca 0.11 -0.24 -0.00 0.00 0.82 0.00 0.00 66.70 67.40 1r57 h VAL 61 Cb 0.15 0.32 -0.02 0.00 -1.52 0.00 0.00 31.29 30.22 1r57 h VAL 61 CO -0.01 0.13 -0.36 -0.33 0.02 0.00 0.00 177.57 177.01 1r57 h GLU 62 N 0.69 -0.71 -0.78 1.57 4.39 -0.27 0.27 114.58 119.73 1r57 h GLU 62 Ca 0.23 0.05 -0.04 0.00 0.34 0.00 0.00 59.36 59.94 1r57 h GLU 62 Cb 0.02 0.16 -0.04 0.00 -0.10 0.00 0.00 28.75 28.79 1r57 h GLU 62 CO -0.10 -0.48 0.34 1.25 -1.16 0.00 0.00 179.01 178.87 1r57 h HIS 63 N -0.74 1.16 -0.54 4.33 2.76 -0.98 -2.12 115.15 119.03 1r57 h HIS 63 Ca -0.02 -0.07 -0.03 0.00 -2.20 0.00 0.00 60.37 58.04 1r57 h HIS 63 Cb 0.67 -0.35 -0.02 0.00 1.55 0.00 0.00 27.41 29.26 1r57 h HIS 63 CO -0.21 0.86 0.20 0.00 -1.30 0.00 0.00 177.93 177.48 1r57 h ALA 64 N 1.24 0.70 -0.21 5.26 0.00 -0.05 -2.33 119.26 123.87 1r57 h ALA 64 Ca 0.27 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 54.95 1r57 h ALA 64 Cb 0.17 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1r57 h ALA 64 CO -0.03 0.33 -0.14 -0.09 0.00 0.00 0.00 179.25 179.32 1r57 h ARG 65 N 0.73 0.34 -0.23 0.00 1.12 -0.07 0.45 114.38 116.73 1r57 h ARG 65 Ca 0.18 -0.09 -0.13 0.00 -1.11 0.00 0.00 59.98 58.82 1r57 h ARG 65 Cb 0.22 -0.04 -0.01 0.00 -0.01 0.00 0.00 29.97 30.13 1r57 h ARG 65 CO -0.01 0.49 -0.41 0.93 -3.11 0.00 0.00 179.97 177.85 1r57 h GLU 66 N 0.32 0.55 -0.02 0.20 5.08 -1.14 -3.07 114.58 116.50 1r57 h GLU 66 Ca 0.06 -0.28 0.00 0.00 -1.00 0.00 0.00 59.36 58.14 1r57 h GLU 66 Cb 0.44 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.70 1r57 h GLU 66 CO 0.03 0.87 -0.04 0.09 -1.00 0.00 0.00 179.01 178.95 1r57 n ASN 67 N -4.02 2.46 -3.59 1.42 5.03 -0.84 -4.95 115.26 110.77 1r57 n ASN 67 Ca -0.02 -1.80 -0.21 0.00 0.87 0.00 0.00 54.58 53.43 1r57 n ASN 67 Cb 0.52 0.04 0.07 0.00 -1.02 0.00 0.00 39.78 39.38 1r57 n ASN 67 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1r57 n ASN 68 N 0.88 -2.88 -4.86 6.41 5.15 0.12 -5.00 115.26 115.08 1r57 n ASN 68 Ca 0.15 -0.68 -0.34 0.00 -0.60 0.00 0.00 54.58 53.12 1r57 n ASN 68 Cb 0.52 -4.68 -0.06 0.00 -0.53 0.00 0.00 39.78 35.03 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 -6.72 4.24 -0.11 1.20 1.43 0.88 -4.98 118.68 114.61 1r57 s LEU 69 Ca 0.18 1.01 -0.03 0.00 -1.03 0.00 0.00 54.13 54.26 1r57 s LEU 69 Cb -0.08 -3.50 -0.03 0.00 0.03 0.00 0.00 46.19 42.60 1r57 s LEU 69 CO 0.76 0.01 0.02 -0.54 0.23 0.00 0.00 176.35 176.83 1r57 s LYS 70 N -2.41 3.28 -0.18 1.70 3.01 -0.50 -4.64 119.74 119.99 1r57 s LYS 70 Ca 0.43 -0.39 -0.03 0.00 -1.01 0.00 0.00 55.97 54.97 1r57 s LYS 70 Cb -0.13 -2.91 -0.02 0.00 -1.01 0.00 0.00 37.83 33.76 1r57 s LYS 70 CO 0.20 0.58 -0.05 0.42 0.51 0.00 0.00 175.35 177.01 1r57 s ILE 71 N -0.53 3.62 0.44 2.17 1.01 0.83 -0.95 121.20 127.79 1r57 s ILE 71 Ca 0.09 -0.44 0.03 0.00 0.00 0.00 0.00 60.65 60.34 1r57 s ILE 71 Cb -0.12 -2.60 -0.03 0.00 0.01 0.00 0.00 42.46 39.72 1r57 s ILE 71 CO 0.02 0.47 0.07 0.27 0.00 0.00 0.00 174.94 175.76 1r57 s ILE 72 N 0.79 0.96 -0.05 2.92 -4.36 0.25 -2.56 121.20 119.14 1r57 s ILE 72 Ca -0.02 -2.00 -0.02 0.00 -0.26 0.00 0.00 60.65 58.35 1r57 s ILE 72 Cb -0.15 -2.37 0.04 0.00 1.25 0.00 0.00 42.46 41.23 1r57 s ILE 72 CO 0.02 0.00 0.12 0.00 0.24 0.00 0.00 174.94 175.31 1r57 s ALA 73 N -3.06 -0.17 -0.07 2.27 0.00 -1.26 -0.61 121.76 118.85 1r57 s ALA 73 Ca 0.19 0.58 0.08 0.00 0.00 0.00 0.00 51.96 52.81 1r57 s ALA 73 Cb 0.03 -0.42 -0.24 0.00 0.00 0.00 0.00 23.12 22.49 1r57 s ALA 73 CO 0.11 -0.16 0.56 0.43 0.00 0.00 0.00 175.76 176.69 1r57 n SER 74 N 4.26 1.18 -4.66 0.00 7.64 0.29 -4.83 113.62 117.50 1r57 n SER 74 Ca -0.26 0.34 -0.43 0.00 1.01 0.00 0.00 58.87 59.54 1r57 n SER 74 Cb 0.51 -0.24 -0.02 0.00 -1.01 0.00 0.00 64.21 63.45 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 8.25 0.69 -0.43 0.00 0.02 -1.91 -0.61 113.55 119.54 1r57 h SER 76 Ca -0.27 -0.12 0.04 0.00 -0.84 0.00 0.00 61.79 60.61 1r57 h SER 76 Cb 1.10 -0.18 -0.04 0.00 0.14 0.00 0.00 62.40 63.42 1r57 h SER 76 CO 0.97 0.68 0.19 0.15 -1.14 0.00 0.00 176.83 177.68 1r57 h PHE 77 N 0.71 0.34 -0.07 3.45 3.57 -1.92 0.14 116.94 123.16 1r57 h PHE 77 Ca 0.16 0.02 -0.24 0.00 3.53 0.00 0.00 57.97 61.44 1r57 h PHE 77 Cb 0.28 -0.09 0.01 0.00 2.79 0.00 0.00 35.95 38.94 1r57 h PHE 77 CO 0.01 0.15 -0.89 0.00 -2.23 0.00 0.00 178.31 175.36 1r57 h ALA 78 N 1.26 0.29 -0.96 2.41 0.00 -1.82 -3.01 119.26 117.42 1r57 h ALA 78 Ca 0.20 -0.65 0.05 0.00 0.00 0.00 0.00 54.91 54.51 1r57 h ALA 78 Cb 0.15 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 17.88 1r57 h ALA 78 CO -0.17 0.71 0.62 -0.22 0.00 0.00 0.00 179.25 180.19 1r57 h LYS 79 N 0.42 1.13 -0.20 0.00 3.11 -0.70 0.02 116.57 120.34 1r57 h LYS 79 Ca -0.08 -0.07 -0.09 0.00 -2.81 0.00 0.00 60.65 57.61 1r57 h LYS 79 Cb 1.52 -0.25 -0.01 0.00 -1.00 0.00 0.00 32.23 32.48 1r57 h LYS 79 CO 0.17 0.75 -0.25 1.25 -2.81 0.00 0.00 179.45 178.56 1r57 h HIS 80 N 1.16 0.41 -0.10 1.91 2.76 -0.73 -0.63 115.15 119.93 1r57 h HIS 80 Ca 0.40 -0.08 -0.15 0.00 -2.20 0.00 0.00 60.37 58.34 1r57 h HIS 80 Cb 0.09 -0.10 0.01 0.00 1.55 0.00 0.00 27.41 28.96 1r57 h HIS 80 CO -0.01 0.60 -0.54 0.52 -1.30 0.00 0.00 177.93 177.20 1r57 h MET 81 N 0.33 0.55 -0.04 5.26 2.86 -1.13 -1.69 114.93 121.08 1r57 h MET 81 Ca 0.05 -0.45 -0.06 0.00 -2.06 0.00 0.00 59.70 57.18 1r57 h MET 81 Cb 0.62 0.09 -0.01 0.00 0.06 0.00 0.00 31.60 32.37 1r57 h MET 81 CO 0.04 1.08 -0.26 -0.07 1.06 0.00 0.00 176.91 178.77 1r57 h LEU 82 N 0.16 0.06 0.00 1.22 3.38 -0.89 -2.51 115.31 116.73 1r57 h LEU 82 Ca -0.04 -0.02 -0.12 0.00 0.09 0.00 0.00 57.88 57.80 1r57 h LEU 82 Cb 1.18 -0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.90 1r57 h LEU 82 CO 0.11 0.32 -0.57 -0.08 0.09 0.00 0.00 178.44 178.31 1r57 h GLU 83 N 0.06 0.00 -0.14 1.13 4.81 -1.07 -3.32 114.58 116.06 1r57 h GLU 83 Ca 0.01 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.14 1r57 h GLU 83 Cb 0.49 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.85 1r57 h GLU 83 CO 0.03 0.53 -0.35 -0.22 -0.73 0.00 0.00 179.01 178.28 1r57 h LYS 84 N 0.00 0.28 -4.94 1.92 3.64 -0.84 -3.40 116.57 113.24 1r57 h LYS 84 Ca -0.01 -0.12 -0.66 0.00 -1.27 0.00 0.00 60.65 58.59 1r57 h LYS 84 Cb 1.42 -0.01 -0.36 0.00 -0.41 0.00 0.00 32.23 32.87 1r57 h LYS 84 CO 0.07 0.60 -0.84 -2.00 -2.27 0.00 0.00 179.45 175.01 1r57 s GLU 85 N -4.27 2.67 0.00 1.90 2.12 -1.22 -4.98 118.70 114.91 1r57 s GLU 85 Ca -0.05 -0.93 0.17 0.00 0.36 0.00 0.00 54.97 54.52 1r57 s GLU 85 Cb 0.14 -2.59 0.99 0.00 0.26 0.00 0.00 34.13 32.92 1r57 s GLU 85 CO 0.77 -0.32 1.53 -0.25 -0.54 0.00 0.00 175.26 176.46 1r57 n ASP 86 N 4.60 0.00 0.15 -1.70 8.00 -1.26 -2.61 116.55 123.73 1r57 n ASP 86 Ca -0.18 -1.19 0.13 0.00 0.71 0.00 0.00 54.79 54.26 1r57 n ASP 86 Cb 0.48 0.00 0.46 0.00 -0.02 0.00 0.00 41.12 42.04 1r57 n ASP 86 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 1r57 h SER 87 N 0.00 0.00 -0.04 -2.24 0.02 -1.94 -3.08 113.55 106.27 1r57 h SER 87 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1r57 h SER 87 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 1r57 h SER 87 CO 0.00 0.00 0.00 -1.22 -1.14 0.00 0.00 176.83 174.47 1r57 n TYR 88 N -2.47 0.05 0.23 3.45 4.01 -1.07 -4.16 117.16 117.19 1r57 n TYR 88 Ca 0.03 -0.02 0.11 0.00 -0.16 0.00 0.00 57.90 57.86 1r57 n TYR 88 Cb 0.34 0.00 0.57 0.00 -0.31 0.00 0.00 39.34 39.94 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 -0.01 0.16 -0.05 -0.72 6.02 -1.17 0.28 117.38 121.89 1r57 n GLN 89 Ca 0.19 0.58 -0.07 0.00 -0.01 0.00 0.00 57.00 57.69 1r57 n GLN 89 Cb 0.30 -1.94 0.12 0.00 1.02 0.00 0.00 30.24 29.73 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 0.00 0.68 0.00 1.08 3.58 -1.86 -3.36 116.42 116.54 1r57 h ASP 90 Ca 0.00 -0.25 -0.19 0.00 0.42 0.00 0.00 57.03 57.00 1r57 h ASP 90 Cb 0.10 -0.19 -0.03 0.00 1.72 0.00 0.00 39.33 40.93 1r57 h ASP 90 CO 0.00 0.92 -1.74 1.33 -2.88 0.00 0.00 179.24 176.87 1r57 n VAL 91 N -4.10 0.74 -2.81 2.25 0.24 -0.65 -4.92 118.33 109.09 1r57 n VAL 91 Ca -0.00 -0.30 -0.43 0.00 -2.04 0.00 0.00 64.34 61.57 1r57 n VAL 91 Cb 0.44 -0.94 -0.04 0.00 -1.47 0.00 0.00 33.84 31.84 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 -2.26 3.02 0.00 6.34 5.04 0.14 -0.12 117.35 129.52 1r57 s TYR 92 Ca -0.16 0.65 0.00 0.00 -2.44 0.00 0.00 57.07 55.12 1r57 s TYR 92 Cb 0.04 -3.76 0.00 0.00 0.35 0.00 0.00 41.96 38.59 1r57 s TYR 92 CO 0.31 -0.92 0.00 1.28 -1.34 0.00 0.00 175.55 174.88 1r57 n LEU 93 N 6.92 0.70 -0.72 6.97 4.77 -1.06 -4.15 117.00 130.43 1r57 n LEU 93 Ca 0.07 0.22 0.00 0.00 -0.03 0.00 0.00 56.01 56.27 1r57 n LEU 93 Cb 0.48 -0.33 0.00 0.00 -2.33 0.00 0.00 43.42 41.25 1r57 n LEU 93 CO 0.60 -0.33 0.00 0.61 -1.33 0.00 0.00 177.39 176.95 1r57 n GLY 94 N 2.07 -2.68 3.37 -0.72 0.00 -1.26 -4.98 105.19 100.99 1r57 n GLY 94 Ca 0.00 -0.70 -0.44 0.00 0.00 0.00 0.00 46.02 44.88 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 5.60 0.19 0.99 1.02 -1.26 -4.93 118.68 120.29 1r57 s LEU 95 Ca 0.00 -1.39 -0.10 0.00 0.02 0.00 0.00 54.13 52.66 1r57 s LEU 95 Cb 0.00 -2.16 0.11 0.00 0.02 0.00 0.00 46.19 44.16 1r57 s LEU 95 CO 0.00 -0.65 1.75 1.05 0.02 0.00 0.00 176.35 178.52 1r57 h GLU 96 N 8.72 1.03 0.00 1.70 4.11 -1.94 -3.45 114.58 124.74 1r57 h GLU 96 Ca -0.28 -0.19 0.00 0.00 0.07 0.00 0.00 59.36 58.96 1r57 h GLU 96 Cb 1.11 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 30.19 1r57 h GLU 96 CO 0.87 0.86 0.00 1.58 0.07 0.00 0.00 179.01 182.39 1r57 n HIS 97 N -4.38 0.00 0.28 2.06 -0.00 -1.26 -3.94 115.22 107.98 1r57 n HIS 97 Ca 0.05 0.00 -0.11 0.00 0.46 0.00 0.00 57.72 58.12 1r57 n HIS 97 Cb 0.18 0.00 -0.05 0.00 -0.12 0.00 0.00 29.99 30.00 1r57 n HIS 97 CO 0.00 0.00 0.00 1.25 0.46 0.00 0.00 176.34 178.05 1r57 h HIS 98 N 0.00 -0.66 -3.18 1.57 -0.00 -2.05 -3.35 115.15 107.48 1r57 h HIS 98 Ca 0.00 -0.02 -0.58 0.00 -0.00 0.00 0.00 60.37 59.78 1r57 h HIS 98 Cb 0.00 0.22 -0.06 0.00 -0.00 0.00 0.00 27.41 27.56 1r57 h HIS 98 CO 0.00 -0.41 0.79 -3.38 -0.00 0.00 0.00 177.93 174.93 1r57 s HIS 99 N -4.40 3.27 -0.23 5.26 0.00 -1.25 -5.01 115.29 112.92 1r57 s HIS 99 Ca -0.10 1.34 -0.01 0.00 -3.00 0.00 0.00 55.06 53.29 1r57 s HIS 99 Cb 0.01 -3.41 0.07 0.00 -4.00 0.00 0.00 32.58 25.24 1r57 s HIS 99 CO 0.31 -0.58 0.00 -3.38 -1.00 0.00 0.00 174.74 170.09 1r57 s HIS 100 N 3.35 1.82 -1.70 0.38 -3.43 -1.26 -4.66 115.29 109.79 1r57 s HIS 100 Ca 0.44 -1.45 -0.01 0.00 -0.80 0.00 0.00 55.06 53.24 1r57 s HIS 100 Cb -0.14 -1.43 0.00 0.00 -1.43 0.00 0.00 32.58 29.59 1r57 s HIS 100 CO 0.10 -0.73 0.17 0.72 -2.00 0.00 0.00 174.74 173.00 1r57 n HIS 101 N 4.83 -1.26 0.10 0.38 8.25 -1.26 -5.10 115.22 121.15 1r57 n HIS 101 Ca -0.09 0.15 0.01 0.00 -0.26 0.00 0.00 57.72 57.53 1r57 n HIS 101 Cb 0.45 -4.10 0.01 0.00 1.12 0.00 0.00 29.99 27.47 1r57 n HIS 101 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56