#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 -4.58 -4.61 6.12 7.64 -1.26 -4.89 113.62 112.04 1r57 n SER 2 Ca 0.00 1.34 -0.43 0.00 1.01 0.00 0.00 58.87 60.79 1r57 n SER 2 Cb 0.00 -4.51 -0.02 0.00 -1.01 0.00 0.00 64.21 58.67 1r57 n SER 2 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1r57 s ASN 3 N -0.52 6.58 0.16 6.43 0.01 0.12 -4.84 114.94 122.88 1r57 s ASN 3 Ca -0.12 0.80 0.24 0.00 -0.71 0.00 0.00 52.86 53.07 1r57 s ASN 3 Cb 0.01 -2.54 0.30 0.00 0.41 0.00 0.00 41.25 39.43 1r57 s ASN 3 CO 0.32 -1.24 1.31 -0.07 -1.51 0.00 0.00 177.10 175.91 1r57 h LEU 4 N 11.34 0.00 -9.74 0.60 3.38 -1.90 -3.35 115.31 115.64 1r57 h LEU 4 Ca -0.25 -0.14 -0.55 0.00 0.09 0.00 0.00 57.88 57.02 1r57 h LEU 4 Cb 1.08 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.79 1r57 h LEU 4 CO 1.08 0.07 0.02 -0.70 0.09 0.00 0.00 178.44 179.01 1r57 s GLU 5 N -3.21 4.25 -0.25 1.13 2.12 -1.26 -4.99 118.70 116.50 1r57 s GLU 5 Ca 0.05 0.81 -0.28 0.00 0.36 0.00 0.00 54.97 55.90 1r57 s GLU 5 Cb 0.12 -3.15 -0.06 0.00 0.26 0.00 0.00 34.13 31.30 1r57 s GLU 5 CO 0.72 0.57 2.24 -0.89 -0.54 0.00 0.00 175.26 177.37 1r57 n ILE 6 N 1.44 0.30 -2.61 -3.70 5.41 -1.26 -4.88 119.36 114.06 1r57 n ILE 6 Ca -0.08 -0.47 -0.43 0.00 1.00 0.00 0.00 62.75 62.77 1r57 n ILE 6 Cb 0.50 -2.51 -0.02 0.00 -0.71 0.00 0.00 39.64 36.90 1r57 n ILE 6 CO 0.00 0.00 0.00 -0.75 0.00 0.00 0.00 176.55 175.80 1r57 s LYS 7 N 6.50 4.02 -0.22 0.38 2.47 -0.60 -4.92 119.74 127.37 1r57 s LYS 7 Ca 1.02 1.06 -0.19 0.00 -1.56 0.00 0.00 55.97 56.30 1r57 s LYS 7 Cb -0.37 -3.77 -0.03 0.00 -1.46 0.00 0.00 37.83 32.21 1r57 s LYS 7 CO 0.36 -0.96 0.56 -0.65 0.16 0.00 0.00 175.35 174.81 1r57 s GLN 8 N 3.78 4.17 0.00 4.03 -0.21 -1.26 -1.76 119.66 128.40 1r57 s GLN 8 Ca 0.47 0.47 0.00 0.00 0.02 0.00 0.00 55.36 56.32 1r57 s GLN 8 Cb -0.12 -3.59 0.00 0.00 1.00 0.00 0.00 33.01 30.29 1r57 s GLN 8 CO 0.18 -0.24 0.00 0.41 -2.12 0.00 0.00 175.29 173.52 1r57 n GLY 9 N 3.98 5.26 3.55 3.09 0.00 0.23 -5.02 105.19 116.27 1r57 n GLY 9 Ca -0.03 -1.88 -0.27 0.00 0.00 0.00 0.00 46.02 43.84 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 -0.68 1.89 -1.79 1.61 8.01 -1.26 -2.75 118.70 123.72 1r57 s GLU 10 Ca 0.00 1.03 0.00 0.00 0.01 0.00 0.00 54.97 56.01 1r57 s GLU 10 Cb 0.00 -4.67 0.00 0.00 -4.31 0.00 0.00 34.13 25.15 1r57 s GLU 10 CO 0.00 -3.77 0.00 0.09 0.01 0.00 0.00 175.26 171.59 1r57 n ASN 11 N 17.07 -4.89 -3.87 -0.19 3.02 -1.26 -4.93 115.26 120.21 1r57 n ASN 11 Ca 0.41 0.32 -0.11 0.00 -0.03 0.00 0.00 54.58 55.17 1r57 n ASN 11 Cb 0.50 -4.29 -0.12 0.00 -0.61 0.00 0.00 39.78 35.26 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 -3.99 0.24 -0.14 3.52 -2.85 -1.11 -2.23 119.74 113.17 1r57 s LYS 12 Ca 0.00 -0.14 -0.01 0.00 -1.00 0.00 0.00 55.97 54.82 1r57 s LYS 12 Cb 0.00 0.10 -0.01 0.00 -2.06 0.00 0.00 37.83 35.86 1r57 s LYS 12 CO 0.00 -0.05 -0.12 -0.06 0.10 0.00 0.00 175.35 175.23 1r57 s PHE 13 N -0.60 2.84 0.04 1.78 0.08 -0.39 -0.60 117.98 121.13 1r57 s PHE 13 Ca -0.07 -0.70 -0.03 0.00 0.12 0.00 0.00 56.93 56.25 1r57 s PHE 13 Cb -0.04 -1.89 -0.02 0.00 -0.57 0.00 0.00 43.02 40.50 1r57 s PHE 13 CO 0.00 -0.26 0.04 1.52 -0.10 0.00 0.00 175.22 176.42 1r57 s TYR 14 N 0.53 0.31 -0.07 0.36 1.13 -0.72 -0.55 117.35 118.33 1r57 s TYR 14 Ca -0.08 -0.70 0.02 0.00 -1.41 0.00 0.00 57.07 54.90 1r57 s TYR 14 Cb -0.16 -0.23 0.02 0.00 -1.10 0.00 0.00 41.96 40.50 1r57 s TYR 14 CO 0.04 -0.35 -0.10 0.42 -2.51 0.00 0.00 175.55 173.04 1r57 s ILE 15 N -2.95 1.02 -0.27 -3.49 1.01 -0.16 -1.56 121.20 114.80 1r57 s ILE 15 Ca -0.02 -0.39 0.00 0.00 0.00 0.00 0.00 60.65 60.24 1r57 s ILE 15 Cb 0.01 -0.96 0.00 0.00 0.01 0.00 0.00 42.46 41.52 1r57 s ILE 15 CO -0.06 0.34 0.00 0.61 0.00 0.00 0.00 174.94 175.82 1r57 n GLY 16 N 4.05 -1.25 0.07 6.18 0.00 -1.26 -0.20 105.19 112.79 1r57 n GLY 16 Ca -0.21 -0.83 -0.08 0.00 0.00 0.00 0.00 46.02 44.90 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 0.00 -4.96 1.61 3.58 -1.91 0.36 116.42 115.10 1r57 h ASP 17 Ca 0.00 -0.00 0.01 0.00 0.42 0.00 0.00 57.03 57.46 1r57 h ASP 17 Cb 0.00 -0.00 -0.12 0.00 1.72 0.00 0.00 39.33 40.93 1r57 h ASP 17 CO 0.00 1.00 0.25 -0.62 -2.88 0.00 0.00 179.24 176.99 1r57 s ASP 18 N -6.29 -0.51 0.30 2.28 2.15 -1.26 -4.34 116.67 109.00 1r57 s ASP 18 Ca -0.03 -0.06 0.25 0.00 0.43 0.00 0.00 52.55 53.14 1r57 s ASP 18 Cb 0.09 0.58 1.07 0.00 -0.30 0.00 0.00 42.92 44.36 1r57 s ASP 18 CO 0.82 -0.96 1.75 -0.08 -0.17 0.00 0.00 175.17 176.53 1r57 h GLU 19 N 2.00 0.00 0.00 4.34 4.81 -2.00 -1.45 114.58 122.28 1r57 h GLU 19 Ca -0.31 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.92 1r57 h GLU 19 Cb 1.30 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.68 1r57 h GLU 19 CO 0.36 0.00 0.00 -0.97 -0.73 0.00 0.00 179.01 177.67 1r57 h ASN 20 N 0.00 0.00 -0.73 1.04 -1.24 -2.02 -3.38 115.58 109.25 1r57 h ASN 20 Ca 0.00 0.00 -0.14 0.00 0.71 0.00 0.00 56.30 56.87 1r57 h ASN 20 Cb 0.34 0.00 -0.16 0.00 0.73 0.00 0.00 38.32 39.24 1r57 h ASN 20 CO 0.00 0.00 -0.45 -3.20 -1.29 0.00 0.00 177.43 172.49 1r57 n ASN 21 N -2.41 -3.14 -4.83 1.15 5.15 -0.56 -5.14 115.26 105.47 1r57 n ASN 21 Ca 0.03 -2.78 -0.33 0.00 -0.60 0.00 0.00 54.58 50.90 1r57 n ASN 21 Cb 0.31 1.66 -0.07 0.00 -0.53 0.00 0.00 39.78 41.15 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 0.84 3.11 -0.19 5.20 0.00 -1.12 -3.96 121.76 125.64 1r57 s ALA 22 Ca 0.30 0.31 0.16 0.00 0.00 0.00 0.00 51.96 52.72 1r57 s ALA 22 Cb 0.06 -3.05 0.08 0.00 0.00 0.00 0.00 23.12 20.20 1r57 s ALA 22 CO -0.09 0.18 1.41 -0.07 0.00 0.00 0.00 175.76 177.20 1r57 h LEU 23 N 2.00 0.00 -6.95 0.00 3.38 -0.91 -3.44 115.31 109.40 1r57 h LEU 23 Ca -0.49 0.00 0.07 0.00 0.09 0.00 0.00 57.88 57.55 1r57 h LEU 23 Cb 1.18 0.00 -0.22 0.00 0.09 0.00 0.00 40.66 41.70 1r57 h LEU 23 CO 0.62 0.45 0.09 0.00 0.09 0.00 0.00 178.44 179.69 1r57 s ALA 24 N -2.99 -2.09 -0.08 1.53 0.00 -1.02 0.01 121.76 117.13 1r57 s ALA 24 Ca 0.04 2.32 0.02 0.00 0.00 0.00 0.00 51.96 54.34 1r57 s ALA 24 Cb 0.07 -1.63 0.02 0.00 0.00 0.00 0.00 23.12 21.58 1r57 s ALA 24 CO 0.74 -0.55 -0.11 -1.83 0.00 0.00 0.00 175.76 174.01 1r57 s GLU 25 N 1.93 1.71 -0.17 0.00 -1.05 0.27 -0.99 118.70 120.40 1r57 s GLU 25 Ca -0.08 -0.39 -0.01 0.00 -0.15 0.00 0.00 54.97 54.33 1r57 s GLU 25 Cb -0.06 -1.49 -0.01 0.00 -0.44 0.00 0.00 34.13 32.13 1r57 s GLU 25 CO -0.18 -0.05 -0.11 -1.50 0.95 0.00 0.00 175.26 174.37 1r57 s ILE 26 N 0.93 3.06 -0.09 1.83 2.07 0.28 -0.11 121.20 129.17 1r57 s ILE 26 Ca -0.09 -0.63 -0.01 0.00 -1.41 0.00 0.00 60.65 58.51 1r57 s ILE 26 Cb -0.15 -2.33 -0.03 0.00 0.13 0.00 0.00 42.46 40.08 1r57 s ILE 26 CO 0.01 0.49 -0.04 0.42 -1.91 0.00 0.00 174.94 173.90 1r57 s THR 27 N 0.87 3.89 0.02 4.00 -4.23 -1.03 -1.27 115.64 117.91 1r57 s THR 27 Ca -0.03 -0.39 0.01 0.00 -1.18 0.00 0.00 61.69 60.10 1r57 s THR 27 Cb -0.15 -2.63 -0.02 0.00 1.34 0.00 0.00 72.50 71.04 1r57 s THR 27 CO 0.00 0.57 -0.06 -0.72 -0.54 0.00 0.00 174.62 173.88 1r57 s TYR 28 N -0.53 0.49 -0.02 3.99 1.13 -0.95 -1.84 117.35 119.62 1r57 s TYR 28 Ca 0.08 -0.38 -0.22 0.00 -1.41 0.00 0.00 57.07 55.14 1r57 s TYR 28 Cb -0.12 -0.31 0.04 0.00 -1.10 0.00 0.00 41.96 40.48 1r57 s TYR 28 CO 0.02 -0.08 0.47 -0.98 -2.51 0.00 0.00 175.55 172.46 1r57 s ARG 29 N -1.14 0.84 -0.22 -3.49 1.70 -1.02 -4.77 118.95 110.86 1r57 s ARG 29 Ca -0.08 -0.02 -0.27 0.00 -0.47 0.00 0.00 55.73 54.89 1r57 s ARG 29 Cb -0.08 0.39 -0.00 0.00 -0.57 0.00 0.00 34.95 34.69 1r57 s ARG 29 CO -0.00 -0.25 0.92 -0.06 -1.08 0.00 0.00 175.30 174.83 1r57 s PHE 30 N -1.34 3.35 -0.08 5.89 0.40 -1.26 -1.45 117.98 123.49 1r57 s PHE 30 Ca -0.12 1.31 -0.13 0.00 -0.60 0.00 0.00 56.93 57.39 1r57 s PHE 30 Cb -0.03 -3.13 -0.29 0.00 0.51 0.00 0.00 43.02 40.08 1r57 s PHE 30 CO 0.06 -0.39 0.61 -0.39 0.70 0.00 0.00 175.22 175.81 1r57 h VAL 31 N 5.37 0.98 0.00 -0.44 -1.51 -1.68 -3.49 116.25 115.49 1r57 h VAL 31 Ca -0.23 -2.45 0.00 0.00 -1.23 0.00 0.00 66.70 62.79 1r57 h VAL 31 Cb 1.09 2.74 0.00 0.00 -2.13 0.00 0.00 31.29 32.99 1r57 h VAL 31 CO 0.91 0.78 0.00 0.47 -1.23 0.00 0.00 177.57 178.50 1r57 n ASP 32 N -3.76 0.00 0.00 4.19 8.00 -1.26 -5.08 116.55 118.64 1r57 n ASP 32 Ca -0.25 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.25 1r57 n ASP 32 Cb 0.98 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 42.08 1r57 n ASP 32 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1r57 n ASN 33 N -0.66 0.00 -0.30 -2.24 4.05 -1.26 -4.86 115.26 109.99 1r57 n ASN 33 Ca 0.00 0.00 0.03 0.00 0.45 0.00 0.00 54.58 55.06 1r57 n ASN 33 Cb 0.00 0.00 0.05 0.00 1.23 0.00 0.00 39.78 41.06 1r57 n ASN 33 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 177.26 174.80 1r57 n ASN 34 N -1.32 1.97 -4.60 1.20 3.02 -1.26 -4.98 115.26 109.29 1r57 n ASN 34 Ca 0.00 -1.60 -0.41 0.00 -0.03 0.00 0.00 54.58 52.54 1r57 n ASN 34 Cb 0.00 -0.06 -0.06 0.00 -0.61 0.00 0.00 39.78 39.05 1r57 n ASN 34 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 1r57 s GLU 35 N -0.74 3.92 -0.18 3.52 8.01 -1.26 -0.23 118.70 131.74 1r57 s GLU 35 Ca 0.10 0.35 -0.03 0.00 0.01 0.00 0.00 54.97 55.40 1r57 s GLU 35 Cb 0.06 -3.72 -0.01 0.00 -4.31 0.00 0.00 34.13 26.14 1r57 s GLU 35 CO 0.08 -0.57 -0.07 0.96 0.01 0.00 0.00 175.26 175.66 1r57 s ILE 36 N 2.64 3.32 -0.15 -1.63 -4.36 -0.05 -1.56 121.20 119.41 1r57 s ILE 36 Ca 0.26 -0.54 -0.07 0.00 -0.26 0.00 0.00 60.65 60.05 1r57 s ILE 36 Cb -0.15 -2.46 -0.04 0.00 1.25 0.00 0.00 42.46 41.06 1r57 s ILE 36 CO 0.12 0.47 0.09 0.54 0.24 0.00 0.00 174.94 176.39 1r57 s ASN 37 N 0.94 5.92 -0.81 4.36 4.22 -0.53 -1.10 114.94 127.94 1r57 s ASN 37 Ca -0.01 0.25 -0.24 0.00 -2.14 0.00 0.00 52.86 50.72 1r57 s ASN 37 Cb -0.15 -1.94 0.05 0.00 1.28 0.00 0.00 41.25 40.50 1r57 s ASN 37 CO 0.00 0.29 1.26 -0.63 -2.04 0.00 0.00 177.10 175.98 1r57 s ILE 38 N -0.33 3.96 0.10 0.54 1.01 0.01 -2.44 121.20 124.05 1r57 s ILE 38 Ca 0.10 -0.20 -0.32 0.00 0.00 0.00 0.00 60.65 60.23 1r57 s ILE 38 Cb -0.12 -4.90 -0.12 0.00 0.01 0.00 0.00 42.46 37.33 1r57 s ILE 38 CO 0.01 -1.78 1.59 -0.78 0.00 0.00 0.00 174.94 173.98 1r57 h ASP 39 N 9.79 -1.22 -4.57 3.58 3.58 -1.69 -2.05 116.42 123.84 1r57 h ASP 39 Ca -0.12 0.12 -0.12 0.00 0.42 0.00 0.00 57.03 57.33 1r57 h ASP 39 Cb 1.04 0.44 -0.22 0.00 1.72 0.00 0.00 39.33 42.31 1r57 h ASP 39 CO 1.29 -0.53 -0.25 -1.38 -2.88 0.00 0.00 179.24 175.49 1r57 s HIS 40 N -5.92 -0.29 -0.73 0.28 -3.43 -1.26 -3.92 115.29 100.02 1r57 s HIS 40 Ca -0.17 0.59 -0.01 0.00 -0.80 0.00 0.00 55.06 54.67 1r57 s HIS 40 Cb 0.06 0.13 0.18 0.00 -1.43 0.00 0.00 32.58 31.53 1r57 s HIS 40 CO 0.63 -0.33 0.56 0.99 -2.00 0.00 0.00 174.74 174.59 1r57 s THR 41 N -0.75 3.81 -1.19 -5.38 2.01 -1.26 -2.46 115.64 110.42 1r57 s THR 41 Ca -0.08 -3.46 -0.21 0.00 0.31 0.00 0.00 61.69 58.25 1r57 s THR 41 Cb -0.04 -3.44 0.02 0.00 0.01 0.00 0.00 72.50 69.05 1r57 s THR 41 CO 0.03 -0.97 1.74 -0.83 -0.69 0.00 0.00 174.62 173.91 1r57 s GLY 42 N 0.09 1.13 -0.14 4.40 0.00 0.85 -4.86 107.32 108.79 1r57 s GLY 42 Ca 0.22 -2.51 -0.03 0.00 0.00 0.00 0.00 44.72 42.40 1r57 s GLY 42 CO -0.08 2.96 -0.04 0.14 0.00 0.00 0.00 173.10 176.08 1r57 s VAL 43 N 6.32 3.87 -0.01 1.40 1.01 -1.26 -0.56 120.40 131.17 1r57 s VAL 43 Ca 0.57 -0.38 -0.20 0.00 0.00 0.00 0.00 61.98 61.97 1r57 s VAL 43 Cb 0.01 -2.67 -0.05 0.00 0.00 0.00 0.00 36.38 33.67 1r57 s VAL 43 CO 0.05 0.52 0.57 -0.55 0.00 0.00 0.00 175.10 175.69 1r57 s SER 44 N 0.08 6.94 -0.10 3.32 0.15 0.10 -4.96 113.70 119.24 1r57 s SER 44 Ca -0.01 1.12 0.16 0.00 0.70 0.00 0.00 55.95 57.93 1r57 s SER 44 Cb -0.14 -2.35 0.64 0.00 -1.71 0.00 0.00 66.02 62.47 1r57 s SER 44 CO 0.03 0.11 1.53 -0.90 1.20 0.00 0.00 173.24 175.21 1r57 n ASP 45 N 2.73 4.26 -0.34 5.45 5.75 -1.26 -3.20 116.55 129.94 1r57 n ASP 45 Ca -0.07 -2.37 -0.04 0.00 -0.01 0.00 0.00 54.79 52.30 1r57 n ASP 45 Cb 0.51 -0.54 0.09 0.00 -1.03 0.00 0.00 41.12 40.15 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 3.68 1.26 0.00 0.11 4.39 -1.95 -3.43 114.58 118.64 1r57 h GLU 46 Ca 0.00 -0.14 0.00 0.00 0.34 0.00 0.00 59.36 59.56 1r57 h GLU 46 Cb 1.30 -0.25 0.00 0.00 -0.10 0.00 0.00 28.75 29.70 1r57 h GLU 46 CO 0.20 0.91 0.00 -0.11 -1.16 0.00 0.00 179.01 178.85 1r57 n LEU 47 N -4.34 0.00 -4.57 1.33 0.00 -1.26 -5.14 117.00 103.02 1r57 n LEU 47 Ca 0.10 0.00 -0.30 0.00 0.00 0.00 0.00 56.01 55.81 1r57 n LEU 47 Cb 0.09 0.00 0.25 0.00 0.00 0.00 0.00 43.42 43.75 1r57 n LEU 47 CO 0.39 0.00 0.61 -0.83 0.00 0.00 0.00 177.39 177.55 1r57 s GLY 48 N -0.95 1.57 0.00 -3.96 0.00 -1.20 -4.16 107.32 98.63 1r57 s GLY 48 Ca 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 44.72 43.75 1r57 s GLY 48 CO 0.00 -0.06 0.00 0.61 0.00 0.00 0.00 173.10 173.65 1r57 n GLY 49 N -0.77 2.51 0.25 0.20 0.00 -1.26 -4.50 105.19 101.61 1r57 n GLY 49 Ca 0.14 -0.56 -0.08 0.00 0.00 0.00 0.00 46.02 45.51 1r57 n GLY 49 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1r57 h GLN 50 N 0.00 -0.31 0.00 1.61 4.20 -1.93 -1.74 115.11 116.95 1r57 h GLN 50 Ca 0.00 0.02 -0.24 0.00 0.06 0.00 0.00 58.65 58.49 1r57 h GLN 50 Cb 0.00 0.07 -0.04 0.00 0.30 0.00 0.00 27.48 27.80 1r57 h GLN 50 CO 0.00 -0.20 -1.92 0.41 -0.67 0.00 0.00 178.83 176.45 1r57 n GLY 51 N -1.23 -0.67 0.29 3.46 0.00 -1.26 -4.55 105.19 101.23 1r57 n GLY 51 Ca -0.03 -0.23 -0.05 0.00 0.00 0.00 0.00 46.02 45.71 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 1.24 0.31 1.61 2.07 -1.92 -2.05 116.25 117.51 1r57 h VAL 52 Ca -0.35 -0.99 -0.02 0.00 0.82 0.00 0.00 66.70 66.16 1r57 h VAL 52 Cb 1.79 0.83 0.00 0.00 -1.52 0.00 0.00 31.29 32.39 1r57 h VAL 52 CO 0.02 0.35 -0.15 1.23 0.02 0.00 0.00 177.57 179.04 1r57 h GLY 53 N 0.98 -0.43 2.00 2.17 0.00 -1.55 -1.98 103.07 104.25 1r57 h GLY 53 Ca 0.15 0.16 -0.04 0.00 0.00 0.00 0.00 47.33 47.61 1r57 h GLY 53 CO 0.02 -0.16 -0.18 0.50 0.00 0.00 0.00 176.54 176.72 1r57 h LYS 54 N -0.52 0.00 0.14 4.80 1.57 -1.69 -1.85 116.57 119.02 1r57 h LYS 54 Ca -0.04 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.73 1r57 h LYS 54 Cb 0.39 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.70 1r57 h LYS 54 CO 0.07 0.18 -0.07 -0.22 -0.57 0.00 0.00 179.45 178.85 1r57 h LYS 55 N 0.00 -0.18 -0.51 3.15 3.64 -1.06 0.39 116.57 122.01 1r57 h LYS 55 Ca -0.00 0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.29 1r57 h LYS 55 Cb 0.73 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.57 1r57 h LYS 55 CO 0.02 0.10 -0.08 -0.07 -2.27 0.00 0.00 179.45 177.15 1r57 h LEU 56 N -0.45 0.92 -0.63 5.20 3.38 -1.31 -2.68 115.31 119.73 1r57 h LEU 56 Ca -0.02 -0.28 -0.03 0.00 0.09 0.00 0.00 57.88 57.64 1r57 h LEU 56 Cb 0.36 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.84 1r57 h LEU 56 CO 0.03 1.02 0.26 0.25 0.09 0.00 0.00 178.44 180.09 1r57 h LEU 57 N 0.83 0.86 -0.38 1.67 5.85 -1.26 -2.84 115.31 120.04 1r57 h LEU 57 Ca 0.14 -0.16 0.04 0.00 0.84 0.00 0.00 57.88 58.73 1r57 h LEU 57 Cb 0.61 -0.22 -0.04 0.00 0.37 0.00 0.00 40.66 41.38 1r57 h LEU 57 CO 0.04 0.78 0.16 0.50 -0.34 0.00 0.00 178.44 179.59 1r57 h LYS 58 N 0.87 0.33 -0.76 1.25 3.64 0.07 0.90 116.57 122.88 1r57 h LYS 58 Ca 0.21 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.56 1r57 h LYS 58 Cb 0.19 -0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 31.90 1r57 h LYS 58 CO -0.02 0.22 0.45 0.00 -2.27 0.00 0.00 179.45 177.83 1r57 h ALA 59 N 1.22 1.36 -0.26 5.00 0.00 -1.38 0.34 119.26 125.53 1r57 h ALA 59 Ca 0.17 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 1r57 h ALA 59 Cb 0.11 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1r57 h ALA 59 CO -0.15 0.55 -0.15 0.28 0.00 0.00 0.00 179.25 179.79 1r57 h VAL 60 N 1.05 1.30 -0.77 0.00 2.07 -1.12 -0.44 116.25 118.34 1r57 h VAL 60 Ca 0.27 -1.25 -0.04 0.00 0.82 0.00 0.00 66.70 66.51 1r57 h VAL 60 Cb -0.03 1.54 -0.03 0.00 -1.52 0.00 0.00 31.29 31.25 1r57 h VAL 60 CO -0.05 0.39 0.33 0.58 0.02 0.00 0.00 177.57 178.84 1r57 h VAL 61 N 0.30 1.25 -0.45 2.57 2.07 -0.27 0.16 116.25 121.89 1r57 h VAL 61 Ca 0.06 -0.77 -0.01 0.00 0.82 0.00 0.00 66.70 66.80 1r57 h VAL 61 Cb 0.66 0.32 -0.02 0.00 -1.52 0.00 0.00 31.29 30.73 1r57 h VAL 61 CO 0.04 0.32 0.24 -0.33 0.02 0.00 0.00 177.57 177.86 1r57 h GLU 62 N 1.11 0.62 -0.47 1.57 5.08 -0.24 0.27 114.58 122.53 1r57 h GLU 62 Ca 0.26 -0.08 -0.08 0.00 -1.00 0.00 0.00 59.36 58.46 1r57 h GLU 62 Cb 0.18 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 1r57 h GLU 62 CO -0.03 0.50 -0.04 1.25 -1.00 0.00 0.00 179.01 179.70 1r57 h HIS 63 N 0.58 0.86 -0.30 4.33 2.76 -0.66 0.16 115.15 122.87 1r57 h HIS 63 Ca 0.16 -0.13 -0.08 0.00 -2.20 0.00 0.00 60.37 58.11 1r57 h HIS 63 Cb 0.07 -0.23 -0.01 0.00 1.55 0.00 0.00 27.41 28.79 1r57 h HIS 63 CO -0.02 0.81 -0.12 0.00 -1.30 0.00 0.00 177.93 177.30 1r57 h ALA 64 N 1.22 0.42 -0.50 5.26 0.00 -0.34 -1.52 119.26 123.80 1r57 h ALA 64 Ca 0.14 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1r57 h ALA 64 Cb 0.50 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1r57 h ALA 64 CO 0.03 0.29 0.30 -0.09 0.00 0.00 0.00 179.25 179.78 1r57 h ARG 65 N 0.38 0.69 -0.29 0.00 2.43 -0.20 0.40 114.38 117.79 1r57 h ARG 65 Ca 0.07 -0.06 -0.02 0.00 -0.81 0.00 0.00 59.98 59.16 1r57 h ARG 65 Cb 0.63 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 30.02 1r57 h ARG 65 CO 0.04 0.50 0.11 1.49 -1.51 0.00 0.00 179.97 180.60 1r57 h GLU 66 N 0.67 0.43 -0.16 0.20 4.81 -0.58 -2.81 114.58 117.14 1r57 h GLU 66 Ca 0.18 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.33 1r57 h GLU 66 Cb -0.01 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.31 1r57 h GLU 66 CO -0.03 0.46 0.00 0.09 -0.73 0.00 0.00 179.01 178.79 1r57 n ASN 67 N -4.74 2.02 -3.10 1.04 5.03 -0.58 -4.96 115.26 109.96 1r57 n ASN 67 Ca -0.02 -1.73 -0.02 0.00 0.87 0.00 0.00 54.58 53.67 1r57 n ASN 67 Cb 0.14 -0.10 0.00 0.00 -1.02 0.00 0.00 39.78 38.80 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 0.56 -7.63 -4.63 6.41 5.15 -0.19 -5.05 115.26 109.89 1r57 n ASN 68 Ca 0.17 -0.11 -0.30 0.00 -0.60 0.00 0.00 54.58 53.75 1r57 n ASN 68 Cb 0.40 -5.09 -0.09 0.00 -0.53 0.00 0.00 39.78 34.47 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 -4.01 2.47 -0.08 1.20 1.43 0.12 -4.94 118.68 114.87 1r57 s LEU 69 Ca 0.01 -1.53 0.03 0.00 -1.03 0.00 0.00 54.13 51.61 1r57 s LEU 69 Cb -0.00 -0.71 0.01 0.00 0.03 0.00 0.00 46.19 45.52 1r57 s LEU 69 CO 0.76 -0.69 -0.19 -0.54 0.23 0.00 0.00 176.35 175.92 1r57 s LYS 70 N -3.80 2.42 -0.18 1.70 1.02 0.68 -4.72 119.74 116.86 1r57 s LYS 70 Ca 0.20 -0.66 -0.15 0.00 0.02 0.00 0.00 55.97 55.38 1r57 s LYS 70 Cb 0.05 -1.88 -0.04 0.00 -0.52 0.00 0.00 37.83 35.44 1r57 s LYS 70 CO 0.10 0.11 0.33 0.42 -0.92 0.00 0.00 175.35 175.40 1r57 s ILE 71 N 0.49 5.26 -0.08 2.17 1.01 0.46 -0.87 121.20 129.64 1r57 s ILE 71 Ca -0.17 0.60 0.05 0.00 0.00 0.00 0.00 60.65 61.13 1r57 s ILE 71 Cb -0.17 -3.67 -0.00 0.00 0.01 0.00 0.00 42.46 38.63 1r57 s ILE 71 CO 0.07 0.33 -0.24 0.27 0.00 0.00 0.00 174.94 175.37 1r57 s ILE 72 N 0.84 2.02 -0.34 2.92 -4.36 -0.26 -2.80 121.20 119.22 1r57 s ILE 72 Ca 0.17 -1.02 -0.17 0.00 -0.26 0.00 0.00 60.65 59.38 1r57 s ILE 72 Cb -0.14 -1.73 -0.01 0.00 1.25 0.00 0.00 42.46 41.84 1r57 s ILE 72 CO 0.06 0.56 0.45 0.00 0.24 0.00 0.00 174.94 176.24 1r57 s ALA 73 N 0.12 3.49 -0.13 2.27 0.00 -1.26 -0.81 121.76 125.44 1r57 s ALA 73 Ca -0.12 -1.06 0.17 0.00 0.00 0.00 0.00 51.96 50.95 1r57 s ALA 73 Cb -0.16 -2.92 -0.10 0.00 0.00 0.00 0.00 23.12 19.94 1r57 s ALA 73 CO 0.06 -1.11 0.92 0.77 0.00 0.00 0.00 175.76 176.41 1r57 h SER 74 N 8.42 0.00 -3.12 0.00 0.02 -1.65 -3.46 113.55 113.77 1r57 h SER 74 Ca -0.29 0.00 -0.59 0.00 -0.84 0.00 0.00 61.79 60.07 1r57 h SER 74 Cb 1.13 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 63.62 1r57 h SER 74 CO 0.73 0.55 -0.13 0.00 -1.14 0.00 0.00 176.83 176.84 1r57 h SER 76 N 4.79 0.11 0.08 0.00 0.02 -1.94 -1.19 113.55 115.42 1r57 h SER 76 Ca -0.50 -0.04 -0.00 0.00 -0.84 0.00 0.00 61.79 60.41 1r57 h SER 76 Cb 1.21 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.73 1r57 h SER 76 CO 0.63 0.48 -0.04 0.15 -1.14 0.00 0.00 176.83 176.92 1r57 h PHE 77 N 0.09 -0.10 -0.50 3.45 3.57 -1.94 -1.30 116.94 120.22 1r57 h PHE 77 Ca 0.01 -0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.45 1r57 h PHE 77 Cb 0.72 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.46 1r57 h PHE 77 CO 0.01 0.15 0.08 0.00 -2.23 0.00 0.00 178.31 176.32 1r57 h ALA 78 N 0.56 1.20 -0.05 2.41 0.00 -1.89 -2.88 119.26 118.61 1r57 h ALA 78 Ca -0.01 -0.22 0.03 0.00 0.00 0.00 0.00 54.91 54.71 1r57 h ALA 78 Cb 0.29 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 1r57 h ALA 78 CO 0.02 0.54 -0.11 -0.22 0.00 0.00 0.00 179.25 179.48 1r57 h LYS 79 N 0.75 -0.16 0.00 0.00 1.63 -1.00 -1.17 116.57 116.62 1r57 h LYS 79 Ca 0.16 0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.97 1r57 h LYS 79 Cb 0.34 0.04 0.00 0.00 -0.60 0.00 0.00 32.23 32.00 1r57 h LYS 79 CO 0.01 -0.10 0.00 0.45 -3.45 0.00 0.00 179.45 176.35 1r57 h HIS 80 N -0.16 0.00 0.01 1.91 3.86 -1.04 0.25 115.15 119.99 1r57 h HIS 80 Ca 0.06 0.00 -0.13 0.00 -1.16 0.00 0.00 60.37 59.14 1r57 h HIS 80 Cb 0.24 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.70 1r57 h HIS 80 CO -0.20 0.00 -0.68 0.52 0.86 0.00 0.00 177.93 178.43 1r57 h MET 81 N 0.00 0.02 -0.14 2.45 2.86 -1.26 -3.34 114.93 115.52 1r57 h MET 81 Ca 0.00 -0.04 -0.22 0.00 -2.06 0.00 0.00 59.70 57.38 1r57 h MET 81 Cb 0.36 0.01 0.01 0.00 0.06 0.00 0.00 31.60 32.04 1r57 h MET 81 CO 0.00 1.02 -0.78 -0.07 1.06 0.00 0.00 176.91 178.13 1r57 h LEU 82 N -0.94 0.88 -1.28 1.22 3.38 -0.88 -2.49 115.31 115.19 1r57 h LEU 82 Ca -0.18 -0.58 -0.07 0.00 0.09 0.00 0.00 57.88 57.13 1r57 h LEU 82 Cb 1.20 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.68 1r57 h LEU 82 CO -0.09 1.38 -0.36 -0.08 0.09 0.00 0.00 178.44 179.38 1r57 h GLU 83 N 0.50 0.00 0.01 1.13 4.81 -0.71 -3.26 114.58 117.06 1r57 h GLU 83 Ca -0.05 0.00 -0.36 0.00 -0.13 0.00 0.00 59.36 58.81 1r57 h GLU 83 Cb 1.41 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 30.72 1r57 h GLU 83 CO 0.16 0.36 -2.29 1.63 -0.73 0.00 0.00 179.01 178.14 1r57 n LYS 84 N -4.07 0.68 -3.48 1.92 5.02 -1.22 -4.90 118.16 112.10 1r57 n LYS 84 Ca -0.02 0.09 -0.38 0.00 -2.02 0.00 0.00 58.31 55.99 1r57 n LYS 84 Cb 0.40 -1.57 -0.08 0.00 -0.02 0.00 0.00 35.03 33.75 1r57 n LYS 84 CO 0.00 0.00 0.00 -2.00 -0.52 0.00 0.00 177.40 174.88 1r57 s GLU 85 N -2.52 4.12 0.32 1.97 2.12 -0.94 -4.95 118.70 118.82 1r57 s GLU 85 Ca -0.16 0.02 0.26 0.00 0.36 0.00 0.00 54.97 55.45 1r57 s GLU 85 Cb 0.07 -3.55 0.96 0.00 0.26 0.00 0.00 34.13 31.87 1r57 s GLU 85 CO 0.77 -0.03 1.77 0.38 -0.54 0.00 0.00 175.26 177.61 1r57 h ASP 86 N 7.51 0.00 0.18 -1.70 2.03 -1.90 -3.22 116.42 119.33 1r57 h ASP 86 Ca -0.36 0.00 -0.04 0.00 -0.73 0.00 0.00 57.03 55.90 1r57 h ASP 86 Cb 1.16 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.66 1r57 h ASP 86 CO 0.69 0.00 -0.17 -1.28 -1.03 0.00 0.00 179.24 177.45 1r57 h SER 87 N 0.00 0.00 -0.00 4.15 0.87 -1.93 -2.58 113.55 114.05 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 0.53 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.49 1r57 h SER 87 CO 0.00 0.17 -0.58 -1.22 -0.53 0.00 0.00 176.83 174.67 1r57 n TYR 88 N -4.28 0.00 -2.28 2.24 4.01 -1.21 -4.81 117.16 110.82 1r57 n TYR 88 Ca -0.02 0.00 -0.43 0.00 -0.16 0.00 0.00 57.90 57.29 1r57 n TYR 88 Cb 0.24 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.27 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 -0.98 3.15 0.00 -0.72 6.02 -0.97 -3.75 117.38 120.13 1r57 n GLN 89 Ca 0.04 -3.13 0.00 0.00 -0.01 0.00 0.00 57.00 53.90 1r57 n GLN 89 Cb 0.26 -3.29 0.00 0.00 1.02 0.00 0.00 30.24 28.23 1r57 n GLN 89 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.06 172.58 1r57 n ASP 90 N 6.59 0.00 -0.99 1.08 2.03 -1.26 -4.81 116.55 119.18 1r57 n ASP 90 Ca 0.47 0.00 0.11 0.00 0.52 0.00 0.00 54.79 55.90 1r57 n ASP 90 Cb 0.42 0.03 0.25 0.00 -0.72 0.00 0.00 41.12 41.10 1r57 n ASP 90 CO 0.00 0.00 0.00 1.33 -1.92 0.00 0.00 177.20 176.61 1r57 n VAL 91 N -2.07 0.42 -4.00 5.18 0.24 -1.25 -4.90 118.33 111.95 1r57 n VAL 91 Ca 0.00 -0.63 -0.36 0.00 -2.04 0.00 0.00 64.34 61.30 1r57 n VAL 91 Cb 0.00 0.82 -0.07 0.00 -1.47 0.00 0.00 33.84 33.12 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 -1.58 3.45 -1.04 6.34 5.04 -1.25 -0.40 117.35 127.91 1r57 s TYR 92 Ca 0.37 0.40 -0.21 0.00 -2.44 0.00 0.00 57.07 55.18 1r57 s TYR 92 Cb 0.21 -1.93 0.07 0.00 0.35 0.00 0.00 41.96 40.67 1r57 s TYR 92 CO 0.30 0.59 1.41 -0.51 -1.34 0.00 0.00 175.55 176.01 1r57 s LEU 93 N -0.79 3.91 0.00 6.97 1.43 -1.12 -4.58 118.68 124.50 1r57 s LEU 93 Ca 0.13 -1.73 0.00 0.00 -1.03 0.00 0.00 54.13 51.50 1r57 s LEU 93 Cb -0.12 -2.53 0.00 0.00 0.03 0.00 0.00 46.19 43.57 1r57 s LEU 93 CO 0.03 -1.36 0.00 0.61 0.23 0.00 0.00 176.35 175.86 1r57 n GLY 94 N 6.35 0.07 3.20 -3.19 0.00 -1.26 -5.02 105.19 105.34 1r57 n GLY 94 Ca 0.33 0.39 -0.07 0.00 0.00 0.00 0.00 46.02 46.67 1r57 n GLY 94 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1r57 n LEU 95 N 0.00 -5.88 -4.35 0.99 4.32 -1.26 -4.93 117.00 105.88 1r57 n LEU 95 Ca 0.00 -0.32 -0.46 0.00 -0.02 0.00 0.00 56.01 55.21 1r57 n LEU 95 Cb 0.00 -3.07 -0.03 0.00 -1.62 0.00 0.00 43.42 38.69 1r57 n LEU 95 CO 0.00 -0.68 0.44 -0.70 -1.22 0.00 0.00 177.39 175.23 1r57 s GLU 96 N -3.60 3.33 -0.57 3.23 -6.30 -1.26 -4.99 118.70 108.55 1r57 s GLU 96 Ca 0.10 -1.93 -0.18 0.00 -2.50 0.00 0.00 54.97 50.47 1r57 s GLU 96 Cb -0.02 -4.43 0.12 0.00 0.00 0.00 0.00 34.13 29.80 1r57 s GLU 96 CO 0.77 -1.43 0.62 -3.38 0.02 0.00 0.00 175.26 171.86 1r57 s HIS 97 N 1.43 3.11 0.00 5.30 0.00 -1.26 -5.03 115.29 118.84 1r57 s HIS 97 Ca 0.15 -1.11 -0.30 0.00 -3.00 0.00 0.00 55.06 50.80 1r57 s HIS 97 Cb -0.17 -3.92 -0.05 0.00 -4.00 0.00 0.00 32.58 24.43 1r57 s HIS 97 CO -0.03 -1.18 1.35 -1.58 -1.00 0.00 0.00 174.74 172.31 1r57 s HIS 98 N 2.20 2.98 0.40 0.38 2.46 -1.26 -5.02 115.29 117.43 1r57 s HIS 98 Ca 0.08 0.94 0.08 0.00 0.47 0.00 0.00 55.06 56.62 1r57 s HIS 98 Cb -0.27 -3.60 -0.00 0.00 -0.13 0.00 0.00 32.58 28.58 1r57 s HIS 98 CO 0.05 -2.15 0.49 -1.01 -2.47 0.00 0.00 174.74 169.65 1r57 s HIS 99 N 2.17 2.86 -1.18 3.88 3.76 -1.26 -5.02 115.29 120.51 1r57 s HIS 99 Ca 0.62 -0.38 -0.21 0.00 -0.15 0.00 0.00 55.06 54.95 1r57 s HIS 99 Cb -0.30 -2.22 0.03 0.00 1.11 0.00 0.00 32.58 31.20 1r57 s HIS 99 CO 0.26 -0.23 1.72 -1.01 -0.85 0.00 0.00 174.74 174.62 1r57 s HIS 100 N -2.34 2.50 0.10 1.40 3.76 -1.26 -4.28 115.29 115.17 1r57 s HIS 100 Ca 0.51 -0.90 0.00 0.00 -0.15 0.00 0.00 55.06 54.52 1r57 s HIS 100 Cb -0.08 -4.56 0.00 0.00 1.11 0.00 0.00 32.58 29.05 1r57 s HIS 100 CO 0.31 -1.74 0.00 0.72 -0.85 0.00 0.00 174.74 173.19 1r57 n HIS 101 N 9.98 -0.60 -1.77 1.40 8.25 -1.26 -5.37 115.22 125.85 1r57 n HIS 101 Ca 0.44 0.11 0.00 0.00 -0.26 0.00 0.00 57.72 58.00 1r57 n HIS 101 Cb 0.47 0.25 0.00 0.00 1.12 0.00 0.00 29.99 31.83 1r57 n HIS 101 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56