#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 5.73 -3.61 7.83 2.88 -1.26 -4.90 113.62 120.29 1r57 n SER 2 Ca 0.00 -3.18 -0.01 0.00 -1.33 0.00 0.00 58.87 54.35 1r57 n SER 2 Cb 0.00 -1.39 -0.01 0.00 -0.75 0.00 0.00 64.21 62.06 1r57 n SER 2 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1r57 s ASN 3 N 0.30 -0.05 -1.27 -3.46 4.22 -1.26 -5.06 114.94 108.36 1r57 s ASN 3 Ca 0.35 -0.02 -0.16 0.00 -2.14 0.00 0.00 52.86 50.88 1r57 s ASN 3 Cb 0.01 0.07 0.10 0.00 1.28 0.00 0.00 41.25 42.71 1r57 s ASN 3 CO 0.02 -0.11 1.65 0.18 -2.04 0.00 0.00 177.10 176.80 1r57 n LEU 4 N -0.21 5.07 -4.83 3.54 4.77 -1.26 -4.97 117.00 119.11 1r57 n LEU 4 Ca -0.01 -4.10 -0.36 0.00 -0.03 0.00 0.00 56.01 51.51 1r57 n LEU 4 Cb 0.59 -1.70 -0.06 0.00 -2.33 0.00 0.00 43.42 39.92 1r57 n LEU 4 CO 0.10 0.36 0.27 -1.83 -1.33 0.00 0.00 177.39 174.96 1r57 s GLU 5 N 3.33 4.06 -0.32 3.23 -1.05 -1.26 -5.05 118.70 121.64 1r57 s GLU 5 Ca 0.50 0.60 -0.19 0.00 -0.15 0.00 0.00 54.97 55.73 1r57 s GLU 5 Cb 0.02 -2.96 -0.01 0.00 -0.44 0.00 0.00 34.13 30.74 1r57 s GLU 5 CO 0.05 0.48 0.59 0.42 0.95 0.00 0.00 175.26 177.75 1r57 s ILE 6 N -1.43 4.96 -0.23 1.83 1.01 -1.26 -4.32 121.20 121.77 1r57 s ILE 6 Ca 0.38 0.66 -0.27 0.00 0.00 0.00 0.00 60.65 61.41 1r57 s ILE 6 Cb -0.16 -3.99 0.00 0.00 0.01 0.00 0.00 42.46 38.33 1r57 s ILE 6 CO 0.19 -0.17 0.95 -0.54 0.00 0.00 0.00 174.94 175.37 1r57 s LYS 7 N 2.54 4.24 -0.09 2.79 3.01 0.34 -4.92 119.74 127.65 1r57 s LYS 7 Ca 0.23 1.18 -0.14 0.00 -1.01 0.00 0.00 55.97 56.23 1r57 s LYS 7 Cb -0.15 -3.63 -0.05 0.00 -1.01 0.00 0.00 37.83 32.99 1r57 s LYS 7 CO 0.13 -0.56 0.34 1.14 0.51 0.00 0.00 175.35 176.91 1r57 s GLN 8 N 2.96 4.01 0.08 1.68 0.00 -1.26 -1.81 119.66 125.31 1r57 s GLN 8 Ca 0.40 0.23 -0.02 0.00 -0.00 0.00 0.00 55.36 55.98 1r57 s GLN 8 Cb -0.15 -3.31 0.01 0.00 0.00 0.00 0.00 33.01 29.55 1r57 s GLN 8 CO 0.07 0.49 0.14 0.41 0.00 0.00 0.00 175.29 176.40 1r57 n GLY 9 N 2.54 2.29 3.53 2.60 0.00 -0.22 -5.03 105.19 110.91 1r57 n GLY 9 Ca -0.13 -1.23 -0.37 0.00 0.00 0.00 0.00 46.02 44.29 1r57 n GLY 9 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1r57 n GLU 10 N -0.12 0.71 -1.29 1.61 2.13 -1.26 -2.27 120.64 120.15 1r57 n GLU 10 Ca -0.01 -0.02 -0.10 0.00 0.66 0.00 0.00 57.16 57.69 1r57 n GLU 10 Cb 0.13 -2.86 -0.04 0.00 0.27 0.00 0.00 31.44 28.93 1r57 n GLU 10 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1r57 n ASN 11 N 14.33 -5.38 -3.84 4.31 5.03 -1.26 -4.94 115.26 123.52 1r57 n ASN 11 Ca 0.46 0.25 -0.12 0.00 0.87 0.00 0.00 54.58 56.04 1r57 n ASN 11 Cb 0.39 -3.76 -0.13 0.00 -1.02 0.00 0.00 39.78 35.26 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 -2.73 0.11 -0.16 3.52 -2.85 -0.96 -1.66 119.74 115.02 1r57 s LYS 12 Ca 0.00 0.12 0.02 0.00 -1.00 0.00 0.00 55.97 55.10 1r57 s LYS 12 Cb 0.00 0.05 0.02 0.00 -2.06 0.00 0.00 37.83 35.84 1r57 s LYS 12 CO 0.00 -0.01 -0.20 -0.06 0.10 0.00 0.00 175.35 175.18 1r57 s PHE 13 N 0.03 2.64 0.02 1.78 0.08 -0.08 -1.06 117.98 121.38 1r57 s PHE 13 Ca -0.00 -1.45 0.01 0.00 0.12 0.00 0.00 56.93 55.60 1r57 s PHE 13 Cb -0.01 -1.82 -0.01 0.00 -0.57 0.00 0.00 43.02 40.61 1r57 s PHE 13 CO 0.00 -0.70 -0.03 1.52 -0.10 0.00 0.00 175.22 175.91 1r57 s TYR 14 N 1.11 0.28 -0.23 0.36 1.13 -0.75 -0.76 117.35 118.49 1r57 s TYR 14 Ca -0.00 -0.32 -0.04 0.00 -1.41 0.00 0.00 57.07 55.30 1r57 s TYR 14 Cb -0.14 -0.18 -0.01 0.00 -1.10 0.00 0.00 41.96 40.53 1r57 s TYR 14 CO -0.08 -0.10 -0.03 0.42 -2.51 0.00 0.00 175.55 173.26 1r57 s ILE 15 N -0.86 3.51 0.00 -3.49 1.01 -0.17 -0.51 121.20 120.69 1r57 s ILE 15 Ca -0.08 -0.45 0.00 0.00 0.00 0.00 0.00 60.65 60.12 1r57 s ILE 15 Cb -0.06 -2.61 0.00 0.00 0.01 0.00 0.00 42.46 39.80 1r57 s ILE 15 CO -0.00 0.41 0.00 0.61 0.00 0.00 0.00 174.94 175.95 1r57 n GLY 16 N 4.82 0.01 0.09 6.18 0.00 -1.26 -2.09 105.19 112.93 1r57 n GLY 16 Ca -0.18 -1.12 -0.05 0.00 0.00 0.00 0.00 46.02 44.68 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 -5.22 1.61 3.58 -1.96 -3.47 116.42 110.95 1r57 h ASP 17 Ca 0.00 0.00 -0.23 0.00 0.42 0.00 0.00 57.03 57.22 1r57 h ASP 17 Cb 0.00 0.00 -0.15 0.00 1.72 0.00 0.00 39.33 40.90 1r57 h ASP 17 CO 0.00 0.82 -0.64 -0.62 -2.88 0.00 0.00 179.24 175.92 1r57 s ASP 18 N -6.02 0.51 0.30 2.28 -1.08 -1.26 -5.05 116.67 106.35 1r57 s ASP 18 Ca -0.03 -1.26 0.13 0.00 -0.52 0.00 0.00 52.55 50.87 1r57 s ASP 18 Cb 0.08 0.27 0.42 0.00 -1.46 0.00 0.00 42.92 42.24 1r57 s ASP 18 CO 0.82 -0.73 1.63 -0.33 0.52 0.00 0.00 175.17 177.08 1r57 h GLU 19 N 2.74 0.00 0.21 4.34 5.08 -1.98 -2.67 114.58 122.30 1r57 h GLU 19 Ca -0.36 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 57.99 1r57 h GLU 19 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.47 1r57 h GLU 19 CO 0.59 0.55 -0.10 -0.91 -1.00 0.00 0.00 179.01 178.14 1r57 h ASN 20 N 0.00 -0.24 -0.95 1.42 2.35 -2.01 -3.19 115.58 112.96 1r57 h ASN 20 Ca -0.01 -0.23 -0.55 0.00 -0.55 0.00 0.00 56.30 54.96 1r57 h ASN 20 Cb 1.07 0.06 -0.29 0.00 0.05 0.00 0.00 38.32 39.22 1r57 h ASN 20 CO 0.07 0.12 0.70 0.59 -1.65 0.00 0.00 177.43 177.27 1r57 n ASN 21 N -5.06 5.11 -4.63 5.81 4.13 -1.24 -4.95 115.26 114.42 1r57 n ASN 21 Ca -0.09 -3.60 -0.42 0.00 1.68 0.00 0.00 54.58 52.15 1r57 n ASN 21 Cb 0.24 -0.88 -0.03 0.00 -1.54 0.00 0.00 39.78 37.57 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 -3.32 3.24 0.35 5.41 0.00 -1.01 -4.65 121.76 121.78 1r57 s ALA 22 Ca 0.57 0.99 0.05 0.00 0.00 0.00 0.00 51.96 53.56 1r57 s ALA 22 Cb 0.47 -3.92 0.64 0.00 0.00 0.00 0.00 23.12 20.31 1r57 s ALA 22 CO 0.06 -2.05 1.91 -0.07 0.00 0.00 0.00 175.76 175.61 1r57 h LEU 23 N 12.33 0.50 -7.10 0.00 3.38 -1.73 -3.42 115.31 119.28 1r57 h LEU 23 Ca -0.44 -0.08 -0.04 0.00 0.09 0.00 0.00 57.88 57.41 1r57 h LEU 23 Cb 1.22 -0.13 -0.25 0.00 0.09 0.00 0.00 40.66 41.60 1r57 h LEU 23 CO 0.96 0.53 -0.24 0.00 0.09 0.00 0.00 178.44 179.77 1r57 s ALA 24 N -5.09 -1.44 -0.02 1.53 0.00 -1.16 -0.80 121.76 114.78 1r57 s ALA 24 Ca -0.08 1.84 0.05 0.00 0.00 0.00 0.00 51.96 53.76 1r57 s ALA 24 Cb 0.16 -1.35 -0.01 0.00 0.00 0.00 0.00 23.12 21.92 1r57 s ALA 24 CO 0.76 -0.63 -0.16 -1.83 0.00 0.00 0.00 175.76 173.90 1r57 s GLU 25 N 2.26 1.46 -0.09 0.00 1.03 -1.06 -1.00 118.70 121.30 1r57 s GLU 25 Ca -0.06 -0.57 0.04 0.00 0.03 0.00 0.00 54.97 54.41 1r57 s GLU 25 Cb -0.10 -1.35 -0.00 0.00 -0.80 0.00 0.00 34.13 31.88 1r57 s GLU 25 CO -0.15 0.30 -0.23 -1.50 -1.33 0.00 0.00 175.26 172.34 1r57 s ILE 26 N -0.19 1.98 -0.05 1.83 2.07 0.06 -0.88 121.20 126.01 1r57 s ILE 26 Ca 0.02 -0.98 0.05 0.00 -1.41 0.00 0.00 60.65 58.33 1r57 s ILE 26 Cb -0.08 -1.71 -0.02 0.00 0.13 0.00 0.00 42.46 40.78 1r57 s ILE 26 CO 0.00 0.54 -0.20 0.42 -1.91 0.00 0.00 174.94 173.79 1r57 s THR 27 N 0.26 2.51 -0.01 4.00 -4.23 0.61 -0.90 115.64 117.89 1r57 s THR 27 Ca -0.16 -0.92 0.02 0.00 -1.18 0.00 0.00 61.69 59.45 1r57 s THR 27 Cb -0.17 -1.94 -0.00 0.00 1.34 0.00 0.00 72.50 71.73 1r57 s THR 27 CO 0.08 0.58 -0.06 -0.72 -0.54 0.00 0.00 174.62 173.95 1r57 s TYR 28 N -0.45 0.56 0.00 3.99 1.13 -0.66 -0.77 117.35 121.15 1r57 s TYR 28 Ca 0.05 -0.11 0.05 0.00 -1.41 0.00 0.00 57.07 55.66 1r57 s TYR 28 Cb -0.12 -0.37 -0.02 0.00 -1.10 0.00 0.00 41.96 40.36 1r57 s TYR 28 CO 0.01 -0.02 -0.17 1.03 -2.51 0.00 0.00 175.55 173.90 1r57 s ARG 29 N -0.08 1.30 -0.40 -3.49 0.52 -0.12 -4.74 118.95 111.94 1r57 s ARG 29 Ca 0.01 -0.66 -0.29 0.00 -0.52 0.00 0.00 55.73 54.28 1r57 s ARG 29 Cb -0.03 -1.29 0.01 0.00 0.52 0.00 0.00 34.95 34.16 1r57 s ARG 29 CO -0.00 0.35 1.32 -0.06 0.02 0.00 0.00 175.30 176.92 1r57 s PHE 30 N -0.50 2.57 -0.07 -0.53 0.40 -1.26 -0.67 117.98 117.92 1r57 s PHE 30 Ca 0.06 0.74 -0.19 0.00 -0.60 0.00 0.00 56.93 56.93 1r57 s PHE 30 Cb -0.07 -4.24 -0.30 0.00 0.51 0.00 0.00 43.02 38.92 1r57 s PHE 30 CO -0.00 -1.74 0.77 -0.39 0.70 0.00 0.00 175.22 174.56 1r57 h VAL 31 N 6.29 1.31 0.00 -0.44 -1.51 -1.70 -3.46 116.25 116.74 1r57 h VAL 31 Ca -0.26 -2.49 0.00 0.00 -1.23 0.00 0.00 66.70 62.72 1r57 h VAL 31 Cb 1.09 3.00 0.00 0.00 -2.13 0.00 0.00 31.29 33.25 1r57 h VAL 31 CO 1.08 0.72 0.00 -0.67 -1.23 0.00 0.00 177.57 177.47 1r57 n ASP 32 N -4.02 0.00 0.00 4.19 2.03 -1.25 -5.07 116.55 112.42 1r57 n ASP 32 Ca -0.18 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.13 1r57 n ASP 32 Cb 0.87 -0.02 0.00 0.00 -0.72 0.00 0.00 41.12 41.25 1r57 n ASP 32 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1r57 n ASN 33 N -1.37 0.00 -0.47 1.67 2.85 -1.26 -4.92 115.26 111.76 1r57 n ASN 33 Ca 0.00 0.00 0.12 0.00 -0.11 0.00 0.00 54.58 54.59 1r57 n ASN 33 Cb 0.00 0.00 0.23 0.00 1.24 0.00 0.00 39.78 41.25 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 -1.30 1.73 -4.59 1.20 0.23 -1.26 -4.80 115.26 106.47 1r57 n ASN 34 Ca 0.00 -1.36 -0.43 0.00 -0.53 0.00 0.00 54.58 52.26 1r57 n ASN 34 Cb 0.00 0.22 -0.03 0.00 -2.08 0.00 0.00 39.78 37.89 1r57 n ASN 34 CO 0.00 0.00 0.00 -1.61 -0.93 0.00 0.00 177.26 174.72 1r57 s GLU 35 N -2.35 3.70 -0.16 -3.83 8.01 -1.26 -0.29 118.70 122.52 1r57 s GLU 35 Ca 0.25 0.49 -0.06 0.00 0.01 0.00 0.00 54.97 55.66 1r57 s GLU 35 Cb 0.19 -3.90 -0.04 0.00 -4.31 0.00 0.00 34.13 26.08 1r57 s GLU 35 CO 0.48 -1.30 0.04 0.96 0.01 0.00 0.00 175.26 175.45 1r57 s ILE 36 N 4.20 4.63 -0.14 -1.63 -4.36 0.92 -1.69 121.20 123.13 1r57 s ILE 36 Ca 0.45 -0.10 -0.03 0.00 -0.26 0.00 0.00 60.65 60.71 1r57 s ILE 36 Cb -0.08 -3.05 -0.03 0.00 1.25 0.00 0.00 42.46 40.55 1r57 s ILE 36 CO 0.29 0.50 -0.04 0.54 0.24 0.00 0.00 174.94 176.47 1r57 s ASN 37 N 0.07 4.81 -0.61 4.36 2.20 0.15 -1.11 114.94 124.81 1r57 s ASN 37 Ca 0.04 -0.09 -0.28 0.00 -0.94 0.00 0.00 52.86 51.59 1r57 s ASN 37 Cb -0.12 -1.68 0.02 0.00 -2.00 0.00 0.00 41.25 37.47 1r57 s ASN 37 CO 0.01 0.21 1.30 -0.63 -2.94 0.00 0.00 177.10 175.05 1r57 s ILE 38 N 0.11 3.86 0.03 0.54 1.01 0.92 -0.95 121.20 126.72 1r57 s ILE 38 Ca -0.01 0.70 -0.18 0.00 0.00 0.00 0.00 60.65 61.16 1r57 s ILE 38 Cb -0.14 -4.66 -0.19 0.00 0.01 0.00 0.00 42.46 37.49 1r57 s ILE 38 CO 0.03 -1.39 1.21 -0.78 0.00 0.00 0.00 174.94 174.00 1r57 h ASP 39 N 10.27 0.59 -3.69 3.58 3.58 -1.28 0.73 116.42 130.21 1r57 h ASP 39 Ca -0.26 -0.66 -0.14 0.00 0.42 0.00 0.00 57.03 56.38 1r57 h ASP 39 Cb 1.07 -0.17 -0.26 0.00 1.72 0.00 0.00 39.33 41.69 1r57 h ASP 39 CO 1.21 1.16 -0.34 -2.28 -2.88 0.00 0.00 179.24 176.10 1r57 s HIS 40 N -3.60 -0.40 -0.31 0.28 5.04 -1.22 -3.84 115.29 111.24 1r57 s HIS 40 Ca -0.13 0.95 -0.02 0.00 -1.54 0.00 0.00 55.06 54.33 1r57 s HIS 40 Cb 0.05 0.14 0.10 0.00 0.04 0.00 0.00 32.58 32.91 1r57 s HIS 40 CO 0.82 -0.21 0.12 0.99 -2.34 0.00 0.00 174.74 174.12 1r57 s THR 41 N 0.52 0.50 -0.93 0.89 2.01 -1.26 -0.28 115.64 117.08 1r57 s THR 41 Ca -0.03 -1.22 -0.10 0.00 0.31 0.00 0.00 61.69 60.65 1r57 s THR 41 Cb -0.04 -1.39 0.24 0.00 0.01 0.00 0.00 72.50 71.32 1r57 s THR 41 CO -0.03 -0.72 0.88 -0.83 -0.69 0.00 0.00 174.62 173.23 1r57 s GLY 42 N 1.72 2.91 -0.48 4.40 0.00 -0.06 -4.63 107.32 111.18 1r57 s GLY 42 Ca 0.10 -3.57 -0.17 0.00 0.00 0.00 0.00 44.72 41.09 1r57 s GLY 42 CO -0.27 1.27 0.48 0.14 0.00 0.00 0.00 173.10 174.72 1r57 s VAL 43 N -0.53 5.09 -0.18 1.40 1.01 -1.26 -2.56 120.40 123.37 1r57 s VAL 43 Ca 0.24 -0.78 -0.28 0.00 0.00 0.00 0.00 61.98 61.15 1r57 s VAL 43 Cb -0.10 -4.18 -0.00 0.00 0.00 0.00 0.00 36.38 32.09 1r57 s VAL 43 CO -0.08 -0.65 0.96 -0.44 0.00 0.00 0.00 175.10 174.89 1r57 s SER 44 N 2.55 7.08 -0.37 3.32 0.01 0.02 -5.01 113.70 121.31 1r57 s SER 44 Ca 0.09 1.35 -0.03 0.00 1.31 0.00 0.00 55.95 58.67 1r57 s SER 44 Cb -0.22 -2.52 0.09 0.00 0.21 0.00 0.00 66.02 63.58 1r57 s SER 44 CO 0.09 -0.53 0.13 1.51 0.41 0.00 0.00 173.24 174.85 1r57 s ASP 45 N 1.17 5.14 -0.05 2.44 -4.77 -1.26 -4.89 116.67 114.46 1r57 s ASP 45 Ca 0.43 -1.74 0.04 0.00 -3.30 0.00 0.00 52.55 47.98 1r57 s ASP 45 Cb -0.16 -1.79 0.21 0.00 -1.09 0.00 0.00 42.92 40.08 1r57 s ASP 45 CO 0.11 -0.44 0.93 1.21 0.70 0.00 0.00 175.17 177.68 1r57 n GLU 46 N 4.61 1.88 -0.86 2.11 4.07 -1.26 -4.81 120.64 126.38 1r57 n GLU 46 Ca -0.06 -0.81 0.00 0.00 -0.06 0.00 0.00 57.16 56.23 1r57 n GLU 46 Cb 0.42 -1.55 0.00 0.00 -0.06 0.00 0.00 31.44 30.26 1r57 n GLU 46 CO 0.00 0.00 0.00 1.28 -0.06 0.00 0.00 177.13 178.35 1r57 n LEU 47 N 0.14 0.44 -3.48 4.31 4.77 -1.26 -4.93 117.00 116.99 1r57 n LEU 47 Ca 0.07 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.92 1r57 n LEU 47 Cb 0.41 -0.91 -0.04 0.00 -2.33 0.00 0.00 43.42 40.55 1r57 n LEU 47 CO 0.08 -0.30 0.38 -0.83 -1.33 0.00 0.00 177.39 175.39 1r57 s GLY 48 N -2.00 -0.56 -1.50 -0.72 0.00 -1.26 -4.92 107.32 96.36 1r57 s GLY 48 Ca 0.00 0.68 0.00 0.00 0.00 0.00 0.00 44.72 45.40 1r57 s GLY 48 CO 0.00 0.35 0.00 0.61 0.00 0.00 0.00 173.10 174.06 1r57 n GLY 49 N 0.08 0.60 2.00 0.20 0.00 -1.26 -4.98 105.19 101.83 1r57 n GLY 49 Ca -0.18 -0.25 -0.13 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.53 1.03 0.00 1.61 10.64 -1.26 -4.78 117.38 122.09 1r57 n GLN 50 Ca -0.17 -1.78 0.00 0.00 -1.83 0.00 0.00 57.00 53.22 1r57 n GLN 50 Cb 0.58 0.15 0.00 0.00 -0.86 0.00 0.00 30.24 30.11 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 1.50 1.12 0.17 2.61 0.00 -1.26 -5.00 105.19 104.34 1r57 n GLY 51 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 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 1.38 -0.34 1.61 2.07 -1.97 -3.26 116.25 115.74 1r57 h VAL 52 Ca 0.00 -2.25 0.00 0.00 0.82 0.00 0.00 66.70 65.28 1r57 h VAL 52 Cb 0.00 2.22 -0.02 0.00 -1.52 0.00 0.00 31.29 31.97 1r57 h VAL 52 CO 0.00 0.68 0.22 1.23 0.02 0.00 0.00 177.57 179.71 1r57 h GLY 53 N 1.21 0.49 1.59 2.17 0.00 -1.94 -2.39 103.07 104.19 1r57 h GLY 53 Ca -0.05 -0.19 -0.04 0.00 0.00 0.00 0.00 47.33 47.05 1r57 h GLY 53 CO 0.14 0.19 0.03 1.70 0.00 0.00 0.00 176.54 178.60 1r57 h LYS 54 N 0.45 0.52 -0.50 4.80 3.64 -2.00 -2.06 116.57 121.42 1r57 h LYS 54 Ca 0.12 -0.10 -0.07 0.00 -1.27 0.00 0.00 60.65 59.34 1r57 h LYS 54 Cb -0.03 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 31.69 1r57 h LYS 54 CO -0.03 0.52 0.05 -0.22 -2.27 0.00 0.00 179.45 177.51 1r57 h LYS 55 N 0.51 0.81 0.02 1.90 3.64 -1.48 0.17 116.57 122.13 1r57 h LYS 55 Ca 0.11 -0.20 -0.00 0.00 -1.27 0.00 0.00 60.65 59.29 1r57 h LYS 55 Cb 0.28 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 31.99 1r57 h LYS 55 CO 0.00 0.78 -0.01 -0.07 -2.27 0.00 0.00 179.45 177.89 1r57 h LEU 56 N 0.77 -0.03 -1.33 5.20 3.38 -0.94 -2.57 115.31 119.78 1r57 h LEU 56 Ca 0.16 -0.30 -0.01 0.00 0.09 0.00 0.00 57.88 57.81 1r57 h LEU 56 Cb 0.40 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 41.13 1r57 h LEU 56 CO 0.01 0.29 0.28 -0.07 0.09 0.00 0.00 178.44 179.04 1r57 h LEU 57 N -0.35 0.65 -0.42 1.67 4.07 -1.18 -1.17 115.31 118.58 1r57 h LEU 57 Ca -0.00 -0.05 0.07 0.00 0.08 0.00 0.00 57.88 57.98 1r57 h LEU 57 Cb 0.33 -0.17 -0.06 0.00 1.08 0.00 0.00 40.66 41.85 1r57 h LEU 57 CO 0.01 0.54 0.07 0.50 -1.08 0.00 0.00 178.44 178.48 1r57 h LYS 58 N 0.74 0.19 -0.46 1.13 3.11 -0.54 0.12 116.57 120.86 1r57 h LYS 58 Ca 0.19 -0.01 -0.14 0.00 -2.81 0.00 0.00 60.65 57.88 1r57 h LYS 58 Cb 0.04 -0.04 -0.01 0.00 -1.00 0.00 0.00 32.23 31.22 1r57 h LYS 58 CO -0.03 0.13 -0.26 0.00 -2.81 0.00 0.00 179.45 176.48 1r57 h ALA 59 N 1.33 0.66 0.34 5.00 0.00 -0.93 -1.41 119.26 124.25 1r57 h ALA 59 Ca 0.21 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 1r57 h ALA 59 Cb 0.26 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1r57 h ALA 59 CO -0.28 0.68 -0.16 0.28 0.00 0.00 0.00 179.25 179.77 1r57 h VAL 60 N 0.84 0.69 -0.65 0.00 2.07 -0.83 -1.97 116.25 116.40 1r57 h VAL 60 Ca 0.10 -0.33 -0.02 0.00 0.82 0.00 0.00 66.70 67.27 1r57 h VAL 60 Cb 0.85 0.86 -0.03 0.00 -1.52 0.00 0.00 31.29 31.44 1r57 h VAL 60 CO 0.08 0.07 0.34 0.58 0.02 0.00 0.00 177.57 178.65 1r57 h VAL 61 N -0.63 1.20 -0.06 2.57 2.07 -0.80 0.13 116.25 120.72 1r57 h VAL 61 Ca -0.05 -0.53 0.03 0.00 0.82 0.00 0.00 66.70 66.98 1r57 h VAL 61 Cb 0.45 0.35 -0.04 0.00 -1.52 0.00 0.00 31.29 30.53 1r57 h VAL 61 CO 0.08 0.23 -0.16 -0.08 0.02 0.00 0.00 177.57 177.66 1r57 h GLU 62 N 0.90 -0.22 -0.03 1.57 4.81 -1.15 0.18 114.58 120.64 1r57 h GLU 62 Ca 0.23 0.01 -0.09 0.00 -0.13 0.00 0.00 59.36 59.39 1r57 h GLU 62 Cb 0.05 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.47 1r57 h GLU 62 CO -0.03 -0.15 -0.38 1.25 -0.73 0.00 0.00 179.01 178.97 1r57 h HIS 63 N -0.23 0.08 -0.09 0.92 2.76 -0.83 -2.69 115.15 115.07 1r57 h HIS 63 Ca 0.07 -0.02 -0.12 0.00 -2.20 0.00 0.00 60.37 58.10 1r57 h HIS 63 Cb 0.33 -0.02 -0.01 0.00 1.55 0.00 0.00 27.41 29.26 1r57 h HIS 63 CO -0.24 0.44 -0.48 0.00 -1.30 0.00 0.00 177.93 176.35 1r57 h ALA 64 N 1.56 1.02 -0.37 5.26 0.00 0.13 -2.96 119.26 123.90 1r57 h ALA 64 Ca 0.00 -0.46 -0.08 0.00 0.00 0.00 0.00 54.91 54.38 1r57 h ALA 64 Cb 0.70 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1r57 h ALA 64 CO 0.05 0.64 -0.06 0.00 0.00 0.00 0.00 179.25 179.88 1r57 h ARG 65 N 0.19 0.70 0.41 0.00 2.47 -0.35 0.94 114.38 118.74 1r57 h ARG 65 Ca 0.01 -0.25 -0.01 0.00 -1.26 0.00 0.00 59.98 58.47 1r57 h ARG 65 Cb 0.92 -0.05 -0.02 0.00 -1.65 0.00 0.00 29.97 29.17 1r57 h ARG 65 CO 0.07 0.83 -0.46 0.93 0.56 0.00 0.00 179.97 181.91 1r57 h GLU 66 N 0.50 -0.84 -0.00 0.04 5.08 -1.36 -3.13 114.58 114.86 1r57 h GLU 66 Ca 0.10 0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.51 1r57 h GLU 66 Cb 0.56 0.19 0.00 0.00 0.50 0.00 0.00 28.75 30.00 1r57 h GLU 66 CO 0.03 -0.56 -0.39 0.09 -1.00 0.00 0.00 179.01 177.18 1r57 n ASN 67 N -5.17 0.64 -2.27 1.42 3.02 -1.14 -4.98 115.26 106.78 1r57 n ASN 67 Ca -0.10 -0.43 -0.03 0.00 -0.03 0.00 0.00 54.58 53.98 1r57 n ASN 67 Cb 0.41 0.17 0.00 0.00 -0.61 0.00 0.00 39.78 39.75 1r57 n ASN 67 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1r57 n ASN 68 N -1.21 -5.58 -4.53 6.41 5.15 -0.34 -5.07 115.26 110.10 1r57 n ASN 68 Ca 0.08 0.54 -0.30 0.00 -0.60 0.00 0.00 54.58 54.30 1r57 n ASN 68 Cb 0.34 -3.62 -0.11 0.00 -0.53 0.00 0.00 39.78 35.86 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 -1.56 2.85 -0.22 1.20 1.43 0.18 -4.87 118.68 117.69 1r57 s LEU 69 Ca 0.09 -0.43 -0.07 0.00 -1.03 0.00 0.00 54.13 52.69 1r57 s LEU 69 Cb -0.02 -1.68 -0.03 0.00 0.03 0.00 0.00 46.19 44.49 1r57 s LEU 69 CO 0.46 0.20 0.07 -0.54 0.23 0.00 0.00 176.35 176.77 1r57 s LYS 70 N -1.96 3.77 -0.31 1.70 1.02 0.60 -4.84 119.74 119.71 1r57 s LYS 70 Ca 0.19 -0.43 -0.12 0.00 0.02 0.00 0.00 55.97 55.62 1r57 s LYS 70 Cb -0.11 -3.28 -0.03 0.00 -0.52 0.00 0.00 37.83 33.89 1r57 s LYS 70 CO 0.10 -0.02 0.22 0.42 -0.92 0.00 0.00 175.35 175.15 1r57 s ILE 71 N 1.16 5.30 0.10 2.17 1.01 -0.70 -0.05 121.20 130.19 1r57 s ILE 71 Ca 0.04 -0.02 0.09 0.00 0.00 0.00 0.00 60.65 60.77 1r57 s ILE 71 Cb -0.14 -3.63 -0.04 0.00 0.01 0.00 0.00 42.46 38.66 1r57 s ILE 71 CO 0.03 0.12 -0.21 0.27 0.00 0.00 0.00 174.94 175.15 1r57 s ILE 72 N 1.75 2.63 -0.23 2.92 -4.36 -0.26 -3.51 121.20 120.13 1r57 s ILE 72 Ca 0.07 -1.52 -0.02 0.00 -0.26 0.00 0.00 60.65 58.92 1r57 s ILE 72 Cb -0.17 -2.17 0.02 0.00 1.25 0.00 0.00 42.46 41.39 1r57 s ILE 72 CO 0.11 0.15 -0.08 0.00 0.24 0.00 0.00 174.94 175.35 1r57 s ALA 73 N -1.07 2.66 -0.12 2.27 0.00 -1.26 -0.06 121.76 124.18 1r57 s ALA 73 Ca 0.16 -1.35 0.16 0.00 0.00 0.00 0.00 51.96 50.93 1r57 s ALA 73 Cb -0.10 -1.60 -0.11 0.00 0.00 0.00 0.00 23.12 21.31 1r57 s ALA 73 CO 0.08 -0.64 0.90 0.77 0.00 0.00 0.00 175.76 176.87 1r57 h SER 74 N 8.02 0.00 -3.26 0.00 0.02 -1.22 -3.45 113.55 113.66 1r57 h SER 74 Ca -0.37 0.00 -0.57 0.00 -0.84 0.00 0.00 61.79 60.01 1r57 h SER 74 Cb 1.13 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 63.61 1r57 h SER 74 CO 0.59 0.58 0.50 0.00 -1.14 0.00 0.00 176.83 177.36 1r57 h SER 76 N 7.21 0.54 -0.90 0.00 0.02 -1.92 -1.47 113.55 117.03 1r57 h SER 76 Ca -0.30 -0.10 0.01 0.00 -0.84 0.00 0.00 61.79 60.56 1r57 h SER 76 Cb 1.13 -0.14 -0.04 0.00 0.14 0.00 0.00 62.40 63.49 1r57 h SER 76 CO 0.86 0.48 0.59 0.15 -1.14 0.00 0.00 176.83 177.77 1r57 h PHE 77 N 0.56 1.14 -0.24 3.45 3.57 -1.92 0.21 116.94 123.70 1r57 h PHE 77 Ca 0.15 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.66 1r57 h PHE 77 Cb 0.07 -0.38 -0.01 0.00 2.79 0.00 0.00 35.95 38.41 1r57 h PHE 77 CO -0.02 0.72 0.10 0.00 -2.23 0.00 0.00 178.31 176.88 1r57 h ALA 78 N 1.32 0.31 -0.55 2.41 0.00 -1.73 -1.13 119.26 119.90 1r57 h ALA 78 Ca 0.33 -0.11 -0.05 0.00 0.00 0.00 0.00 54.91 55.08 1r57 h ALA 78 Cb -0.13 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.54 1r57 h ALA 78 CO -0.07 -0.10 0.16 -0.22 0.00 0.00 0.00 179.25 179.01 1r57 h LYS 79 N 0.24 0.83 -0.04 0.00 3.64 -0.90 -0.71 116.57 119.62 1r57 h LYS 79 Ca 0.08 -0.16 -0.07 0.00 -1.27 0.00 0.00 60.65 59.24 1r57 h LYS 79 Cb 0.17 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.85 1r57 h LYS 79 CO -0.01 0.73 -0.29 1.25 -2.27 0.00 0.00 179.45 178.86 1r57 h HIS 80 N 0.80 0.08 -0.11 1.91 2.76 -0.62 0.10 115.15 120.08 1r57 h HIS 80 Ca 0.18 -0.01 -0.20 0.00 -2.20 0.00 0.00 60.37 58.14 1r57 h HIS 80 Cb 0.26 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 29.20 1r57 h HIS 80 CO 0.02 0.36 -0.75 0.52 -1.30 0.00 0.00 177.93 176.78 1r57 h MET 81 N 0.07 0.56 -0.55 5.26 2.86 -0.34 -2.16 114.93 120.63 1r57 h MET 81 Ca 0.01 -0.46 -0.08 0.00 -2.06 0.00 0.00 59.70 57.11 1r57 h MET 81 Cb 0.55 0.10 -0.02 0.00 0.06 0.00 0.00 31.60 32.29 1r57 h MET 81 CO 0.04 1.09 0.02 -0.07 1.06 0.00 0.00 176.91 179.05 1r57 h LEU 82 N 0.38 0.90 -1.17 1.22 3.38 -0.29 0.90 115.31 120.63 1r57 h LEU 82 Ca -0.04 -0.23 -0.07 0.00 0.09 0.00 0.00 57.88 57.64 1r57 h LEU 82 Cb 1.35 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.84 1r57 h LEU 82 CO 0.14 0.95 -0.12 -0.33 0.09 0.00 0.00 178.44 179.16 1r57 h GLU 83 N 0.87 0.42 -0.01 1.13 5.08 -0.80 -3.12 114.58 118.15 1r57 h GLU 83 Ca 0.16 -0.12 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 1r57 h GLU 83 Cb 0.48 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.68 1r57 h GLU 83 CO 0.02 0.55 -0.02 -0.22 -1.00 0.00 0.00 179.01 178.34 1r57 h LYS 84 N 0.40 0.04 -3.98 2.33 1.63 -0.70 -3.37 116.57 112.91 1r57 h LYS 84 Ca 0.08 -0.02 -0.78 0.00 -0.85 0.00 0.00 60.65 59.08 1r57 h LYS 84 Cb 0.46 0.00 -0.25 0.00 -0.60 0.00 0.00 32.23 31.84 1r57 h LYS 84 CO 0.03 0.56 0.09 -2.00 -3.45 0.00 0.00 179.45 174.68 1r57 s GLU 85 N -4.05 3.49 0.00 1.90 2.56 0.25 -4.89 118.70 117.95 1r57 s GLU 85 Ca -0.16 -2.26 0.18 0.00 0.00 0.00 0.00 54.97 52.73 1r57 s GLU 85 Cb 0.02 -4.43 0.82 0.00 2.00 0.00 0.00 34.13 32.53 1r57 s GLU 85 CO 0.68 -1.34 1.56 -0.40 -0.56 0.00 0.00 175.26 175.21 1r57 n ASP 86 N 4.42 0.00 0.23 -1.70 5.75 -1.24 -2.21 116.55 121.80 1r57 n ASP 86 Ca 0.09 0.32 0.06 0.00 -0.01 0.00 0.00 54.79 55.25 1r57 n ASP 86 Cb 0.46 -0.42 0.53 0.00 -1.03 0.00 0.00 41.12 40.66 1r57 n ASP 86 CO 0.00 0.00 0.00 0.28 -0.11 0.00 0.00 177.20 177.37 1r57 h SER 87 N 0.00 0.00 1.00 -1.12 0.02 -1.90 -2.03 113.55 109.52 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 0.25 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.79 1r57 h SER 87 CO 0.00 0.18 -0.38 -1.22 -1.14 0.00 0.00 176.83 174.28 1r57 n TYR 88 N -4.21 0.54 1.63 3.45 4.01 -0.94 -3.84 117.16 117.80 1r57 n TYR 88 Ca -0.02 0.16 0.07 0.00 -0.16 0.00 0.00 57.90 57.94 1r57 n TYR 88 Cb 0.25 -0.67 0.39 0.00 -0.31 0.00 0.00 39.34 39.00 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 -2.02 0.82 -0.06 -0.72 6.02 -0.76 -2.46 117.38 118.20 1r57 n GLN 89 Ca 0.05 0.00 -0.15 0.00 -0.01 0.00 0.00 57.00 56.89 1r57 n GLN 89 Cb 0.41 -1.25 -0.03 0.00 1.02 0.00 0.00 30.24 30.39 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 0.92 -0.16 1.08 3.58 -1.72 -3.14 116.42 116.98 1r57 h ASP 90 Ca 0.00 -0.51 0.00 0.00 0.42 0.00 0.00 57.03 56.94 1r57 h ASP 90 Cb 0.00 -0.27 0.00 0.00 1.72 0.00 0.00 39.33 40.78 1r57 h ASP 90 CO 0.00 1.31 0.00 1.33 -2.88 0.00 0.00 179.24 179.00 1r57 n VAL 91 N -3.99 0.19 -3.03 2.25 0.24 -1.03 -4.84 118.33 108.13 1r57 n VAL 91 Ca -0.05 -0.56 -0.42 0.00 -2.04 0.00 0.00 64.34 61.27 1r57 n VAL 91 Cb 0.65 1.19 -0.06 0.00 -1.47 0.00 0.00 33.84 34.15 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 -1.81 3.13 0.18 6.34 5.04 -1.15 -1.72 117.35 127.36 1r57 s TYR 92 Ca 0.33 0.45 -0.09 0.00 -2.44 0.00 0.00 57.07 55.32 1r57 s TYR 92 Cb 0.21 -3.29 0.07 0.00 0.35 0.00 0.00 41.96 39.30 1r57 s TYR 92 CO 0.31 -0.69 1.62 -0.07 -1.34 0.00 0.00 175.55 175.38 1r57 h LEU 93 N 9.58 1.04 0.00 6.97 4.07 -1.85 -3.46 115.31 131.66 1r57 h LEU 93 Ca -0.25 -0.32 0.00 0.00 0.08 0.00 0.00 57.88 57.38 1r57 h LEU 93 Cb 1.10 -0.28 0.00 0.00 1.08 0.00 0.00 40.66 42.56 1r57 h LEU 93 CO 0.88 1.12 0.00 0.61 -1.08 0.00 0.00 178.44 179.97 1r57 n GLY 94 N -0.34 -1.14 3.88 0.83 0.00 -1.26 -4.98 105.19 102.18 1r57 n GLY 94 Ca 0.02 -1.55 -0.33 0.00 0.00 0.00 0.00 46.02 44.17 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 -2.56 4.30 0.04 0.99 1.43 -1.26 -5.03 118.68 116.59 1r57 s LEU 95 Ca 0.00 0.67 -0.30 0.00 -1.03 0.00 0.00 54.13 53.47 1r57 s LEU 95 Cb 0.00 -3.15 -0.08 0.00 0.03 0.00 0.00 46.19 42.99 1r57 s LEU 95 CO 0.00 0.11 1.75 -1.61 0.23 0.00 0.00 176.35 176.82 1r57 s GLU 96 N -2.32 4.17 -0.59 1.70 2.02 -1.26 -4.89 118.70 117.53 1r57 s GLU 96 Ca 0.37 2.39 0.01 0.00 0.02 0.00 0.00 54.97 57.76 1r57 s GLU 96 Cb -0.13 -3.82 0.44 0.00 0.10 0.00 0.00 34.13 30.72 1r57 s GLU 96 CO 0.21 -0.82 1.79 -2.39 0.02 0.00 0.00 175.26 174.07 1r57 n HIS 97 N 6.42 3.10 -1.72 1.61 1.44 -1.26 -5.01 115.22 119.80 1r57 n HIS 97 Ca 0.17 -2.75 -0.29 0.00 -2.01 0.00 0.00 57.72 52.84 1r57 n HIS 97 Cb 0.41 -1.08 0.12 0.00 0.12 0.00 0.00 29.99 29.56 1r57 n HIS 97 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 1r57 s HIS 98 N -3.79 2.55 0.03 -1.40 3.76 -1.26 -5.09 115.29 110.08 1r57 s HIS 98 Ca 0.59 0.74 0.01 0.00 -0.15 0.00 0.00 55.06 56.25 1r57 s HIS 98 Cb 0.47 -3.51 -0.02 0.00 1.11 0.00 0.00 32.58 30.62 1r57 s HIS 98 CO -0.06 -2.19 -0.04 -3.38 -0.85 0.00 0.00 174.74 168.21 1r57 s HIS 99 N -3.46 0.40 -0.74 1.40 -3.43 -1.26 -5.11 115.29 103.09 1r57 s HIS 99 Ca 0.64 -0.58 -0.17 0.00 -0.80 0.00 0.00 55.06 54.16 1r57 s HIS 99 Cb -0.12 -0.27 0.16 0.00 -1.43 0.00 0.00 32.58 30.92 1r57 s HIS 99 CO 0.51 -0.18 0.79 -1.01 -2.00 0.00 0.00 174.74 172.86 1r57 s HIS 100 N -1.70 3.34 -0.30 0.38 3.76 -1.26 -4.94 115.29 114.57 1r57 s HIS 100 Ca -0.12 -1.47 -0.17 0.00 -0.15 0.00 0.00 55.06 53.15 1r57 s HIS 100 Cb -0.08 -3.97 0.18 0.00 1.11 0.00 0.00 32.58 29.81 1r57 s HIS 100 CO -0.01 -1.19 1.11 -1.58 -0.85 0.00 0.00 174.74 172.22 1r57 s HIS 101 N 1.62 -0.40 0.00 1.40 5.65 -1.26 -5.38 115.29 116.93 1r57 s HIS 101 Ca 0.17 0.72 0.00 0.00 0.25 0.00 0.00 55.06 56.20 1r57 s HIS 101 Cb -0.16 0.24 0.00 0.00 -1.18 0.00 0.00 32.58 31.48 1r57 s HIS 101 CO -0.03 -0.20 0.00 0.72 -0.65 0.00 0.00 174.74 174.59