#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xr9 s GLN 2 N 0.00 1.46 -0.05 6.28 -0.21 -1.26 -4.46 119.66 121.42 1xr9 s GLN 2 Ca 0.00 -0.48 0.04 0.00 0.02 0.00 0.00 55.36 54.94 1xr9 s GLN 2 Cb 0.00 -1.29 -0.00 0.00 1.00 0.00 0.00 33.01 32.72 1xr9 s GLN 2 CO 0.00 0.19 -0.17 1.03 -2.12 0.00 0.00 175.29 174.21 1xr9 s ARG 3 N 0.12 1.86 0.27 2.91 0.52 0.84 -4.93 118.95 120.55 1xr9 s ARG 3 Ca -0.04 -0.60 -0.20 0.00 -0.52 0.00 0.00 55.73 54.36 1xr9 s ARG 3 Cb -0.10 -1.59 -0.09 0.00 0.52 0.00 0.00 34.95 33.69 1xr9 s ARG 3 CO 0.02 0.21 0.78 -0.08 0.02 0.00 0.00 175.30 176.25 1xr9 s THR 4 N 0.14 4.50 0.28 0.02 -1.32 -1.26 -1.64 115.64 116.37 1xr9 s THR 4 Ca -0.06 1.36 -0.29 0.00 -1.21 0.00 0.00 61.69 61.49 1xr9 s THR 4 Cb -0.13 -3.84 -0.10 0.00 -1.51 0.00 0.00 72.50 66.92 1xr9 s THR 4 CO 0.03 0.12 1.32 -2.16 -2.21 0.00 0.00 174.62 171.72 1xr9 s PRO 5 N -2.18 4.36 0.34 7.08 0.04 -1.26 -4.30 135.00 139.08 1xr9 s PRO 5 Ca 0.47 2.18 -0.19 0.00 0.04 0.00 0.00 61.00 63.50 1xr9 s PRO 5 Cb -0.16 -3.11 -0.10 0.00 0.04 0.00 0.00 34.50 31.18 1xr9 s PRO 5 CO 0.21 -0.23 0.83 0.15 0.04 0.00 0.00 177.00 178.00 1xr9 s LYS 6 N -1.13 4.19 -0.03 4.56 1.02 0.52 -4.92 119.74 123.94 1xr9 s LYS 6 Ca 0.52 0.93 0.01 0.00 0.02 0.00 0.00 55.97 57.45 1xr9 s LYS 6 Cb -0.39 -2.47 0.02 0.00 -0.52 0.00 0.00 37.83 34.47 1xr9 s LYS 6 CO 0.47 0.15 -0.02 0.42 -0.92 0.00 0.00 175.35 175.46 1xr9 s ILE 7 N -1.92 0.31 -0.07 2.17 1.01 -1.26 -1.84 121.20 119.60 1xr9 s ILE 7 Ca 0.54 0.01 0.03 0.00 0.00 0.00 0.00 60.65 61.23 1xr9 s ILE 7 Cb -0.12 -0.38 0.01 0.00 0.01 0.00 0.00 42.46 41.98 1xr9 s ILE 7 CO 0.17 0.17 -0.16 -1.10 0.00 0.00 0.00 174.94 174.03 1xr9 s GLN 8 N 0.98 2.03 -0.13 2.79 -0.21 -0.42 -5.00 119.66 119.70 1xr9 s GLN 8 Ca -0.10 -0.55 0.02 0.00 0.02 0.00 0.00 55.36 54.74 1xr9 s GLN 8 Cb -0.14 -1.63 -0.00 0.00 1.00 0.00 0.00 33.01 32.23 1xr9 s GLN 8 CO -0.01 0.09 -0.19 0.08 -2.12 0.00 0.00 175.29 173.15 1xr9 s VAL 9 N 0.49 2.48 0.13 1.09 1.01 -1.26 -0.67 120.40 123.67 1xr9 s VAL 9 Ca -0.14 -0.86 -0.25 0.00 0.00 0.00 0.00 61.98 60.73 1xr9 s VAL 9 Cb -0.16 -2.01 0.07 0.00 0.00 0.00 0.00 36.38 34.28 1xr9 s VAL 9 CO 0.05 0.54 0.93 -0.72 0.00 0.00 0.00 175.10 175.89 1xr9 s TYR 10 N 0.53 -0.18 0.11 5.22 1.13 -0.62 -4.46 117.35 119.09 1xr9 s TYR 10 Ca -0.12 -0.10 0.03 0.00 -1.41 0.00 0.00 57.07 55.46 1xr9 s TYR 10 Cb -0.16 0.62 -0.04 0.00 -1.10 0.00 0.00 41.96 41.28 1xr9 s TYR 10 CO 0.04 -0.80 0.18 -1.54 -2.51 0.00 0.00 175.55 170.92 1xr9 s SER 11 N -2.86 5.94 0.12 -0.18 1.04 -1.26 0.21 113.70 116.71 1xr9 s SER 11 Ca 0.11 0.08 -0.19 0.00 0.48 0.00 0.00 55.95 56.43 1xr9 s SER 11 Cb -0.02 -1.70 -0.06 0.00 0.10 0.00 0.00 66.02 64.34 1xr9 s SER 11 CO 0.00 0.12 1.71 -0.09 0.98 0.00 0.00 173.24 175.97 1xr9 h ARG 12 N 2.76 0.35 -6.30 4.02 2.43 -1.49 -3.44 114.38 112.72 1xr9 h ARG 12 Ca -0.47 -0.04 -0.58 0.00 -0.81 0.00 0.00 59.98 58.08 1xr9 h ARG 12 Cb 1.18 -0.07 -0.11 0.00 -0.42 0.00 0.00 29.97 30.55 1xr9 h ARG 12 CO 0.69 0.31 -0.66 -1.01 -1.51 0.00 0.00 179.97 177.79 1xr9 s HIS 13 N -5.86 2.75 0.25 2.20 3.76 -1.26 -5.04 115.29 112.09 1xr9 s HIS 13 Ca -0.13 -0.19 -0.31 0.00 -0.15 0.00 0.00 55.06 54.28 1xr9 s HIS 13 Cb 0.08 -1.28 -0.14 0.00 1.11 0.00 0.00 32.58 32.35 1xr9 s HIS 13 CO 0.71 0.56 1.29 -0.35 -0.85 0.00 0.00 174.74 176.10 1xr9 n PRO 14 N -0.46 1.81 -2.36 8.40 -0.04 -1.26 -4.83 135.00 136.25 1xr9 n PRO 14 Ca -0.08 0.64 -0.42 0.00 -0.04 0.00 0.00 63.50 63.60 1xr9 n PRO 14 Cb 0.57 -2.22 -0.03 0.00 -0.04 0.00 0.00 33.50 31.78 1xr9 n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1xr9 s ALA 15 N -0.37 3.45 -0.24 0.55 0.00 -1.26 -5.01 121.76 118.87 1xr9 s ALA 15 Ca 0.66 0.89 -0.01 0.00 0.00 0.00 0.00 51.96 53.50 1xr9 s ALA 15 Cb -0.68 -3.48 0.07 0.00 0.00 0.00 0.00 23.12 19.04 1xr9 s ALA 15 CO 0.53 -0.52 0.04 -1.21 0.00 0.00 0.00 175.76 174.60 1xr9 s GLU 16 N 1.22 0.90 -0.21 0.00 0.41 -1.26 -5.10 118.70 114.66 1xr9 s GLU 16 Ca 0.60 -0.79 -0.43 0.00 -0.41 0.00 0.00 54.97 53.94 1xr9 s GLU 16 Cb -0.31 -2.20 -0.20 0.00 -1.78 0.00 0.00 34.13 29.65 1xr9 s GLU 16 CO 0.29 -0.75 1.31 0.09 -0.49 0.00 0.00 175.26 175.70 1xr9 n ASN 17 N 4.89 0.58 0.00 -0.19 3.02 -1.26 -0.24 115.26 122.06 1xr9 n ASN 17 Ca -0.07 1.17 0.00 0.00 -0.03 0.00 0.00 54.58 55.65 1xr9 n ASN 17 Cb 0.45 -0.91 0.00 0.00 -0.61 0.00 0.00 39.78 38.70 1xr9 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xr9 n GLY 18 N 2.60 1.46 3.59 7.41 0.00 0.14 -4.97 105.19 115.43 1xr9 n GLY 18 Ca 0.25 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.92 1xr9 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xr9 s LYS 19 N -0.38 3.64 0.29 1.61 1.02 0.67 -4.96 119.74 121.64 1xr9 s LYS 19 Ca 0.00 -0.42 -0.30 0.00 0.02 0.00 0.00 55.97 55.27 1xr9 s LYS 19 Cb 0.00 -3.00 -0.11 0.00 -0.52 0.00 0.00 37.83 34.20 1xr9 s LYS 19 CO 0.00 0.36 1.50 0.45 -0.92 0.00 0.00 175.35 176.74 1xr9 s SER 20 N 0.08 6.50 0.25 2.83 0.15 -1.26 -4.12 113.70 118.12 1xr9 s SER 20 Ca 0.02 2.85 -0.03 0.00 0.70 0.00 0.00 55.95 59.49 1xr9 s SER 20 Cb -0.13 -2.64 0.01 0.00 -1.71 0.00 0.00 66.02 61.56 1xr9 s SER 20 CO 0.02 -0.80 0.37 -3.20 1.20 0.00 0.00 173.24 170.82 1xr9 n ASN 21 N 1.85 -1.04 -4.24 5.45 2.85 0.23 -4.98 115.26 115.38 1xr9 n ASN 21 Ca 0.06 -2.27 -0.31 0.00 -0.11 0.00 0.00 54.58 51.95 1xr9 n ASN 21 Cb 0.39 1.89 -0.17 0.00 1.24 0.00 0.00 39.78 43.13 1xr9 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1xr9 s PHE 22 N -3.70 2.38 -0.18 1.20 0.40 -1.26 -0.45 117.98 116.36 1xr9 s PHE 22 Ca 0.19 -0.78 -0.12 0.00 -0.60 0.00 0.00 56.93 55.61 1xr9 s PHE 22 Cb -0.01 -1.57 -0.05 0.00 0.51 0.00 0.00 43.02 41.90 1xr9 s PHE 22 CO 0.13 -0.27 0.23 -1.17 0.70 0.00 0.00 175.22 174.85 1xr9 s LEU 23 N -0.00 4.22 -0.01 -0.37 2.96 0.21 -1.10 118.68 124.59 1xr9 s LEU 23 Ca -0.08 0.38 0.07 0.00 -0.22 0.00 0.00 54.13 54.29 1xr9 s LEU 23 Cb -0.15 -2.27 -0.02 0.00 0.50 0.00 0.00 46.19 44.25 1xr9 s LEU 23 CO 0.05 0.11 -0.22 0.20 -1.32 0.00 0.00 176.35 175.17 1xr9 s ASN 24 N 0.51 3.37 -0.18 3.68 0.01 0.13 -2.02 114.94 120.44 1xr9 s ASN 24 Ca 0.13 -0.41 0.00 0.00 -0.71 0.00 0.00 52.86 51.87 1xr9 s ASN 24 Cb -0.12 -0.48 0.04 0.00 0.41 0.00 0.00 41.25 41.09 1xr9 s ASN 24 CO 0.02 0.31 -0.08 0.00 -1.51 0.00 0.00 177.10 175.84 1xr9 s TYR 26 N 1.51 3.16 -0.10 0.00 5.04 0.15 -1.73 117.35 125.38 1xr9 s TYR 26 Ca 0.00 -0.31 -0.00 0.00 -2.44 0.00 0.00 57.07 54.32 1xr9 s TYR 26 Cb -0.15 -2.32 -0.03 0.00 0.35 0.00 0.00 41.96 39.81 1xr9 s TYR 26 CO -0.08 -0.34 -0.08 0.14 -1.34 0.00 0.00 175.55 173.85 1xr9 s VAL 27 N 1.66 3.53 0.28 3.14 -7.23 -0.63 -1.30 120.40 119.85 1xr9 s VAL 27 Ca 0.06 -0.52 -0.15 0.00 -1.81 0.00 0.00 61.98 59.56 1xr9 s VAL 27 Cb -0.16 -2.47 0.01 0.00 0.56 0.00 0.00 36.38 34.32 1xr9 s VAL 27 CO 0.07 0.55 0.59 -0.94 -0.31 0.00 0.00 175.10 175.06 1xr9 s SER 28 N -0.21 -0.05 -0.51 4.85 1.04 -0.76 -1.19 113.70 116.87 1xr9 s SER 28 Ca 0.02 -0.90 0.00 0.00 0.48 0.00 0.00 55.95 55.55 1xr9 s SER 28 Cb -0.13 0.67 0.00 0.00 0.10 0.00 0.00 66.02 66.66 1xr9 s SER 28 CO 0.03 -1.28 0.00 0.61 0.98 0.00 0.00 173.24 173.58 1xr9 n GLY 29 N -0.44 0.68 3.84 7.32 0.00 -0.68 -0.36 105.19 115.55 1xr9 n GLY 29 Ca -0.03 -0.27 -0.23 0.00 0.00 0.00 0.00 46.02 45.49 1xr9 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1xr9 s PHE 30 N -1.92 3.17 -0.28 1.61 -0.71 -1.21 -4.34 117.98 114.29 1xr9 s PHE 30 Ca 0.00 -0.06 -0.20 0.00 -1.04 0.00 0.00 56.93 55.62 1xr9 s PHE 30 Cb 0.00 -1.46 0.09 0.00 -1.21 0.00 0.00 43.02 40.44 1xr9 s PHE 30 CO 0.00 0.51 0.79 -1.58 -1.34 0.00 0.00 175.22 173.60 1xr9 s HIS 31 N -1.99 -0.82 0.63 3.49 2.46 -0.65 -0.96 115.29 117.45 1xr9 s HIS 31 Ca 0.32 1.78 -0.11 0.00 0.47 0.00 0.00 55.06 57.53 1xr9 s HIS 31 Cb -0.09 0.43 0.15 0.00 -0.13 0.00 0.00 32.58 32.95 1xr9 s HIS 31 CO 0.25 -0.40 0.62 -0.35 -2.47 0.00 0.00 174.74 172.39 1xr9 n PRO 32 N 3.38 -1.82 0.15 2.88 -0.04 -1.26 -0.11 135.00 138.18 1xr9 n PRO 32 Ca -0.17 -0.98 0.13 0.00 -0.04 0.00 0.00 63.50 62.44 1xr9 n PRO 32 Cb 0.57 -0.85 0.36 0.00 -0.04 0.00 0.00 33.50 33.55 1xr9 n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1xr9 h SER 33 N -1.70 0.00 -2.10 3.54 4.64 -1.99 -3.45 113.55 112.49 1xr9 h SER 33 Ca -0.22 0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.49 1xr9 h SER 33 Cb 0.67 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 62.78 1xr9 h SER 33 CO 0.15 0.00 1.07 0.47 -0.87 0.00 0.00 176.83 177.65 1xr9 n ASP 34 N -2.54 3.47 -3.61 4.97 9.92 -1.26 -4.97 116.55 122.53 1xr9 n ASP 34 Ca 0.05 0.98 -0.16 0.00 -0.53 0.00 0.00 54.79 55.13 1xr9 n ASP 34 Cb 0.43 -1.40 -0.07 0.00 -0.64 0.00 0.00 41.12 39.45 1xr9 n ASP 34 CO 0.00 0.00 0.00 -0.51 0.13 0.00 0.00 177.20 176.82 1xr9 s ILE 35 N 3.61 0.02 -0.15 0.53 2.07 -1.26 -4.63 121.20 121.38 1xr9 s ILE 35 Ca 0.90 -0.19 0.02 0.00 -1.41 0.00 0.00 60.65 59.97 1xr9 s ILE 35 Cb -0.67 -0.86 0.01 0.00 0.13 0.00 0.00 42.46 41.07 1xr9 s ILE 35 CO 0.49 -0.10 -0.20 -1.61 -1.91 0.00 0.00 174.94 171.60 1xr9 s GLU 36 N -1.33 3.05 -0.09 3.50 2.02 0.04 -5.00 118.70 120.89 1xr9 s GLU 36 Ca -0.12 -0.83 0.00 0.00 0.02 0.00 0.00 54.97 54.05 1xr9 s GLU 36 Cb -0.02 -2.51 0.02 0.00 0.10 0.00 0.00 34.13 31.72 1xr9 s GLU 36 CO 0.07 -0.06 -0.08 0.08 0.02 0.00 0.00 175.26 175.30 1xr9 s VAL 37 N 0.94 0.94 0.01 2.63 1.01 -1.26 -0.45 120.40 124.21 1xr9 s VAL 37 Ca -0.04 -0.28 0.07 0.00 0.00 0.00 0.00 61.98 61.73 1xr9 s VAL 37 Cb -0.15 -0.94 -0.02 0.00 0.00 0.00 0.00 36.38 35.27 1xr9 s VAL 37 CO -0.04 0.34 -0.22 -1.81 0.00 0.00 0.00 175.10 173.36 1xr9 s ASP 38 N 1.36 2.66 -0.15 3.32 1.01 0.08 -4.98 116.67 119.98 1xr9 s ASP 38 Ca -0.02 -0.46 -0.13 0.00 0.71 0.00 0.00 52.55 52.65 1xr9 s ASP 38 Cb -0.14 -0.27 -0.05 0.00 1.01 0.00 0.00 42.92 43.48 1xr9 s ASP 38 CO -0.04 0.24 0.26 -0.76 0.21 0.00 0.00 175.17 175.08 1xr9 s LEU 39 N -0.81 4.28 -0.09 1.23 1.43 -1.26 0.05 118.68 123.50 1xr9 s LEU 39 Ca 0.09 0.51 -0.00 0.00 -1.03 0.00 0.00 54.13 53.69 1xr9 s LEU 39 Cb -0.09 -2.32 -0.03 0.00 0.03 0.00 0.00 46.19 43.79 1xr9 s LEU 39 CO 0.00 0.17 -0.07 -0.76 0.23 0.00 0.00 176.35 175.92 1xr9 s LEU 40 N 0.12 3.13 -0.30 1.79 1.43 0.20 -1.07 118.68 123.98 1xr9 s LEU 40 Ca 0.16 -0.08 -0.01 0.00 -1.03 0.00 0.00 54.13 53.16 1xr9 s LEU 40 Cb -0.13 -1.70 0.05 0.00 0.03 0.00 0.00 46.19 44.45 1xr9 s LEU 40 CO 0.04 0.30 0.00 -0.75 0.23 0.00 0.00 176.35 176.17 1xr9 s LYS 41 N -0.43 2.38 -1.12 1.70 2.20 -0.07 -2.01 119.74 122.38 1xr9 s LYS 41 Ca 0.06 -1.31 -0.24 0.00 -0.36 0.00 0.00 55.97 54.12 1xr9 s LYS 41 Cb -0.12 -3.18 0.02 0.00 -1.51 0.00 0.00 37.83 33.04 1xr9 s LYS 41 CO 0.02 -0.64 0.73 0.09 -0.36 0.00 0.00 175.35 175.19 1xr9 n ASN 42 N 4.60 -4.88 0.00 1.43 3.02 0.76 -1.70 115.26 118.48 1xr9 n ASN 42 Ca -0.12 -1.10 0.00 0.00 -0.03 0.00 0.00 54.58 53.32 1xr9 n ASN 42 Cb 0.43 -2.55 0.00 0.00 -0.61 0.00 0.00 39.78 37.05 1xr9 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xr9 n GLY 43 N -1.86 1.41 3.44 7.41 0.00 -1.26 -4.99 105.19 109.35 1xr9 n GLY 43 Ca -0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.57 1xr9 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xr9 s GLU 44 N -0.15 2.81 -0.01 1.61 2.02 -0.69 -5.00 118.70 119.29 1xr9 s GLU 44 Ca 0.00 -0.69 -0.30 0.00 0.02 0.00 0.00 54.97 54.00 1xr9 s GLU 44 Cb 0.00 -2.47 -0.06 0.00 0.10 0.00 0.00 34.13 31.70 1xr9 s GLU 44 CO 0.00 0.49 1.62 0.50 0.02 0.00 0.00 175.26 177.88 1xr9 s ARG 45 N -0.37 4.20 0.10 1.61 3.52 -1.26 -0.89 118.95 125.86 1xr9 s ARG 45 Ca 0.04 2.20 -0.30 0.00 -0.13 0.00 0.00 55.73 57.53 1xr9 s ARG 45 Cb -0.12 -3.81 -0.06 0.00 -1.56 0.00 0.00 34.95 29.39 1xr9 s ARG 45 CO 0.02 -0.77 1.11 0.42 -0.81 0.00 0.00 175.30 175.27 1xr9 s ILE 46 N 3.38 4.13 -0.02 4.11 1.01 -0.24 -4.94 121.20 128.65 1xr9 s ILE 46 Ca 0.72 1.66 -0.11 0.00 0.00 0.00 0.00 60.65 62.92 1xr9 s ILE 46 Cb -0.35 -4.06 -0.32 0.00 0.01 0.00 0.00 42.46 37.74 1xr9 s ILE 46 CO 0.30 0.20 0.80 -0.33 0.00 0.00 0.00 174.94 175.91 1xr9 h GLU 47 N 6.03 0.41 -3.84 2.79 5.08 -1.93 -3.41 114.58 119.71 1xr9 h GLU 47 Ca -0.43 -0.70 -0.77 0.00 -1.00 0.00 0.00 59.36 56.46 1xr9 h GLU 47 Cb 1.21 0.26 -0.28 0.00 0.50 0.00 0.00 28.75 30.45 1xr9 h GLU 47 CO 0.76 1.32 -0.04 0.15 -1.00 0.00 0.00 179.01 180.20 1xr9 s LYS 48 N -2.59 3.30 -0.12 2.33 1.02 -1.26 -4.99 119.74 117.43 1xr9 s LYS 48 Ca -0.13 -2.36 0.02 0.00 0.02 0.00 0.00 55.97 53.52 1xr9 s LYS 48 Cb 0.05 -4.27 0.01 0.00 -0.52 0.00 0.00 37.83 33.11 1xr9 s LYS 48 CO 0.88 -1.27 -0.17 0.08 -0.92 0.00 0.00 175.35 173.95 1xr9 s VAL 49 N 0.34 1.66 0.55 3.17 1.01 -1.26 -4.73 120.40 121.13 1xr9 s VAL 49 Ca 0.15 -0.73 0.02 0.00 0.00 0.00 0.00 61.98 61.42 1xr9 s VAL 49 Cb -0.15 -1.50 0.03 0.00 0.00 0.00 0.00 36.38 34.76 1xr9 s VAL 49 CO -0.06 0.47 0.76 -1.61 0.00 0.00 0.00 175.10 174.66 1xr9 s GLU 50 N 0.99 2.54 0.11 2.72 8.01 -0.86 -4.91 118.70 127.29 1xr9 s GLU 50 Ca -0.05 -0.84 -0.08 0.00 0.01 0.00 0.00 54.97 54.00 1xr9 s GLU 50 Cb -0.15 -2.51 -0.01 0.00 -4.31 0.00 0.00 34.13 27.16 1xr9 s GLU 50 CO -0.03 -0.70 0.21 -3.38 0.01 0.00 0.00 175.26 171.37 1xr9 s HIS 51 N -2.74 0.26 0.98 1.61 -3.43 -1.26 -2.23 115.29 108.49 1xr9 s HIS 51 Ca 0.57 -0.67 -0.12 0.00 -0.80 0.00 0.00 55.06 54.04 1xr9 s HIS 51 Cb -0.10 -0.08 0.18 0.00 -1.43 0.00 0.00 32.58 31.15 1xr9 s HIS 51 CO 0.38 -0.59 1.09 -1.54 -2.00 0.00 0.00 174.74 172.07 1xr9 s SER 52 N -2.90 2.69 0.19 7.38 1.04 -0.64 -4.99 113.70 116.48 1xr9 s SER 52 Ca 0.09 1.34 -0.30 0.00 0.48 0.00 0.00 55.95 57.57 1xr9 s SER 52 Cb 0.05 -2.02 -0.08 0.00 0.10 0.00 0.00 66.02 64.06 1xr9 s SER 52 CO -0.07 -3.11 1.14 -1.81 0.98 0.00 0.00 173.24 170.37 1xr9 s ASP 53 N -3.32 7.20 -0.16 7.02 1.01 -1.26 -4.80 116.67 122.36 1xr9 s ASP 53 Ca 0.65 2.17 -0.39 0.00 0.71 0.00 0.00 52.55 55.69 1xr9 s ASP 53 Cb -0.19 -2.61 -0.16 0.00 1.01 0.00 0.00 42.92 40.97 1xr9 s ASP 53 CO 0.58 -0.27 1.65 -0.11 0.21 0.00 0.00 175.17 177.23 1xr9 n LEU 54 N 2.27 2.30 0.00 1.23 7.94 -1.26 -4.95 117.00 124.53 1xr9 n LEU 54 Ca 0.03 1.08 -0.04 0.00 -1.11 0.00 0.00 56.01 55.97 1xr9 n LEU 54 Cb 0.45 -1.18 -0.01 0.00 0.53 0.00 0.00 43.42 43.21 1xr9 n LEU 54 CO 0.55 -0.56 0.00 -0.24 -1.11 0.00 0.00 177.39 176.03 1xr9 n SER 55 N 4.69 -0.21 -3.60 1.96 2.88 -1.24 -5.06 113.62 113.04 1xr9 n SER 55 Ca 0.24 -1.42 -0.13 0.00 -1.33 0.00 0.00 58.87 56.22 1xr9 n SER 55 Cb 0.16 0.43 -0.06 0.00 -0.75 0.00 0.00 64.21 63.99 1xr9 n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1xr9 s PHE 56 N -3.32 -0.37 0.76 0.66 -0.12 -1.26 -2.07 117.98 112.27 1xr9 s PHE 56 Ca 0.07 0.38 -0.09 0.00 -0.05 0.00 0.00 56.93 57.24 1xr9 s PHE 56 Cb 0.00 0.30 0.09 0.00 -0.63 0.00 0.00 43.02 42.78 1xr9 s PHE 56 CO 0.05 -0.62 1.09 -1.12 -0.05 0.00 0.00 175.22 174.57 1xr9 s SER 57 N -2.01 4.47 0.59 1.98 0.01 -0.08 -4.92 113.70 113.73 1xr9 s SER 57 Ca -0.05 0.43 0.29 0.00 1.31 0.00 0.00 55.95 57.93 1xr9 s SER 57 Cb -0.01 -0.94 1.52 0.00 0.21 0.00 0.00 66.02 66.81 1xr9 s SER 57 CO -0.02 -1.84 1.96 0.11 0.41 0.00 0.00 173.24 173.85 1xr9 h LYS 58 N -0.84 0.00 -0.50 12.44 1.57 -2.02 0.22 116.57 127.44 1xr9 h LYS 58 Ca -0.44 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.34 1xr9 h LYS 58 Cb 1.30 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.61 1xr9 h LYS 58 CO 0.57 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 179.05 1xr9 n ASP 59 N -3.77 2.61 0.00 0.86 5.75 -1.26 -4.91 116.55 115.82 1xr9 n ASP 59 Ca 0.06 -2.11 0.00 0.00 -0.01 0.00 0.00 54.79 52.74 1xr9 n ASP 59 Cb 0.57 -0.35 0.00 0.00 -1.03 0.00 0.00 41.12 40.30 1xr9 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1xr9 n TRP 60 N 0.68 0.00 -2.25 2.11 7.02 0.78 -5.01 117.44 120.77 1xr9 n TRP 60 Ca 0.15 0.00 -0.33 0.00 -1.02 0.00 0.00 57.50 56.29 1xr9 n TRP 60 Cb 0.45 -0.07 -0.01 0.00 -2.42 0.00 0.00 31.31 29.26 1xr9 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1xr9 s SER 61 N -3.82 5.98 0.42 -0.99 1.04 -1.26 -4.68 113.70 110.39 1xr9 s SER 61 Ca 0.00 1.90 -0.05 0.00 0.48 0.00 0.00 55.95 58.28 1xr9 s SER 61 Cb 0.00 -2.55 -0.04 0.00 0.10 0.00 0.00 66.02 63.53 1xr9 s SER 61 CO 0.00 -1.03 0.71 -0.36 0.98 0.00 0.00 173.24 173.54 1xr9 s PHE 62 N -2.20 3.53 -0.01 5.02 0.08 -0.13 -0.90 117.98 123.35 1xr9 s PHE 62 Ca 0.66 0.74 -0.11 0.00 0.12 0.00 0.00 56.93 58.34 1xr9 s PHE 62 Cb -0.17 -2.23 0.01 0.00 -0.57 0.00 0.00 43.02 40.07 1xr9 s PHE 62 CO 0.29 -0.13 0.24 1.52 -0.10 0.00 0.00 175.22 177.04 1xr9 s TYR 63 N -2.54 -0.10 -0.04 0.36 -0.85 -0.88 -1.69 117.35 111.61 1xr9 s TYR 63 Ca 0.46 0.14 -0.07 0.00 -0.52 0.00 0.00 57.07 57.08 1xr9 s TYR 63 Cb -0.10 0.04 0.01 0.00 0.38 0.00 0.00 41.96 42.29 1xr9 s TYR 63 CO 0.40 -0.33 0.18 -0.51 -1.52 0.00 0.00 175.55 173.77 1xr9 s LEU 64 N -1.22 1.36 -0.22 -3.49 1.43 -0.34 -3.71 118.68 112.48 1xr9 s LEU 64 Ca -0.13 0.17 -0.05 0.00 -1.03 0.00 0.00 54.13 53.09 1xr9 s LEU 64 Cb -0.06 0.68 -0.02 0.00 0.03 0.00 0.00 46.19 46.83 1xr9 s LEU 64 CO 0.03 -0.19 -0.01 -0.22 0.23 0.00 0.00 176.35 176.20 1xr9 s LEU 65 N -0.47 3.10 -0.16 1.79 2.96 -1.26 -1.61 118.68 123.03 1xr9 s LEU 65 Ca -0.06 -0.31 -0.08 0.00 -0.22 0.00 0.00 54.13 53.47 1xr9 s LEU 65 Cb -0.04 -1.80 -0.04 0.00 0.50 0.00 0.00 46.19 44.81 1xr9 s LEU 65 CO 0.01 -0.01 0.10 -0.31 -1.32 0.00 0.00 176.35 174.83 1xr9 s TYR 66 N 1.42 3.41 -0.04 5.38 1.51 -0.70 -1.62 117.35 126.71 1xr9 s TYR 66 Ca 0.05 0.32 -0.14 0.00 -1.01 0.00 0.00 57.07 56.29 1xr9 s TYR 66 Cb -0.15 -2.03 0.03 0.00 -0.11 0.00 0.00 41.96 39.70 1xr9 s TYR 66 CO -0.00 0.43 0.31 1.52 -1.11 0.00 0.00 175.55 176.70 1xr9 s TYR 67 N -0.24 -0.23 0.02 2.71 1.13 -0.95 -0.95 117.35 118.84 1xr9 s TYR 67 Ca 0.10 0.43 -0.02 0.00 -1.41 0.00 0.00 57.07 56.17 1xr9 s TYR 67 Cb -0.12 0.10 -0.02 0.00 -1.10 0.00 0.00 41.96 40.83 1xr9 s TYR 67 CO 0.01 -0.33 0.01 -0.08 -2.51 0.00 0.00 175.55 172.65 1xr9 s THR 68 N -0.92 0.11 0.22 -3.49 -1.32 -0.86 -2.04 115.64 107.35 1xr9 s THR 68 Ca -0.10 -0.91 -0.30 0.00 -1.21 0.00 0.00 61.69 59.17 1xr9 s THR 68 Cb -0.04 -0.37 -0.10 0.00 -1.51 0.00 0.00 72.50 70.48 1xr9 s THR 68 CO 0.03 -0.50 1.42 -0.70 -2.21 0.00 0.00 174.62 172.66 1xr9 s GLU 69 N -1.59 4.29 0.17 7.08 2.12 -1.26 -0.62 118.70 128.90 1xr9 s GLU 69 Ca -0.14 2.24 -0.13 0.00 0.36 0.00 0.00 54.97 57.30 1xr9 s GLU 69 Cb -0.08 -3.14 0.01 0.00 0.26 0.00 0.00 34.13 31.17 1xr9 s GLU 69 CO -0.01 -0.40 0.39 -0.59 -0.54 0.00 0.00 175.26 174.11 1xr9 s PHE 70 N 0.17 0.15 -0.30 5.30 -0.71 0.40 -4.86 117.98 118.14 1xr9 s PHE 70 Ca 0.60 -0.51 0.01 0.00 -1.04 0.00 0.00 56.93 55.98 1xr9 s PHE 70 Cb -0.40 0.14 0.09 0.00 -1.21 0.00 0.00 43.02 41.64 1xr9 s PHE 70 CO 0.40 -0.80 0.06 0.99 -1.34 0.00 0.00 175.22 174.54 1xr9 s THR 71 N -3.92 1.30 0.57 -4.49 2.01 -1.26 0.75 115.64 110.60 1xr9 s THR 71 Ca 0.13 -1.57 -0.19 0.00 0.31 0.00 0.00 61.69 60.38 1xr9 s THR 71 Cb 0.01 -1.91 -0.05 0.00 0.01 0.00 0.00 72.50 70.57 1xr9 s THR 71 CO -0.02 -0.55 1.13 -2.16 -0.69 0.00 0.00 174.62 172.33 1xr9 s PRO 72 N 1.42 3.24 0.37 4.92 0.04 -1.26 -4.75 135.00 138.99 1xr9 s PRO 72 Ca 0.07 1.57 0.06 0.00 0.04 0.00 0.00 61.00 62.74 1xr9 s PRO 72 Cb -0.18 -1.99 -0.02 0.00 0.04 0.00 0.00 34.50 32.35 1xr9 s PRO 72 CO -0.17 -0.93 0.20 0.25 0.04 0.00 0.00 177.00 176.39 1xr9 n THR 73 N -1.53 0.00 0.07 1.26 -2.24 -1.26 0.27 114.28 110.85 1xr9 n THR 73 Ca 0.11 -2.37 -0.10 0.00 -2.27 0.00 0.00 64.05 59.42 1xr9 n THR 73 Cb 0.51 1.00 -0.01 0.00 -2.10 0.00 0.00 70.33 69.73 1xr9 n THR 73 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1xr9 h GLU 74 N 0.00 0.30 0.17 -0.78 5.08 -1.97 -3.39 114.58 113.99 1xr9 h GLU 74 Ca -0.28 -0.31 -0.01 0.00 -1.00 0.00 0.00 59.36 57.77 1xr9 h GLU 74 Cb 1.19 0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.53 1xr9 h GLU 74 CO 0.43 1.00 -0.08 0.87 -1.00 0.00 0.00 179.01 180.22 1xr9 h LYS 75 N 0.17 -0.22 -6.73 2.33 1.57 -2.02 -3.47 116.57 108.20 1xr9 h LYS 75 Ca -0.05 0.02 -0.56 0.00 -1.87 0.00 0.00 60.65 58.18 1xr9 h LYS 75 Cb 1.49 0.05 0.09 0.00 0.08 0.00 0.00 32.23 33.95 1xr9 h LYS 75 CO 0.14 -0.15 0.70 -0.25 -0.57 0.00 0.00 179.45 179.33 1xr9 n ASP 76 N -3.09 3.26 -4.58 0.86 8.00 -1.26 -5.01 116.55 114.74 1xr9 n ASP 76 Ca -0.03 1.17 -0.34 0.00 0.71 0.00 0.00 54.79 56.30 1xr9 n ASP 76 Cb 0.09 -1.52 -0.11 0.00 -0.02 0.00 0.00 41.12 39.56 1xr9 n ASP 76 CO 0.00 0.00 0.00 -1.61 -0.39 0.00 0.00 177.20 175.20 1xr9 s GLU 77 N -0.93 2.79 0.11 -1.24 2.02 -1.26 -4.72 118.70 115.47 1xr9 s GLU 77 Ca 0.62 -0.54 0.09 0.00 0.02 0.00 0.00 54.97 55.16 1xr9 s GLU 77 Cb -0.56 -2.61 -0.04 0.00 0.10 0.00 0.00 34.13 31.03 1xr9 s GLU 77 CO 0.53 0.65 -0.22 0.71 0.02 0.00 0.00 175.26 176.95 1xr9 s TYR 78 N -0.76 1.87 0.26 1.61 2.02 -1.26 -0.17 117.35 120.92 1xr9 s TYR 78 Ca 0.12 -0.42 -0.16 0.00 -0.37 0.00 0.00 57.07 56.24 1xr9 s TYR 78 Cb -0.11 -1.02 0.01 0.00 -0.40 0.00 0.00 41.96 40.44 1xr9 s TYR 78 CO 0.02 0.24 0.58 0.00 -1.57 0.00 0.00 175.55 174.81 1xr9 s ALA 79 N -1.23 -0.63 -0.06 3.71 0.00 -0.85 -0.92 121.76 121.78 1xr9 s ALA 79 Ca 0.08 -0.65 0.04 0.00 0.00 0.00 0.00 51.96 51.43 1xr9 s ALA 79 Cb -0.10 0.98 -0.00 0.00 0.00 0.00 0.00 23.12 24.00 1xr9 s ALA 79 CO 0.05 -0.93 -0.18 0.00 0.00 0.00 0.00 175.76 174.70 1xr9 s ARG 81 N 0.18 3.16 -0.07 0.00 3.52 0.11 -0.92 118.95 124.93 1xr9 s ARG 81 Ca -0.08 -0.78 0.03 0.00 -0.13 0.00 0.00 55.73 54.77 1xr9 s ARG 81 Cb -0.13 -2.56 0.01 0.00 -1.56 0.00 0.00 34.95 30.71 1xr9 s ARG 81 CO 0.03 0.02 -0.16 0.08 -0.81 0.00 0.00 175.30 174.46 1xr9 s VAL 82 N 0.79 1.40 0.05 7.11 1.01 0.36 -0.74 120.40 130.38 1xr9 s VAL 82 Ca -0.06 -0.64 0.08 0.00 0.00 0.00 0.00 61.98 61.35 1xr9 s VAL 82 Cb -0.15 -1.24 -0.03 0.00 0.00 0.00 0.00 36.38 34.95 1xr9 s VAL 82 CO -0.00 0.41 -0.23 0.21 0.00 0.00 0.00 175.10 175.49 1xr9 s ASN 83 N 0.49 2.78 0.09 3.32 3.84 0.40 -0.23 114.94 125.62 1xr9 s ASN 83 Ca -0.14 -0.55 -0.21 0.00 0.21 0.00 0.00 52.86 52.16 1xr9 s ASN 83 Cb -0.16 -0.24 0.05 0.00 -0.55 0.00 0.00 41.25 40.36 1xr9 s ASN 83 CO 0.05 0.20 0.52 -2.28 -2.79 0.00 0.00 177.10 172.80 1xr9 s HIS 84 N -0.80 -0.41 0.56 0.43 5.65 -1.26 -0.78 115.29 118.67 1xr9 s HIS 84 Ca 0.09 0.33 0.28 0.00 0.25 0.00 0.00 55.06 56.01 1xr9 s HIS 84 Cb -0.09 0.38 1.47 0.00 -1.18 0.00 0.00 32.58 33.15 1xr9 s HIS 84 CO 0.02 -0.71 1.96 -0.24 -0.65 0.00 0.00 174.74 175.13 1xr9 h VAL 85 N 2.51 0.56 0.00 0.89 3.04 -1.95 -1.00 116.25 120.29 1xr9 h VAL 85 Ca -0.32 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.37 1xr9 h VAL 85 Cb 1.24 0.69 0.00 0.00 -2.01 0.00 0.00 31.29 31.21 1xr9 h VAL 85 CO 0.42 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.33 1xr9 n THR 86 N -4.08 0.65 -4.15 3.17 -2.24 -1.26 -4.76 114.28 101.61 1xr9 n THR 86 Ca 0.09 -0.16 -0.35 0.00 -2.27 0.00 0.00 64.05 61.37 1xr9 n THR 86 Cb 0.64 -0.73 -0.10 0.00 -2.10 0.00 0.00 70.33 68.04 1xr9 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1xr9 s LEU 87 N -4.52 3.70 0.41 3.22 1.43 -0.38 -4.98 118.68 117.55 1xr9 s LEU 87 Ca 0.09 0.08 0.22 0.00 -1.03 0.00 0.00 54.13 53.49 1xr9 s LEU 87 Cb 0.12 -1.91 0.55 0.00 0.03 0.00 0.00 46.19 44.98 1xr9 s LEU 87 CO 0.55 0.23 1.67 0.77 0.23 0.00 0.00 176.35 179.80 1xr9 h SER 88 N 6.25 0.00 -5.06 2.29 4.64 -1.85 -3.44 113.55 116.38 1xr9 h SER 88 Ca -0.40 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.81 1xr9 h SER 88 Cb 1.18 0.00 -0.17 0.00 -0.31 0.00 0.00 62.40 63.10 1xr9 h SER 88 CO 0.65 0.22 -0.38 0.00 -0.87 0.00 0.00 176.83 176.44 1xr9 s GLN 89 N -3.32 0.70 0.46 4.77 -2.07 -1.26 -5.14 119.66 113.79 1xr9 s GLN 89 Ca 0.04 -0.61 -0.23 0.00 -1.82 0.00 0.00 55.36 52.74 1xr9 s GLN 89 Cb 0.08 0.29 -0.09 0.00 -1.09 0.00 0.00 33.01 32.20 1xr9 s GLN 89 CO 0.67 -0.20 1.04 -2.30 -1.32 0.00 0.00 175.29 173.18 1xr9 n PRO 90 N 0.71 1.36 -4.08 9.60 -0.02 -1.26 -4.94 135.00 136.36 1xr9 n PRO 90 Ca -0.19 0.49 -0.35 0.00 -2.02 0.00 0.00 63.50 61.43 1xr9 n PRO 90 Cb 0.59 -2.13 -0.09 0.00 -0.02 0.00 0.00 33.50 31.85 1xr9 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1xr9 s LYS 91 N -2.20 3.72 -0.15 -0.52 2.20 0.68 -4.90 119.74 118.57 1xr9 s LYS 91 Ca 0.65 -0.34 0.00 0.00 -0.36 0.00 0.00 55.97 55.93 1xr9 s LYS 91 Cb -0.52 -3.12 -0.00 0.00 -1.51 0.00 0.00 37.83 32.68 1xr9 s LYS 91 CO 0.55 0.41 -0.16 0.42 -0.36 0.00 0.00 175.35 176.21 1xr9 s ILE 92 N -0.02 2.65 -0.18 5.43 1.01 -1.26 -0.49 121.20 128.34 1xr9 s ILE 92 Ca 0.06 -0.78 0.00 0.00 0.00 0.00 0.00 60.65 59.93 1xr9 s ILE 92 Cb -0.12 -2.11 0.01 0.00 0.01 0.00 0.00 42.46 40.24 1xr9 s ILE 92 CO 0.01 0.52 -0.16 -0.69 0.00 0.00 0.00 174.94 174.62 1xr9 s VAL 93 N 0.75 2.49 0.27 2.92 1.01 -0.10 -4.97 120.40 122.77 1xr9 s VAL 93 Ca -0.07 -0.81 -0.29 0.00 0.00 0.00 0.00 61.98 60.82 1xr9 s VAL 93 Cb -0.15 -2.06 -0.09 0.00 0.00 0.00 0.00 36.38 34.07 1xr9 s VAL 93 CO 0.01 0.51 0.95 -0.54 0.00 0.00 0.00 175.10 176.03 1xr9 s LYS 94 N 1.13 4.76 0.07 2.72 1.02 -1.26 -1.26 119.74 126.92 1xr9 s LYS 94 Ca 0.01 1.46 -0.31 0.00 0.02 0.00 0.00 55.97 57.15 1xr9 s LYS 94 Cb -0.14 -3.12 -0.07 0.00 -0.52 0.00 0.00 37.83 33.97 1xr9 s LYS 94 CO -0.06 0.42 1.45 -0.46 -0.92 0.00 0.00 175.35 175.78 1xr9 s TRP 95 N -1.31 2.98 -0.19 3.18 -0.00 -0.10 -4.84 118.94 118.65 1xr9 s TRP 95 Ca 0.44 0.79 0.01 0.00 -0.00 0.00 0.00 56.10 57.34 1xr9 s TRP 95 Cb -0.24 -3.74 0.04 0.00 -0.00 0.00 0.00 33.47 29.53 1xr9 s TRP 95 CO 0.30 -2.71 -0.11 0.34 -0.00 0.00 0.00 176.95 174.77 1xr9 s ASP 96 N 1.56 3.26 0.52 5.86 -1.08 -1.26 -4.77 116.67 120.75 1xr9 s ASP 96 Ca 0.66 -0.81 0.39 0.00 -0.52 0.00 0.00 52.55 52.28 1xr9 s ASP 96 Cb -0.36 -1.23 1.57 0.00 -1.46 0.00 0.00 42.92 41.44 1xr9 s ASP 96 CO 0.29 -0.13 1.67 -0.09 0.52 0.00 0.00 175.17 177.44 1xr9 h ARG 97 N 7.99 0.05 -0.59 4.34 2.43 -1.94 -1.00 114.38 125.66 1xr9 h ARG 97 Ca -0.30 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.87 1xr9 h ARG 97 Cb 1.11 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.64 1xr9 h ARG 97 CO 0.49 0.03 0.00 -0.25 -1.51 0.00 0.00 179.97 178.73 1xr9 n ASP 98 N -4.23 3.29 0.00 -3.80 8.00 -1.26 -4.89 116.55 113.65 1xr9 n ASP 98 Ca 0.35 -2.12 0.00 0.00 0.71 0.00 0.00 54.79 53.73 1xr9 n ASP 98 Cb 1.56 -0.42 0.00 0.00 -0.02 0.00 0.00 41.12 42.23 1xr9 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04