#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xr8 n GLN 2 N 0.00 -2.42 -4.32 6.28 6.02 -1.18 -5.04 117.38 116.72 1xr8 n GLN 2 Ca 0.00 2.02 -0.18 0.00 -0.01 0.00 0.00 57.00 58.83 1xr8 n GLN 2 Cb 0.00 -2.26 -0.14 0.00 1.02 0.00 0.00 30.24 28.86 1xr8 n GLN 2 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 1xr8 s ARG 3 N -1.56 0.70 0.12 -1.09 0.52 0.14 -4.92 118.95 112.86 1xr8 s ARG 3 Ca 0.00 -0.39 -0.17 0.00 -0.52 0.00 0.00 55.73 54.65 1xr8 s ARG 3 Cb 0.00 -0.67 -0.07 0.00 0.52 0.00 0.00 34.95 34.74 1xr8 s ARG 3 CO 0.00 0.18 0.57 -0.08 0.02 0.00 0.00 175.30 175.98 1xr8 s THR 4 N -0.37 4.79 0.32 0.02 -1.32 -1.26 -2.29 115.64 115.53 1xr8 s THR 4 Ca 0.02 1.01 -0.29 0.00 -1.21 0.00 0.00 61.69 61.21 1xr8 s THR 4 Cb -0.04 -3.80 -0.11 0.00 -1.51 0.00 0.00 72.50 67.04 1xr8 s THR 4 CO -0.00 0.36 1.51 -2.16 -2.21 0.00 0.00 174.62 172.12 1xr8 s PRO 5 N -1.63 4.16 0.37 7.08 0.04 -1.26 -4.38 135.00 139.38 1xr8 s PRO 5 Ca 0.35 2.50 -0.19 0.00 0.04 0.00 0.00 61.00 63.70 1xr8 s PRO 5 Cb -0.17 -3.02 -0.10 0.00 0.04 0.00 0.00 34.50 31.25 1xr8 s PRO 5 CO 0.19 -0.52 0.85 0.15 0.04 0.00 0.00 177.00 177.70 1xr8 s LYS 6 N -1.10 4.15 -0.04 4.56 1.02 0.94 -4.89 119.74 124.38 1xr8 s LYS 6 Ca 0.58 0.92 0.01 0.00 0.02 0.00 0.00 55.97 57.50 1xr8 s LYS 6 Cb -0.46 -2.35 0.02 0.00 -0.52 0.00 0.00 37.83 34.52 1xr8 s LYS 6 CO 0.52 0.09 -0.02 0.42 -0.92 0.00 0.00 175.35 175.44 1xr8 s ILE 7 N -2.03 0.37 -0.04 2.17 1.01 -1.26 -1.03 121.20 120.39 1xr8 s ILE 7 Ca 0.57 -0.01 0.03 0.00 0.00 0.00 0.00 60.65 61.24 1xr8 s ILE 7 Cb -0.10 -0.44 0.00 0.00 0.01 0.00 0.00 42.46 41.93 1xr8 s ILE 7 CO 0.16 0.19 -0.11 -1.10 0.00 0.00 0.00 174.94 174.08 1xr8 s GLN 8 N 1.06 1.26 -0.08 2.79 -0.21 -0.75 -4.98 119.66 118.76 1xr8 s GLN 8 Ca -0.09 -0.39 0.05 0.00 0.02 0.00 0.00 55.36 54.95 1xr8 s GLN 8 Cb -0.14 -1.13 -0.01 0.00 1.00 0.00 0.00 33.01 32.73 1xr8 s GLN 8 CO -0.01 0.13 -0.24 0.08 -2.12 0.00 0.00 175.29 173.13 1xr8 s VAL 9 N 0.23 2.07 0.12 1.09 1.01 -1.26 -0.84 120.40 122.81 1xr8 s VAL 9 Ca -0.05 -1.04 -0.25 0.00 0.00 0.00 0.00 61.98 60.64 1xr8 s VAL 9 Cb -0.10 -1.76 0.08 0.00 0.00 0.00 0.00 36.38 34.60 1xr8 s VAL 9 CO 0.01 0.57 1.11 -0.72 0.00 0.00 0.00 175.10 176.07 1xr8 s TYR 10 N 0.08 0.02 0.08 5.22 1.13 -0.93 -4.60 117.35 118.35 1xr8 s TYR 10 Ca -0.11 -0.32 0.05 0.00 -1.41 0.00 0.00 57.07 55.29 1xr8 s TYR 10 Cb -0.16 0.65 -0.04 0.00 -1.10 0.00 0.00 41.96 41.31 1xr8 s TYR 10 CO 0.06 -0.70 -0.06 -1.54 -2.51 0.00 0.00 175.55 170.81 1xr8 s SER 11 N -3.38 4.68 0.16 -0.18 1.04 -1.26 0.14 113.70 114.90 1xr8 s SER 11 Ca 0.21 -0.26 -0.17 0.00 0.48 0.00 0.00 55.95 56.21 1xr8 s SER 11 Cb -0.01 -1.02 0.08 0.00 0.10 0.00 0.00 66.02 65.17 1xr8 s SER 11 CO 0.03 0.20 1.69 -0.09 0.98 0.00 0.00 173.24 176.04 1xr8 h ARG 12 N 3.72 0.04 -6.14 4.02 2.43 -1.48 -3.44 114.38 113.53 1xr8 h ARG 12 Ca -0.48 -0.00 -0.54 0.00 -0.81 0.00 0.00 59.98 58.14 1xr8 h ARG 12 Cb 1.17 -0.01 -0.08 0.00 -0.42 0.00 0.00 29.97 30.63 1xr8 h ARG 12 CO 0.55 0.03 -0.57 -1.01 -1.51 0.00 0.00 179.97 177.47 1xr8 s HIS 13 N -6.20 2.75 0.16 2.20 3.76 -1.26 -5.04 115.29 111.66 1xr8 s HIS 13 Ca -0.14 -0.31 -0.34 0.00 -0.15 0.00 0.00 55.06 54.13 1xr8 s HIS 13 Cb 0.13 -1.49 -0.15 0.00 1.11 0.00 0.00 32.58 32.18 1xr8 s HIS 13 CO 0.70 0.43 1.30 -2.30 -0.85 0.00 0.00 174.74 174.03 1xr8 n PRO 14 N -1.08 1.45 -2.54 8.40 -0.02 -1.26 -4.89 135.00 135.05 1xr8 n PRO 14 Ca -0.04 0.52 -0.42 0.00 -2.02 0.00 0.00 63.50 61.53 1xr8 n PRO 14 Cb 0.60 -2.12 -0.03 0.00 -0.02 0.00 0.00 33.50 31.94 1xr8 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1xr8 s ALA 15 N 0.13 3.46 -0.11 3.55 0.00 -1.26 -5.03 121.76 122.50 1xr8 s ALA 15 Ca 0.76 0.54 0.02 0.00 0.00 0.00 0.00 51.96 53.28 1xr8 s ALA 15 Cb -0.82 -3.49 0.01 0.00 0.00 0.00 0.00 23.12 18.83 1xr8 s ALA 15 CO 0.49 -0.70 -0.18 -1.83 0.00 0.00 0.00 175.76 173.53 1xr8 s GLU 16 N 2.13 2.52 0.19 0.00 -1.05 -1.26 -5.11 118.70 116.12 1xr8 s GLU 16 Ca 0.53 -0.68 -0.32 0.00 -0.15 0.00 0.00 54.97 54.35 1xr8 s GLU 16 Cb -0.22 -2.05 -0.15 0.00 -0.44 0.00 0.00 34.13 31.26 1xr8 s GLU 16 CO 0.21 0.01 1.16 0.09 0.95 0.00 0.00 175.26 177.67 1xr8 n ASN 17 N 3.99 1.44 0.00 0.83 3.02 -1.26 -1.32 115.26 121.96 1xr8 n ASN 17 Ca -0.20 1.15 0.00 0.00 -0.03 0.00 0.00 54.58 55.50 1xr8 n ASN 17 Cb 0.52 -1.24 0.00 0.00 -0.61 0.00 0.00 39.78 38.45 1xr8 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xr8 n GLY 18 N 1.93 2.89 3.73 7.41 0.00 0.42 -4.97 105.19 116.59 1xr8 n GLY 18 Ca 0.14 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.77 1xr8 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1xr8 s LYS 19 N -0.08 4.41 0.21 1.61 2.20 -0.44 -4.96 119.74 122.69 1xr8 s LYS 19 Ca 0.00 0.79 -0.30 0.00 -0.36 0.00 0.00 55.97 56.09 1xr8 s LYS 19 Cb 0.00 -3.43 -0.09 0.00 -1.51 0.00 0.00 37.83 32.80 1xr8 s LYS 19 CO 0.00 0.13 1.36 0.45 -0.36 0.00 0.00 175.35 176.93 1xr8 s SER 20 N 0.59 6.81 0.18 1.43 0.15 -1.26 -4.17 113.70 117.43 1xr8 s SER 20 Ca 0.34 2.49 -0.00 0.00 0.70 0.00 0.00 55.95 59.48 1xr8 s SER 20 Cb -0.17 -2.61 0.00 0.00 -1.71 0.00 0.00 66.02 61.52 1xr8 s SER 20 CO 0.17 -0.59 0.23 -3.20 1.20 0.00 0.00 173.24 171.05 1xr8 n ASN 21 N 2.56 -0.63 -4.21 5.45 2.85 0.19 -5.00 115.26 116.48 1xr8 n ASN 21 Ca 0.06 -1.98 -0.29 0.00 -0.11 0.00 0.00 54.58 52.26 1xr8 n ASN 21 Cb 0.42 1.20 -0.16 0.00 1.24 0.00 0.00 39.78 42.48 1xr8 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1xr8 s PHE 22 N -3.72 2.09 -0.21 1.20 0.40 -1.26 -0.35 117.98 116.12 1xr8 s PHE 22 Ca 0.16 -0.60 -0.12 0.00 -0.60 0.00 0.00 56.93 55.77 1xr8 s PHE 22 Cb -0.00 -1.38 -0.05 0.00 0.51 0.00 0.00 43.02 42.10 1xr8 s PHE 22 CO 0.11 -0.19 0.20 -1.17 0.70 0.00 0.00 175.22 174.88 1xr8 s LEU 23 N -0.09 4.17 -0.06 -0.37 2.96 -0.26 -1.09 118.68 123.95 1xr8 s LEU 23 Ca -0.03 0.26 0.05 0.00 -0.22 0.00 0.00 54.13 54.19 1xr8 s LEU 23 Cb -0.12 -2.20 -0.02 0.00 0.50 0.00 0.00 46.19 44.35 1xr8 s LEU 23 CO 0.03 0.09 -0.20 0.20 -1.32 0.00 0.00 176.35 175.15 1xr8 s ASN 24 N 0.75 3.55 -0.16 3.68 0.01 0.12 -2.38 114.94 120.51 1xr8 s ASN 24 Ca 0.11 -0.36 0.02 0.00 -0.71 0.00 0.00 52.86 51.91 1xr8 s ASN 24 Cb -0.13 -0.87 0.01 0.00 0.41 0.00 0.00 41.25 40.68 1xr8 s ASN 24 CO 0.03 0.28 -0.21 0.00 -1.51 0.00 0.00 177.10 175.69 1xr8 s TYR 26 N 1.07 3.19 -0.15 0.00 5.04 -0.02 -0.39 117.35 126.09 1xr8 s TYR 26 Ca -0.01 -1.93 -0.04 0.00 -2.44 0.00 0.00 57.07 52.65 1xr8 s TYR 26 Cb -0.14 -2.03 -0.03 0.00 0.35 0.00 0.00 41.96 40.11 1xr8 s TYR 26 CO -0.08 -0.81 -0.01 0.14 -1.34 0.00 0.00 175.55 173.45 1xr8 s VAL 27 N 1.22 4.17 0.34 3.14 -7.23 -0.39 -1.80 120.40 119.84 1xr8 s VAL 27 Ca -0.05 -0.27 -0.01 0.00 -1.81 0.00 0.00 61.98 59.85 1xr8 s VAL 27 Cb -0.19 -2.83 -0.00 0.00 0.56 0.00 0.00 36.38 33.92 1xr8 s VAL 27 CO -0.04 0.50 0.45 -0.94 -0.31 0.00 0.00 175.10 174.76 1xr8 s SER 28 N 0.17 1.00 0.00 4.85 1.04 -0.20 -0.85 113.70 119.71 1xr8 s SER 28 Ca 0.00 -1.52 0.00 0.00 0.48 0.00 0.00 55.95 54.92 1xr8 s SER 28 Cb -0.13 0.65 0.00 0.00 0.10 0.00 0.00 66.02 66.63 1xr8 s SER 28 CO 0.02 -1.26 0.00 0.61 0.98 0.00 0.00 173.24 173.59 1xr8 n GLY 29 N -0.57 0.34 3.90 7.32 0.00 -0.99 -0.04 105.19 115.14 1xr8 n GLY 29 Ca 0.02 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.82 1xr8 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1xr8 s PHE 30 N -1.75 3.29 -0.28 1.61 -0.71 -1.23 -4.40 117.98 114.50 1xr8 s PHE 30 Ca 0.00 -0.06 -0.20 0.00 -1.04 0.00 0.00 56.93 55.64 1xr8 s PHE 30 Cb 0.00 -1.49 0.12 0.00 -1.21 0.00 0.00 43.02 40.44 1xr8 s PHE 30 CO 0.00 0.48 0.92 -1.58 -1.34 0.00 0.00 175.22 173.70 1xr8 s HIS 31 N -2.04 -0.66 0.71 3.49 2.46 -0.97 -0.88 115.29 117.40 1xr8 s HIS 31 Ca 0.33 1.41 -0.12 0.00 0.47 0.00 0.00 55.06 57.15 1xr8 s HIS 31 Cb -0.09 0.40 0.18 0.00 -0.13 0.00 0.00 32.58 32.94 1xr8 s HIS 31 CO 0.27 -0.32 0.66 -0.35 -2.47 0.00 0.00 174.74 172.53 1xr8 n PRO 32 N 3.27 -2.14 0.00 2.88 -0.04 -1.26 -0.68 135.00 137.02 1xr8 n PRO 32 Ca -0.17 -1.05 0.12 0.00 -0.04 0.00 0.00 63.50 62.37 1xr8 n PRO 32 Cb 0.57 -0.95 0.34 0.00 -0.04 0.00 0.00 33.50 33.41 1xr8 n PRO 32 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 1xr8 n SER 33 N -4.05 0.39 -4.70 3.54 3.41 -1.26 -4.81 113.62 106.13 1xr8 n SER 33 Ca 0.09 -0.07 -0.42 0.00 -0.26 0.00 0.00 58.87 58.21 1xr8 n SER 33 Cb 0.35 0.07 -0.03 0.00 -0.26 0.00 0.00 64.21 64.34 1xr8 n SER 33 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1xr8 s ASP 34 N -3.02 7.01 -0.05 4.04 1.11 -1.26 -4.98 116.67 119.52 1xr8 s ASP 34 Ca 0.12 1.96 -0.20 0.00 0.18 0.00 0.00 52.55 54.61 1xr8 s ASP 34 Cb 0.18 -2.57 0.04 0.00 1.07 0.00 0.00 42.92 41.64 1xr8 s ASP 34 CO 0.66 -0.57 0.44 -0.51 1.18 0.00 0.00 175.17 176.37 1xr8 s ILE 35 N 1.83 0.03 -0.19 0.77 2.07 -1.26 -4.64 121.20 119.81 1xr8 s ILE 35 Ca 0.59 -0.25 -0.00 0.00 -1.41 0.00 0.00 60.65 59.57 1xr8 s ILE 35 Cb -0.28 -0.73 0.01 0.00 0.13 0.00 0.00 42.46 41.59 1xr8 s ILE 35 CO 0.26 -0.14 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.38 1xr8 s GLU 36 N -1.01 3.09 -0.06 3.50 2.02 -0.45 -5.00 118.70 120.79 1xr8 s GLU 36 Ca -0.10 -0.78 0.00 0.00 0.02 0.00 0.00 54.97 54.11 1xr8 s GLU 36 Cb -0.03 -2.68 0.02 0.00 0.10 0.00 0.00 34.13 31.53 1xr8 s GLU 36 CO 0.05 -0.20 -0.04 0.08 0.02 0.00 0.00 175.26 175.17 1xr8 s VAL 37 N 1.33 0.61 -0.01 2.63 1.01 -1.26 -0.65 120.40 124.06 1xr8 s VAL 37 Ca 0.05 -0.10 0.07 0.00 0.00 0.00 0.00 61.98 62.00 1xr8 s VAL 37 Cb -0.13 -0.67 -0.02 0.00 0.00 0.00 0.00 36.38 35.56 1xr8 s VAL 37 CO -0.10 0.27 -0.23 -1.81 0.00 0.00 0.00 175.10 173.23 1xr8 s ASP 38 N 1.33 2.69 -0.08 3.32 1.01 0.74 -4.97 116.67 120.70 1xr8 s ASP 38 Ca -0.04 -0.43 -0.12 0.00 0.71 0.00 0.00 52.55 52.67 1xr8 s ASP 38 Cb -0.14 -0.29 -0.05 0.00 1.01 0.00 0.00 42.92 43.46 1xr8 s ASP 38 CO -0.02 0.27 0.28 -0.76 0.21 0.00 0.00 175.17 175.14 1xr8 s LEU 39 N -0.63 4.39 0.01 1.23 1.43 -1.26 0.78 118.68 124.63 1xr8 s LEU 39 Ca 0.09 0.66 0.08 0.00 -1.03 0.00 0.00 54.13 53.93 1xr8 s LEU 39 Cb -0.09 -2.34 -0.02 0.00 0.03 0.00 0.00 46.19 43.77 1xr8 s LEU 39 CO -0.00 0.30 -0.25 -0.76 0.23 0.00 0.00 176.35 175.86 1xr8 s LEU 40 N -0.68 2.10 -0.23 1.79 1.43 0.88 -0.16 118.68 123.81 1xr8 s LEU 40 Ca 0.19 -0.51 0.02 0.00 -1.03 0.00 0.00 54.13 52.79 1xr8 s LEU 40 Cb -0.14 -1.27 0.05 0.00 0.03 0.00 0.00 46.19 44.86 1xr8 s LEU 40 CO 0.07 0.28 -0.10 -0.75 0.23 0.00 0.00 176.35 176.09 1xr8 s LYS 41 N -0.86 2.06 -1.47 1.70 2.20 -0.22 -1.53 119.74 121.61 1xr8 s LYS 41 Ca 0.10 -1.09 -0.09 0.00 -0.36 0.00 0.00 55.97 54.54 1xr8 s LYS 41 Cb -0.10 -2.66 0.06 0.00 -1.51 0.00 0.00 37.83 33.62 1xr8 s LYS 41 CO 0.00 -0.52 0.83 0.09 -0.36 0.00 0.00 175.35 175.39 1xr8 n ASN 42 N 4.58 -3.14 0.00 1.43 3.02 -0.15 -1.39 115.26 119.60 1xr8 n ASN 42 Ca -0.14 -0.83 0.00 0.00 -0.03 0.00 0.00 54.58 53.57 1xr8 n ASN 42 Cb 0.44 -3.75 0.00 0.00 -0.61 0.00 0.00 39.78 35.86 1xr8 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xr8 n GLY 43 N -1.67 1.04 3.43 7.41 0.00 -1.26 -5.00 105.19 109.15 1xr8 n GLY 43 Ca -0.09 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.59 1xr8 n GLY 43 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1xr8 s GLU 44 N -0.09 3.52 -0.02 1.61 2.12 -0.49 -5.03 118.70 120.32 1xr8 s GLU 44 Ca 0.00 -0.60 -0.33 0.00 0.36 0.00 0.00 54.97 54.39 1xr8 s GLU 44 Cb 0.00 -2.79 -0.12 0.00 0.26 0.00 0.00 34.13 31.49 1xr8 s GLU 44 CO 0.00 0.20 1.85 -2.13 -0.54 0.00 0.00 175.26 174.64 1xr8 n ARG 45 N 3.60 2.31 -2.45 4.30 0.63 -1.26 -1.06 116.66 122.72 1xr8 n ARG 45 Ca -0.18 0.84 -0.39 0.00 -0.92 0.00 0.00 57.85 57.20 1xr8 n ARG 45 Cb 0.52 -2.70 -0.04 0.00 0.45 0.00 0.00 32.46 30.70 1xr8 n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1xr8 s ILE 46 N 3.58 3.46 -0.16 5.15 1.01 0.77 -4.91 121.20 130.10 1xr8 s ILE 46 Ca 0.90 1.36 -0.16 0.00 0.00 0.00 0.00 60.65 62.75 1xr8 s ILE 46 Cb -0.64 -3.82 -0.23 0.00 0.01 0.00 0.00 42.46 37.77 1xr8 s ILE 46 CO 0.47 0.24 0.33 -0.33 0.00 0.00 0.00 174.94 175.66 1xr8 h GLU 47 N 3.36 0.13 -2.89 2.79 5.08 -1.93 -3.42 114.58 117.70 1xr8 h GLU 47 Ca -0.47 -0.22 -0.74 0.00 -1.00 0.00 0.00 59.36 56.92 1xr8 h GLU 47 Cb 1.22 0.08 -0.12 0.00 0.50 0.00 0.00 28.75 30.43 1xr8 h GLU 47 CO 0.65 1.11 2.39 1.17 -1.00 0.00 0.00 179.01 183.33 1xr8 n LYS 48 N -4.03 4.27 -3.92 2.33 4.81 -1.26 -4.94 118.16 115.42 1xr8 n LYS 48 Ca -0.31 -3.41 -0.35 0.00 -0.87 0.00 0.00 58.31 53.37 1xr8 n LYS 48 Cb 0.84 -2.73 -0.11 0.00 0.02 0.00 0.00 35.03 33.05 1xr8 n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1xr8 s VAL 49 N -0.53 4.64 0.25 3.15 1.01 -1.26 -4.70 120.40 122.95 1xr8 s VAL 49 Ca 0.51 -0.08 0.06 0.00 0.00 0.00 0.00 61.98 62.48 1xr8 s VAL 49 Cb 0.16 -3.12 -0.03 0.00 0.00 0.00 0.00 36.38 33.38 1xr8 s VAL 49 CO -0.06 0.41 0.24 -1.61 0.00 0.00 0.00 175.10 174.07 1xr8 s GLU 50 N 0.88 3.06 0.08 2.72 2.02 -0.72 -4.93 118.70 121.81 1xr8 s GLU 50 Ca 0.04 -0.97 0.00 0.00 0.02 0.00 0.00 54.97 54.06 1xr8 s GLU 50 Cb -0.14 -2.65 -0.04 0.00 0.10 0.00 0.00 34.13 31.40 1xr8 s GLU 50 CO 0.03 0.41 -0.05 -3.38 0.02 0.00 0.00 175.26 172.29 1xr8 s HIS 51 N -2.08 0.72 1.03 1.61 -3.43 -1.26 -0.99 115.29 110.89 1xr8 s HIS 51 Ca 0.33 -0.99 -0.12 0.00 -0.80 0.00 0.00 55.06 53.48 1xr8 s HIS 51 Cb -0.08 -0.46 0.21 0.00 -1.43 0.00 0.00 32.58 30.82 1xr8 s HIS 51 CO 0.26 -0.26 1.08 -1.54 -2.00 0.00 0.00 174.74 172.28 1xr8 s SER 52 N -2.99 2.29 0.18 7.38 1.04 -0.41 -5.00 113.70 116.19 1xr8 s SER 52 Ca 0.10 1.26 -0.25 0.00 0.48 0.00 0.00 55.95 57.54 1xr8 s SER 52 Cb 0.07 -1.95 -0.08 0.00 0.10 0.00 0.00 66.02 64.15 1xr8 s SER 52 CO -0.07 -3.35 0.78 -1.81 0.98 0.00 0.00 173.24 169.77 1xr8 s ASP 53 N -3.27 7.36 0.02 7.02 1.01 -1.26 -4.82 116.67 122.74 1xr8 s ASP 53 Ca 0.66 1.64 -0.30 0.00 0.71 0.00 0.00 52.55 55.26 1xr8 s ASP 53 Cb -0.20 -2.50 -0.08 0.00 1.01 0.00 0.00 42.92 41.16 1xr8 s ASP 53 CO 0.59 0.18 1.75 -0.22 0.21 0.00 0.00 175.17 177.68 1xr8 s LEU 54 N -1.26 4.37 0.00 1.23 2.96 -1.26 -4.97 118.68 119.75 1xr8 s LEU 54 Ca 0.37 2.46 0.01 0.00 -0.22 0.00 0.00 54.13 56.75 1xr8 s LEU 54 Cb -0.22 -3.54 -0.01 0.00 0.50 0.00 0.00 46.19 42.92 1xr8 s LEU 54 CO 0.26 -0.95 0.05 -0.24 -1.32 0.00 0.00 176.35 174.15 1xr8 n SER 55 N 6.73 1.42 -3.87 3.68 2.88 -1.24 -5.05 113.62 118.16 1xr8 n SER 55 Ca 0.18 -2.02 -0.09 0.00 -1.33 0.00 0.00 58.87 55.61 1xr8 n SER 55 Cb 0.41 0.41 -0.07 0.00 -0.75 0.00 0.00 64.21 64.21 1xr8 n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1xr8 s PHE 56 N -2.17 0.20 0.63 0.66 -0.12 -1.26 -2.16 117.98 113.76 1xr8 s PHE 56 Ca 0.08 -0.61 0.01 0.00 -0.05 0.00 0.00 56.93 56.35 1xr8 s PHE 56 Cb 0.00 -0.06 0.08 0.00 -0.63 0.00 0.00 43.02 42.41 1xr8 s PHE 56 CO 0.05 -0.57 0.87 -1.12 -0.05 0.00 0.00 175.22 174.40 1xr8 s SER 57 N -2.88 4.84 0.56 1.98 0.01 -0.06 -4.94 113.70 113.21 1xr8 s SER 57 Ca 0.07 -0.26 0.29 0.00 1.31 0.00 0.00 55.95 57.37 1xr8 s SER 57 Cb 0.05 -0.37 1.47 0.00 0.21 0.00 0.00 66.02 67.37 1xr8 s SER 57 CO -0.09 -1.49 1.91 0.11 0.41 0.00 0.00 173.24 174.09 1xr8 h LYS 58 N -0.19 0.00 -0.50 12.44 1.57 -2.03 0.30 116.57 128.17 1xr8 h LYS 58 Ca -0.38 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.40 1xr8 h LYS 58 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1xr8 h LYS 58 CO 0.46 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.94 1xr8 n ASP 59 N -4.00 2.37 0.00 0.86 5.68 -1.26 -4.92 116.55 115.28 1xr8 n ASP 59 Ca 0.12 -2.14 0.00 0.00 -0.50 0.00 0.00 54.79 52.27 1xr8 n ASP 59 Cb 0.76 -0.35 0.00 0.00 -1.14 0.00 0.00 41.12 40.39 1xr8 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1xr8 n TRP 60 N 0.49 0.00 -2.77 2.11 7.02 0.09 -5.03 117.44 119.36 1xr8 n TRP 60 Ca 0.13 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.24 1xr8 n TRP 60 Cb 0.43 -0.04 -0.06 0.00 -2.42 0.00 0.00 31.31 29.22 1xr8 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1xr8 s SER 61 N -3.52 7.24 0.62 -0.99 1.04 -1.26 -4.67 113.70 112.16 1xr8 s SER 61 Ca 0.00 1.83 -0.08 0.00 0.48 0.00 0.00 55.95 58.17 1xr8 s SER 61 Cb 0.00 -2.57 -0.00 0.00 0.10 0.00 0.00 66.02 63.55 1xr8 s SER 61 CO 0.00 -0.14 0.97 -0.36 0.98 0.00 0.00 173.24 174.68 1xr8 s PHE 62 N -1.71 3.36 -0.02 5.02 0.08 -0.06 -0.89 117.98 123.76 1xr8 s PHE 62 Ca 0.53 0.87 -0.11 0.00 0.12 0.00 0.00 56.93 58.34 1xr8 s PHE 62 Cb -0.17 -2.79 0.01 0.00 -0.57 0.00 0.00 43.02 39.50 1xr8 s PHE 62 CO 0.22 -0.86 0.22 1.52 -0.10 0.00 0.00 175.22 176.23 1xr8 s TYR 63 N -3.10 -0.09 -0.00 0.36 -0.85 -0.92 -2.35 117.35 110.39 1xr8 s TYR 63 Ca 0.55 0.13 -0.01 0.00 -0.52 0.00 0.00 57.07 57.22 1xr8 s TYR 63 Cb -0.11 0.03 -0.00 0.00 0.38 0.00 0.00 41.96 42.26 1xr8 s TYR 63 CO 0.48 -0.31 0.02 -0.51 -1.52 0.00 0.00 175.55 173.71 1xr8 s LEU 64 N -1.17 1.96 -0.24 -3.49 1.43 -0.03 -3.64 118.68 113.50 1xr8 s LEU 64 Ca -0.12 -0.06 -0.07 0.00 -1.03 0.00 0.00 54.13 52.84 1xr8 s LEU 64 Cb -0.06 0.11 -0.03 0.00 0.03 0.00 0.00 46.19 46.24 1xr8 s LEU 64 CO 0.03 -0.08 0.06 -0.22 0.23 0.00 0.00 176.35 176.37 1xr8 s LEU 65 N -0.32 3.46 -0.09 1.79 2.96 -1.26 -1.27 118.68 123.95 1xr8 s LEU 65 Ca -0.04 -0.17 -0.05 0.00 -0.22 0.00 0.00 54.13 53.65 1xr8 s LEU 65 Cb -0.02 -1.92 -0.04 0.00 0.50 0.00 0.00 46.19 44.71 1xr8 s LEU 65 CO -0.00 0.00 0.13 -0.31 -1.32 0.00 0.00 176.35 174.85 1xr8 s TYR 66 N 1.40 3.51 -0.11 5.38 1.51 0.48 -1.29 117.35 128.23 1xr8 s TYR 66 Ca 0.05 0.44 -0.23 0.00 -1.01 0.00 0.00 57.07 56.32 1xr8 s TYR 66 Cb -0.15 -1.89 0.05 0.00 -0.11 0.00 0.00 41.96 39.87 1xr8 s TYR 66 CO 0.03 0.68 0.56 1.52 -1.11 0.00 0.00 175.55 177.23 1xr8 s TYR 67 N -1.08 -0.55 0.04 2.71 1.13 -0.16 0.55 117.35 119.99 1xr8 s TYR 67 Ca 0.17 1.13 0.01 0.00 -1.41 0.00 0.00 57.07 56.98 1xr8 s TYR 67 Cb -0.12 0.26 -0.03 0.00 -1.10 0.00 0.00 41.96 40.98 1xr8 s TYR 67 CO 0.07 -0.44 -0.05 0.95 -2.51 0.00 0.00 175.55 173.58 1xr8 s THR 68 N -0.58 0.33 0.27 -3.49 -4.23 -1.00 -1.75 115.64 105.19 1xr8 s THR 68 Ca -0.07 -1.22 -0.30 0.00 -1.18 0.00 0.00 61.69 58.92 1xr8 s THR 68 Cb -0.03 -0.73 -0.10 0.00 1.34 0.00 0.00 72.50 72.98 1xr8 s THR 68 CO 0.05 -0.58 1.45 -0.70 -0.54 0.00 0.00 174.62 174.29 1xr8 s GLU 69 N -2.16 4.25 0.12 3.99 -6.30 -1.26 -1.11 118.70 116.23 1xr8 s GLU 69 Ca -0.07 2.34 -0.03 0.00 -2.50 0.00 0.00 54.97 54.71 1xr8 s GLU 69 Cb -0.05 -3.09 -0.03 0.00 0.00 0.00 0.00 34.13 30.95 1xr8 s GLU 69 CO -0.02 -0.43 0.08 -0.59 0.02 0.00 0.00 175.26 174.31 1xr8 s PHE 70 N -0.14 0.68 -0.29 5.30 -0.71 0.53 -4.84 117.98 118.50 1xr8 s PHE 70 Ca 0.59 -1.09 0.02 0.00 -1.04 0.00 0.00 56.93 55.40 1xr8 s PHE 70 Cb -0.43 -0.37 0.08 0.00 -1.21 0.00 0.00 43.02 41.09 1xr8 s PHE 70 CO 0.45 -0.52 0.02 0.99 -1.34 0.00 0.00 175.22 174.82 1xr8 s THR 71 N -4.00 1.71 0.56 -4.49 2.01 -1.26 0.56 115.64 110.72 1xr8 s THR 71 Ca 0.18 -1.72 -0.21 0.00 0.31 0.00 0.00 61.69 60.26 1xr8 s THR 71 Cb 0.07 -2.14 -0.04 0.00 0.01 0.00 0.00 72.50 70.40 1xr8 s THR 71 CO -0.02 -0.42 1.28 -2.16 -0.69 0.00 0.00 174.62 172.62 1xr8 s PRO 72 N 1.24 3.12 0.28 4.92 0.04 -1.26 -4.78 135.00 138.56 1xr8 s PRO 72 Ca 0.04 2.03 0.03 0.00 0.04 0.00 0.00 61.00 63.14 1xr8 s PRO 72 Cb -0.19 -2.14 -0.04 0.00 0.04 0.00 0.00 34.50 32.17 1xr8 s PRO 72 CO -0.11 -1.14 0.18 0.95 0.04 0.00 0.00 177.00 176.91 1xr8 s THR 73 N -1.43 0.17 0.17 1.26 -4.23 -1.26 -0.44 115.64 109.88 1xr8 s THR 73 Ca 0.73 -2.00 -0.13 0.00 -1.18 0.00 0.00 61.69 59.11 1xr8 s THR 73 Cb -0.35 -2.51 0.07 0.00 1.34 0.00 0.00 72.50 71.04 1xr8 s THR 73 CO 0.41 0.00 1.79 -0.08 -0.54 0.00 0.00 174.62 176.19 1xr8 h GLU 74 N 2.32 0.76 0.09 3.99 4.81 -1.97 -3.28 114.58 121.31 1xr8 h GLU 74 Ca -0.32 -0.08 -0.30 0.00 -0.13 0.00 0.00 59.36 58.52 1xr8 h GLU 74 Cb 1.25 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 30.46 1xr8 h GLU 74 CO 0.49 0.58 -1.53 1.57 -0.73 0.00 0.00 179.01 179.39 1xr8 h LYS 75 N 0.74 0.20 -6.48 1.92 2.10 -2.02 -3.47 116.57 109.55 1xr8 h LYS 75 Ca 0.19 -0.34 -0.53 0.00 -2.00 0.00 0.00 60.65 57.98 1xr8 h LYS 75 Cb 0.03 0.12 0.02 0.00 -0.90 0.00 0.00 32.23 31.50 1xr8 h LYS 75 CO -0.03 1.03 0.81 -0.51 -2.00 0.00 0.00 179.45 178.75 1xr8 s ASP 76 N -6.85 6.79 -0.13 7.07 1.01 -1.24 -5.00 116.67 118.32 1xr8 s ASP 76 Ca -0.08 2.30 -0.11 0.00 0.71 0.00 0.00 52.55 55.37 1xr8 s ASP 76 Cb 0.07 -2.58 -0.05 0.00 1.01 0.00 0.00 42.92 41.38 1xr8 s ASP 76 CO 0.84 -0.72 0.22 -1.61 0.21 0.00 0.00 175.17 174.11 1xr8 s GLU 77 N 1.74 3.87 0.07 8.23 2.02 -1.26 -4.70 118.70 128.67 1xr8 s GLU 77 Ca 0.66 0.00 0.08 0.00 0.02 0.00 0.00 54.97 55.73 1xr8 s GLU 77 Cb -0.36 -3.30 -0.03 0.00 0.10 0.00 0.00 34.13 30.54 1xr8 s GLU 77 CO 0.29 0.54 -0.23 0.71 0.02 0.00 0.00 175.26 176.59 1xr8 s TYR 78 N -0.40 1.97 0.25 1.61 2.02 -1.26 -0.98 117.35 120.56 1xr8 s TYR 78 Ca 0.15 -0.39 -0.10 0.00 -0.37 0.00 0.00 57.07 56.36 1xr8 s TYR 78 Cb -0.13 -1.14 -0.01 0.00 -0.40 0.00 0.00 41.96 40.29 1xr8 s TYR 78 CO 0.04 0.16 0.43 0.00 -1.57 0.00 0.00 175.55 174.61 1xr8 s ALA 79 N -0.92 0.05 -0.07 3.71 0.00 -0.58 -0.50 121.76 123.45 1xr8 s ALA 79 Ca 0.09 -1.06 0.05 0.00 0.00 0.00 0.00 51.96 51.04 1xr8 s ALA 79 Cb -0.09 1.12 -0.00 0.00 0.00 0.00 0.00 23.12 24.14 1xr8 s ALA 79 CO 0.03 -0.81 -0.23 0.00 0.00 0.00 0.00 175.76 174.75 1xr8 s ARG 81 N 0.10 3.01 -0.10 0.00 3.52 0.23 -1.07 118.95 124.64 1xr8 s ARG 81 Ca -0.10 -0.84 0.03 0.00 -0.13 0.00 0.00 55.73 54.69 1xr8 s ARG 81 Cb -0.15 -2.50 0.00 0.00 -1.56 0.00 0.00 34.95 30.75 1xr8 s ARG 81 CO 0.05 -0.10 -0.21 0.08 -0.81 0.00 0.00 175.30 174.31 1xr8 s VAL 82 N 1.03 1.87 0.10 7.11 1.01 0.07 -0.19 120.40 131.40 1xr8 s VAL 82 Ca -0.02 -0.90 0.10 0.00 0.00 0.00 0.00 61.98 61.17 1xr8 s VAL 82 Cb -0.14 -1.63 -0.04 0.00 0.00 0.00 0.00 36.38 34.57 1xr8 s VAL 82 CO -0.07 0.52 -0.26 0.21 0.00 0.00 0.00 175.10 175.50 1xr8 s ASN 83 N 0.49 3.15 0.12 3.32 3.84 0.17 -0.56 114.94 125.47 1xr8 s ASN 83 Ca -0.16 -0.69 -0.17 0.00 0.21 0.00 0.00 52.86 52.06 1xr8 s ASN 83 Cb -0.17 -0.23 0.04 0.00 -0.55 0.00 0.00 41.25 40.34 1xr8 s ASN 83 CO 0.06 0.19 0.41 -2.28 -2.79 0.00 0.00 177.10 172.69 1xr8 s HIS 84 N -0.99 -0.23 0.44 0.43 5.65 -1.26 -1.34 115.29 117.99 1xr8 s HIS 84 Ca 0.12 -0.06 0.13 0.00 0.25 0.00 0.00 55.06 55.50 1xr8 s HIS 84 Cb -0.10 0.28 1.03 0.00 -1.18 0.00 0.00 32.58 32.60 1xr8 s HIS 84 CO 0.05 -0.70 2.02 -0.24 -0.65 0.00 0.00 174.74 175.21 1xr8 h VAL 85 N 2.38 0.95 0.00 0.89 3.04 -1.95 -1.58 116.25 119.98 1xr8 h VAL 85 Ca -0.34 -0.13 0.00 0.00 -1.01 0.00 0.00 66.70 65.22 1xr8 h VAL 85 Cb 1.26 0.53 0.00 0.00 -2.01 0.00 0.00 31.29 31.07 1xr8 h VAL 85 CO 0.46 0.07 0.00 0.71 -1.01 0.00 0.00 177.57 177.80 1xr8 h THR 86 N 0.39 0.00 -3.50 3.17 1.35 -1.92 -3.43 112.91 108.96 1xr8 h THR 86 Ca 0.21 -0.15 -0.64 0.00 -0.55 0.00 0.00 66.41 65.29 1xr8 h THR 86 Cb 0.35 0.93 -0.21 0.00 -1.73 0.00 0.00 68.15 67.50 1xr8 h THR 86 CO -0.05 0.00 -0.62 -0.76 -0.25 0.00 0.00 175.52 173.84 1xr8 s LEU 87 N -5.33 3.50 0.38 3.87 1.43 -0.60 -4.99 118.68 116.94 1xr8 s LEU 87 Ca -0.01 -0.12 0.06 0.00 -1.03 0.00 0.00 54.13 53.03 1xr8 s LEU 87 Cb 0.09 -1.91 0.78 0.00 0.03 0.00 0.00 46.19 45.18 1xr8 s LEU 87 CO 0.37 0.05 2.00 0.77 0.23 0.00 0.00 176.35 179.77 1xr8 h SER 88 N 7.61 0.60 -5.27 2.29 4.64 -1.85 -3.43 113.55 118.14 1xr8 h SER 88 Ca -0.37 -0.01 -0.13 0.00 -0.47 0.00 0.00 61.79 60.82 1xr8 h SER 88 Cb 1.18 -0.14 -0.15 0.00 -0.31 0.00 0.00 62.40 62.98 1xr8 h SER 88 CO 0.62 0.41 -0.59 0.00 -0.87 0.00 0.00 176.83 176.39 1xr8 s GLN 89 N -5.61 0.75 0.44 4.77 -2.07 -1.26 -5.13 119.66 111.56 1xr8 s GLN 89 Ca -0.09 -1.22 -0.25 0.00 -1.82 0.00 0.00 55.36 51.98 1xr8 s GLN 89 Cb 0.18 0.25 -0.09 0.00 -1.09 0.00 0.00 33.01 32.27 1xr8 s GLN 89 CO 0.76 -0.19 1.33 -2.30 -1.32 0.00 0.00 175.29 173.56 1xr8 n PRO 90 N 0.02 2.01 -4.06 9.60 -0.02 -1.26 -4.94 135.00 136.34 1xr8 n PRO 90 Ca -0.12 0.72 -0.35 0.00 -2.02 0.00 0.00 63.50 61.73 1xr8 n PRO 90 Cb 0.62 -2.47 -0.09 0.00 -0.02 0.00 0.00 33.50 31.53 1xr8 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1xr8 s LYS 91 N -2.33 3.70 -0.15 -0.52 2.20 0.27 -4.90 119.74 118.00 1xr8 s LYS 91 Ca 0.62 -0.32 -0.04 0.00 -0.36 0.00 0.00 55.97 55.87 1xr8 s LYS 91 Cb -0.48 -3.12 -0.03 0.00 -1.51 0.00 0.00 37.83 32.69 1xr8 s LYS 91 CO 0.57 0.44 -0.04 0.42 -0.36 0.00 0.00 175.35 176.38 1xr8 s ILE 92 N -0.10 3.87 -0.13 5.43 1.09 -1.26 -0.75 121.20 129.35 1xr8 s ILE 92 Ca 0.07 -0.37 0.01 0.00 -1.10 0.00 0.00 60.65 59.27 1xr8 s ILE 92 Cb -0.12 -2.69 0.02 0.00 -1.06 0.00 0.00 42.46 38.60 1xr8 s ILE 92 CO 0.01 0.50 -0.16 -0.69 -0.10 0.00 0.00 174.94 174.50 1xr8 s VAL 93 N 0.33 1.64 0.21 2.92 1.01 -0.23 -4.97 120.40 121.30 1xr8 s VAL 93 Ca -0.04 -0.71 -0.25 0.00 0.00 0.00 0.00 61.98 60.98 1xr8 s VAL 93 Cb -0.14 -1.50 -0.08 0.00 0.00 0.00 0.00 36.38 34.66 1xr8 s VAL 93 CO 0.03 0.47 0.81 -0.54 0.00 0.00 0.00 175.10 175.86 1xr8 s LYS 94 N 1.11 4.53 -0.02 2.72 1.02 -1.26 -0.88 119.74 126.96 1xr8 s LYS 94 Ca -0.03 1.15 -0.30 0.00 0.02 0.00 0.00 55.97 56.81 1xr8 s LYS 94 Cb -0.14 -3.11 -0.05 0.00 -0.52 0.00 0.00 37.83 34.00 1xr8 s LYS 94 CO -0.05 0.49 1.48 -0.46 -0.92 0.00 0.00 175.35 175.89 1xr8 s TRP 95 N -1.30 2.59 -0.29 3.18 -0.00 0.34 -4.88 118.94 118.59 1xr8 s TRP 95 Ca 0.40 0.63 0.02 0.00 -0.00 0.00 0.00 56.10 57.15 1xr8 s TRP 95 Cb -0.21 -3.75 0.08 0.00 -0.00 0.00 0.00 33.47 29.59 1xr8 s TRP 95 CO 0.25 -2.89 -0.00 0.34 -0.00 0.00 0.00 176.95 174.65 1xr8 s ASP 96 N 2.30 4.34 0.18 5.86 -1.08 -1.26 -4.76 116.67 122.25 1xr8 s ASP 96 Ca 0.66 -1.65 0.14 0.00 -0.52 0.00 0.00 52.55 51.18 1xr8 s ASP 96 Cb -0.32 -1.38 0.72 0.00 -1.46 0.00 0.00 42.92 40.49 1xr8 s ASP 96 CO 0.27 -0.31 1.44 -2.11 0.52 0.00 0.00 175.17 174.98 1xr8 n ARG 97 N 4.49 0.09 -1.17 4.34 1.85 -1.26 -0.59 116.66 124.41 1xr8 n ARG 97 Ca -0.05 0.53 -0.19 0.00 -1.00 0.00 0.00 57.85 57.15 1xr8 n ARG 97 Cb 0.43 -1.76 0.22 0.00 -1.05 0.00 0.00 32.46 30.29 1xr8 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1xr8 n ASP 98 N -1.95 4.10 0.00 2.89 8.00 -1.26 -4.90 116.55 123.44 1xr8 n ASP 98 Ca -0.00 -3.49 0.00 0.00 0.71 0.00 0.00 54.79 52.01 1xr8 n ASP 98 Cb 0.06 -0.81 0.00 0.00 -0.02 0.00 0.00 41.12 40.35 1xr8 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04