#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xh3 s GLN 2 N 0.00 2.85 -0.05 0.38 -0.21 -1.26 -4.83 119.66 116.53 1xh3 s GLN 2 Ca 0.00 -0.83 0.03 0.00 0.02 0.00 0.00 55.36 54.58 1xh3 s GLN 2 Cb 0.00 -2.65 0.00 0.00 1.00 0.00 0.00 33.01 31.37 1xh3 s GLN 2 CO 0.00 0.51 -0.14 1.03 -2.12 0.00 0.00 175.29 174.56 1xh3 s ARG 3 N -2.84 1.72 0.20 2.91 0.52 0.00 -4.94 118.95 116.52 1xh3 s ARG 3 Ca 0.30 -0.50 -0.16 0.00 -0.52 0.00 0.00 55.73 54.84 1xh3 s ARG 3 Cb -0.11 -1.45 -0.08 0.00 0.52 0.00 0.00 34.95 33.84 1xh3 s ARG 3 CO 0.22 0.13 0.65 -0.08 0.02 0.00 0.00 175.30 176.24 1xh3 s THR 4 N 0.33 4.71 0.30 0.02 -1.32 -1.26 -1.33 115.64 117.10 1xh3 s THR 4 Ca -0.09 1.02 -0.29 0.00 -1.21 0.00 0.00 61.69 61.12 1xh3 s THR 4 Cb -0.13 -3.77 -0.10 0.00 -1.51 0.00 0.00 72.50 66.99 1xh3 s THR 4 CO 0.03 0.17 1.32 -2.16 -2.21 0.00 0.00 174.62 171.76 1xh3 s PRO 5 N -2.11 4.36 0.41 7.08 0.04 -1.26 -4.33 135.00 139.19 1xh3 s PRO 5 Ca 0.42 2.19 -0.22 0.00 0.04 0.00 0.00 61.00 63.43 1xh3 s PRO 5 Cb -0.15 -3.10 -0.10 0.00 0.04 0.00 0.00 34.50 31.19 1xh3 s PRO 5 CO 0.20 -0.21 0.97 0.15 0.04 0.00 0.00 177.00 178.15 1xh3 s LYS 6 N -1.35 4.25 -0.03 4.56 1.02 0.07 -4.92 119.74 123.34 1xh3 s LYS 6 Ca 0.51 1.23 -0.00 0.00 0.02 0.00 0.00 55.97 57.73 1xh3 s LYS 6 Cb -0.39 -2.34 0.03 0.00 -0.52 0.00 0.00 37.83 34.60 1xh3 s LYS 6 CO 0.49 -0.02 0.03 0.42 -0.92 0.00 0.00 175.35 175.35 1xh3 s ILE 7 N -1.98 -0.00 -0.04 2.17 1.01 -1.26 -1.86 121.20 119.25 1xh3 s ILE 7 Ca 0.60 0.24 0.06 0.00 0.00 0.00 0.00 60.65 61.54 1xh3 s ILE 7 Cb -0.13 -0.16 -0.01 0.00 0.01 0.00 0.00 42.46 42.17 1xh3 s ILE 7 CO 0.18 0.13 -0.20 -1.10 0.00 0.00 0.00 174.94 173.95 1xh3 s GLN 8 N 1.38 1.90 -0.10 2.79 -0.21 -0.40 -4.99 119.66 120.02 1xh3 s GLN 8 Ca -0.05 -0.72 0.03 0.00 0.02 0.00 0.00 55.36 54.63 1xh3 s GLN 8 Cb -0.13 -1.70 0.01 0.00 1.00 0.00 0.00 33.01 32.19 1xh3 s GLN 8 CO -0.03 0.35 -0.18 0.08 -2.12 0.00 0.00 175.29 173.39 1xh3 s VAL 9 N -0.22 1.68 0.10 1.09 1.01 -1.26 -0.80 120.40 122.00 1xh3 s VAL 9 Ca 0.01 -0.77 -0.26 0.00 0.00 0.00 0.00 61.98 60.96 1xh3 s VAL 9 Cb -0.11 -1.49 0.08 0.00 0.00 0.00 0.00 36.38 34.86 1xh3 s VAL 9 CO 0.01 0.48 0.95 -0.72 0.00 0.00 0.00 175.10 175.82 1xh3 s TYR 10 N 0.73 -0.19 0.15 5.22 1.13 -0.64 -4.51 117.35 119.23 1xh3 s TYR 10 Ca -0.11 -0.06 0.03 0.00 -1.41 0.00 0.00 57.07 55.52 1xh3 s TYR 10 Cb -0.16 0.61 -0.04 0.00 -1.10 0.00 0.00 41.96 41.27 1xh3 s TYR 10 CO 0.02 -0.73 0.27 -1.54 -2.51 0.00 0.00 175.55 171.06 1xh3 s SER 11 N -2.81 6.25 0.15 -0.18 1.04 -1.26 -0.28 113.70 116.61 1xh3 s SER 11 Ca 0.10 0.14 -0.14 0.00 0.48 0.00 0.00 55.95 56.53 1xh3 s SER 11 Cb -0.01 -1.86 0.02 0.00 0.10 0.00 0.00 66.02 64.27 1xh3 s SER 11 CO -0.01 0.05 1.64 -0.09 0.98 0.00 0.00 173.24 175.81 1xh3 h ARG 12 N 2.14 0.78 -6.23 4.02 2.43 -1.37 -3.45 114.38 112.70 1xh3 h ARG 12 Ca -0.48 -0.19 -0.58 0.00 -0.81 0.00 0.00 59.98 57.91 1xh3 h ARG 12 Cb 1.20 -0.10 -0.12 0.00 -0.42 0.00 0.00 29.97 30.53 1xh3 h ARG 12 CO 0.68 0.77 -0.70 -1.01 -1.51 0.00 0.00 179.97 178.20 1xh3 s HIS 13 N -5.27 2.52 0.18 2.20 3.76 -1.26 -5.03 115.29 112.38 1xh3 s HIS 13 Ca -0.13 -0.27 -0.33 0.00 -0.15 0.00 0.00 55.06 54.18 1xh3 s HIS 13 Cb 0.11 -1.11 -0.15 0.00 1.11 0.00 0.00 32.58 32.54 1xh3 s HIS 13 CO 0.79 0.65 1.36 -2.30 -0.85 0.00 0.00 174.74 174.40 1xh3 n PRO 14 N -0.71 1.65 -2.36 8.40 -0.02 -1.26 -4.85 135.00 135.85 1xh3 n PRO 14 Ca -0.06 0.59 -0.42 0.00 -2.02 0.00 0.00 63.50 61.59 1xh3 n PRO 14 Cb 0.59 -2.23 -0.03 0.00 -0.02 0.00 0.00 33.50 31.82 1xh3 n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1xh3 s ALA 15 N 0.21 3.45 -0.09 3.55 0.00 -1.26 -5.02 121.76 122.60 1xh3 s ALA 15 Ca 0.75 0.89 0.00 0.00 0.00 0.00 0.00 51.96 53.60 1xh3 s ALA 15 Cb -0.77 -3.48 0.02 0.00 0.00 0.00 0.00 23.12 18.90 1xh3 s ALA 15 CO 0.47 -0.53 -0.07 -1.21 0.00 0.00 0.00 175.76 174.43 1xh3 s GLU 16 N 1.24 1.33 0.26 0.00 2.02 -1.26 -5.11 118.70 117.18 1xh3 s GLU 16 Ca 0.60 -0.21 -0.31 0.00 0.02 0.00 0.00 54.97 55.07 1xh3 s GLU 16 Cb -0.31 -1.37 -0.13 0.00 0.10 0.00 0.00 34.13 32.42 1xh3 s GLU 16 CO 0.29 -0.20 1.49 0.09 0.02 0.00 0.00 175.26 176.94 1xh3 n ASN 17 N 4.68 3.20 0.00 -0.19 3.02 -1.26 -1.48 115.26 123.22 1xh3 n ASN 17 Ca -0.15 1.14 0.00 0.00 -0.03 0.00 0.00 54.58 55.54 1xh3 n ASN 17 Cb 0.50 -1.49 0.00 0.00 -0.61 0.00 0.00 39.78 38.18 1xh3 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xh3 n GLY 18 N 2.22 0.90 3.42 7.41 0.00 0.14 -4.99 105.19 114.28 1xh3 n GLY 18 Ca 0.11 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.79 1xh3 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xh3 s LYS 19 N -0.01 3.53 0.52 1.61 1.02 -0.55 -5.00 119.74 120.87 1xh3 s LYS 19 Ca 0.00 -0.58 -0.22 0.00 0.02 0.00 0.00 55.97 55.19 1xh3 s LYS 19 Cb 0.00 -2.91 -0.06 0.00 -0.52 0.00 0.00 37.83 34.33 1xh3 s LYS 19 CO 0.00 0.08 1.27 0.45 -0.92 0.00 0.00 175.35 176.24 1xh3 n SER 20 N 3.99 2.35 -1.36 2.83 2.88 -1.26 -4.26 113.62 118.79 1xh3 n SER 20 Ca -0.18 0.99 -0.02 0.00 -1.33 0.00 0.00 58.87 58.33 1xh3 n SER 20 Cb 0.52 -1.53 0.00 0.00 -0.75 0.00 0.00 64.21 62.45 1xh3 n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1xh3 n ASN 21 N -0.64 -0.37 -4.14 -3.46 2.85 0.97 -4.98 115.26 105.48 1xh3 n ASN 21 Ca 0.10 -1.33 -0.26 0.00 -0.11 0.00 0.00 54.58 52.98 1xh3 n ASN 21 Cb 0.44 0.64 -0.16 0.00 1.24 0.00 0.00 39.78 41.94 1xh3 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1xh3 s PHE 22 N -6.49 1.68 -0.24 1.20 0.40 -1.26 -1.70 117.98 111.56 1xh3 s PHE 22 Ca 0.04 -0.44 -0.10 0.00 -0.60 0.00 0.00 56.93 55.84 1xh3 s PHE 22 Cb -0.01 -1.12 -0.05 0.00 0.51 0.00 0.00 43.02 42.36 1xh3 s PHE 22 CO 0.03 -0.13 0.14 -1.17 0.70 0.00 0.00 175.22 174.79 1xh3 s LEU 23 N -0.09 3.94 -0.04 -0.37 2.96 0.43 -0.83 118.68 124.68 1xh3 s LEU 23 Ca -0.01 0.03 0.03 0.00 -0.22 0.00 0.00 54.13 53.96 1xh3 s LEU 23 Cb -0.10 -2.06 -0.03 0.00 0.50 0.00 0.00 46.19 44.50 1xh3 s LEU 23 CO 0.01 0.04 -0.12 0.20 -1.32 0.00 0.00 176.35 175.17 1xh3 s ASN 24 N 1.18 4.22 -0.19 3.68 0.01 0.62 -1.81 114.94 122.65 1xh3 s ASN 24 Ca 0.06 -0.16 -0.01 0.00 -0.71 0.00 0.00 52.86 52.05 1xh3 s ASN 24 Cb -0.14 -0.93 0.05 0.00 0.41 0.00 0.00 41.25 40.64 1xh3 s ASN 24 CO 0.05 0.34 -0.02 0.00 -1.51 0.00 0.00 177.10 175.96 1xh3 s TYR 26 N 1.64 3.11 -0.12 0.00 5.04 0.02 -1.09 117.35 125.95 1xh3 s TYR 26 Ca -0.02 -0.35 -0.02 0.00 -2.44 0.00 0.00 57.07 54.25 1xh3 s TYR 26 Cb -0.17 -2.26 -0.03 0.00 0.35 0.00 0.00 41.96 39.85 1xh3 s TYR 26 CO -0.07 -0.33 -0.06 0.14 -1.34 0.00 0.00 175.55 173.89 1xh3 s VAL 27 N 1.64 3.77 0.18 3.14 -7.23 -0.34 -1.28 120.40 120.28 1xh3 s VAL 27 Ca 0.06 -0.42 -0.13 0.00 -1.81 0.00 0.00 61.98 59.68 1xh3 s VAL 27 Cb -0.15 -2.60 0.01 0.00 0.56 0.00 0.00 36.38 34.19 1xh3 s VAL 27 CO 0.05 0.54 0.41 -0.94 -0.31 0.00 0.00 175.10 174.85 1xh3 s SER 28 N -0.13 -0.11 -0.30 4.85 1.04 -0.78 -1.01 113.70 117.26 1xh3 s SER 28 Ca 0.02 -0.69 0.00 0.00 0.48 0.00 0.00 55.95 55.76 1xh3 s SER 28 Cb -0.13 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.50 1xh3 s SER 28 CO 0.03 -0.99 0.00 0.61 0.98 0.00 0.00 173.24 173.87 1xh3 n GLY 29 N -0.29 0.57 3.87 7.32 0.00 -0.63 -0.75 105.19 115.28 1xh3 n GLY 29 Ca -0.08 -0.31 -0.26 0.00 0.00 0.00 0.00 46.02 45.38 1xh3 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1xh3 s PHE 30 N -1.91 3.29 -0.26 1.61 -0.12 -1.21 -4.34 117.98 115.03 1xh3 s PHE 30 Ca 0.00 0.03 -0.18 0.00 -0.05 0.00 0.00 56.93 56.73 1xh3 s PHE 30 Cb 0.00 -1.57 0.07 0.00 -0.63 0.00 0.00 43.02 40.90 1xh3 s PHE 30 CO 0.00 0.51 0.66 -1.58 -0.05 0.00 0.00 175.22 174.77 1xh3 s HIS 31 N -1.79 -0.93 0.53 3.49 2.46 -0.44 -1.04 115.29 117.57 1xh3 s HIS 31 Ca 0.33 1.97 -0.09 0.00 0.47 0.00 0.00 55.06 57.74 1xh3 s HIS 31 Cb -0.10 0.49 0.13 0.00 -0.13 0.00 0.00 32.58 32.96 1xh3 s HIS 31 CO 0.26 -0.46 0.58 -0.35 -2.47 0.00 0.00 174.74 172.30 1xh3 n PRO 32 N 3.81 -1.32 0.16 2.88 -0.04 -1.26 -0.82 135.00 138.41 1xh3 n PRO 32 Ca -0.18 -0.92 0.07 0.00 -0.04 0.00 0.00 63.50 62.43 1xh3 n PRO 32 Cb 0.57 -0.72 0.07 0.00 -0.04 0.00 0.00 33.50 33.38 1xh3 n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1xh3 h SER 33 N -1.33 0.00 -3.33 3.54 4.64 -1.99 -3.46 113.55 111.63 1xh3 h SER 33 Ca -0.20 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.59 1xh3 h SER 33 Cb 0.59 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 62.74 1xh3 h SER 33 CO 0.14 0.26 0.79 -1.81 -0.87 0.00 0.00 176.83 175.34 1xh3 s ASP 34 N -6.20 6.61 -0.16 4.97 1.01 -1.26 -4.97 116.67 116.66 1xh3 s ASP 34 Ca 0.04 2.70 -0.28 0.00 0.71 0.00 0.00 52.55 55.72 1xh3 s ASP 34 Cb 0.07 -2.62 0.08 0.00 1.01 0.00 0.00 42.92 41.45 1xh3 s ASP 34 CO 0.73 -0.74 0.73 -0.51 0.21 0.00 0.00 175.17 175.58 1xh3 s ILE 35 N 0.09 0.00 -0.16 0.77 2.07 -1.26 -4.68 121.20 118.03 1xh3 s ILE 35 Ca 0.61 0.00 -0.01 0.00 -1.41 0.00 0.00 60.65 59.84 1xh3 s ILE 35 Cb -0.43 -1.00 -0.01 0.00 0.13 0.00 0.00 42.46 41.15 1xh3 s ILE 35 CO 0.43 0.00 -0.12 -0.70 -1.91 0.00 0.00 174.94 172.64 1xh3 s GLU 36 N -0.42 3.35 -0.05 3.50 2.12 -0.10 -5.00 118.70 122.09 1xh3 s GLU 36 Ca -0.05 -0.68 0.02 0.00 0.36 0.00 0.00 54.97 54.61 1xh3 s GLU 36 Cb -0.02 -2.72 0.02 0.00 0.26 0.00 0.00 34.13 31.66 1xh3 s GLU 36 CO 0.05 0.07 -0.07 0.08 -0.54 0.00 0.00 175.26 174.85 1xh3 s VAL 37 N 0.72 0.73 0.05 3.70 1.01 -1.26 -0.90 120.40 124.45 1xh3 s VAL 37 Ca -0.05 -0.25 0.06 0.00 0.00 0.00 0.00 61.98 61.74 1xh3 s VAL 37 Cb -0.15 -0.71 -0.02 0.00 0.00 0.00 0.00 36.38 35.49 1xh3 s VAL 37 CO 0.02 0.26 -0.17 -1.81 0.00 0.00 0.00 175.10 173.40 1xh3 s ASP 38 N 0.77 2.02 -0.03 3.32 1.01 -0.62 -5.00 116.67 118.14 1xh3 s ASP 38 Ca -0.12 -0.52 -0.15 0.00 0.71 0.00 0.00 52.55 52.47 1xh3 s ASP 38 Cb -0.14 -0.14 -0.05 0.00 1.01 0.00 0.00 42.92 43.60 1xh3 s ASP 38 CO 0.01 0.07 0.40 -0.76 0.21 0.00 0.00 175.17 175.10 1xh3 s LEU 39 N -1.29 4.43 0.08 1.23 1.43 -1.26 -0.49 118.68 122.81 1xh3 s LEU 39 Ca 0.04 0.90 0.09 0.00 -1.03 0.00 0.00 54.13 54.13 1xh3 s LEU 39 Cb -0.09 -2.57 -0.03 0.00 0.03 0.00 0.00 46.19 43.53 1xh3 s LEU 39 CO 0.02 0.27 -0.24 -0.76 0.23 0.00 0.00 176.35 175.87 1xh3 s LEU 40 N -0.76 2.34 -0.19 1.79 1.43 0.53 -0.46 118.68 123.36 1xh3 s LEU 40 Ca 0.23 -0.60 0.01 0.00 -1.03 0.00 0.00 54.13 52.74 1xh3 s LEU 40 Cb -0.16 -1.33 0.04 0.00 0.03 0.00 0.00 46.19 44.76 1xh3 s LEU 40 CO 0.12 0.23 -0.10 -0.75 0.23 0.00 0.00 176.35 176.08 1xh3 s LYS 41 N -1.60 2.00 -1.58 1.70 2.20 0.16 -2.08 119.74 120.55 1xh3 s LYS 41 Ca 0.13 -0.78 -0.11 0.00 -0.36 0.00 0.00 55.97 54.86 1xh3 s LYS 41 Cb -0.10 -2.34 0.09 0.00 -1.51 0.00 0.00 37.83 33.97 1xh3 s LYS 41 CO 0.05 -0.41 0.65 0.09 -0.36 0.00 0.00 175.35 175.37 1xh3 n ASN 42 N 4.71 -2.26 0.00 1.43 3.02 0.15 -1.34 115.26 120.97 1xh3 n ASN 42 Ca -0.15 -1.00 0.00 0.00 -0.03 0.00 0.00 54.58 53.41 1xh3 n ASN 42 Cb 0.47 -2.93 0.00 0.00 -0.61 0.00 0.00 39.78 36.71 1xh3 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xh3 n GLY 43 N -1.66 1.59 3.70 7.41 0.00 -1.26 -5.02 105.19 109.94 1xh3 n GLY 43 Ca -0.08 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 1xh3 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xh3 s GLU 44 N -0.11 3.79 0.20 1.61 8.01 -0.45 -5.01 118.70 126.74 1xh3 s GLU 44 Ca 0.00 -0.30 -0.33 0.00 0.01 0.00 0.00 54.97 54.36 1xh3 s GLU 44 Cb 0.00 -3.18 -0.13 0.00 -4.31 0.00 0.00 34.13 26.51 1xh3 s GLU 44 CO 0.00 0.42 1.67 -2.13 0.01 0.00 0.00 175.26 175.23 1xh3 n ARG 45 N 3.09 2.56 -2.70 1.61 0.63 -1.26 -0.66 116.66 119.92 1xh3 n ARG 45 Ca -0.17 0.92 -0.41 0.00 -0.92 0.00 0.00 57.85 57.27 1xh3 n ARG 45 Cb 0.53 -2.74 -0.04 0.00 0.45 0.00 0.00 32.46 30.66 1xh3 n ARG 45 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 1xh3 s ILE 46 N 1.02 4.50 -0.08 5.15 1.01 0.39 -4.86 121.20 128.33 1xh3 s ILE 46 Ca 0.76 2.03 -0.18 0.00 0.00 0.00 0.00 60.65 63.25 1xh3 s ILE 46 Cb -0.56 -4.29 -0.14 0.00 0.01 0.00 0.00 42.46 37.47 1xh3 s ILE 46 CO 0.35 0.29 0.65 -0.08 0.00 0.00 0.00 174.94 176.15 1xh3 h GLU 47 N 5.76 -0.13 -1.24 2.79 4.81 -1.93 -3.39 114.58 121.25 1xh3 h GLU 47 Ca -0.43 0.01 -0.32 0.00 -0.13 0.00 0.00 59.36 58.49 1xh3 h GLU 47 Cb 1.21 0.03 -0.16 0.00 0.63 0.00 0.00 28.75 30.46 1xh3 h GLU 47 CO 0.73 0.33 0.42 1.63 -0.73 0.00 0.00 179.01 181.39 1xh3 n LYS 48 N -4.83 1.80 -2.34 1.92 5.02 -1.26 -4.99 118.16 113.48 1xh3 n LYS 48 Ca -0.07 -1.70 -0.41 0.00 -2.02 0.00 0.00 58.31 54.12 1xh3 n LYS 48 Cb 0.25 -1.66 -0.03 0.00 -0.02 0.00 0.00 35.03 33.57 1xh3 n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1xh3 s VAL 49 N -2.20 3.27 0.35 -0.18 1.01 -1.26 -4.97 120.40 116.41 1xh3 s VAL 49 Ca 0.33 1.22 0.08 0.00 0.00 0.00 0.00 61.98 63.60 1xh3 s VAL 49 Cb 0.27 -3.77 -0.03 0.00 0.00 0.00 0.00 36.38 32.84 1xh3 s VAL 49 CO 0.03 0.27 0.24 -1.61 0.00 0.00 0.00 175.10 174.02 1xh3 s GLU 50 N -1.23 2.54 0.09 2.72 2.02 -0.55 -4.93 118.70 119.35 1xh3 s GLU 50 Ca 0.48 -1.45 -0.09 0.00 0.02 0.00 0.00 54.97 53.92 1xh3 s GLU 50 Cb -0.35 -2.32 0.00 0.00 0.10 0.00 0.00 34.13 31.56 1xh3 s GLU 50 CO 0.43 0.05 0.21 -3.38 0.02 0.00 0.00 175.26 172.60 1xh3 s HIS 51 N -2.39 0.11 0.86 1.61 -3.43 -1.26 -0.81 115.29 109.99 1xh3 s HIS 51 Ca 0.41 -0.53 -0.12 0.00 -0.80 0.00 0.00 55.06 54.02 1xh3 s HIS 51 Cb -0.04 -0.02 0.11 0.00 -1.43 0.00 0.00 32.58 31.20 1xh3 s HIS 51 CO 0.25 -0.56 1.11 -1.54 -2.00 0.00 0.00 174.74 172.00 1xh3 s SER 52 N -2.84 3.87 0.24 7.38 1.04 -0.02 -4.99 113.70 118.37 1xh3 s SER 52 Ca 0.05 1.23 -0.30 0.00 0.48 0.00 0.00 55.95 57.41 1xh3 s SER 52 Cb 0.04 -1.91 -0.09 0.00 0.10 0.00 0.00 66.02 64.17 1xh3 s SER 52 CO -0.11 -2.36 1.03 -1.81 0.98 0.00 0.00 173.24 170.98 1xh3 s ASP 53 N -3.81 7.43 0.17 7.02 1.01 -1.26 -4.80 116.67 122.42 1xh3 s ASP 53 Ca 0.62 2.09 -0.33 0.00 0.71 0.00 0.00 52.55 55.64 1xh3 s ASP 53 Cb -0.16 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.03 1xh3 s ASP 53 CO 0.55 -0.04 1.66 -0.11 0.21 0.00 0.00 175.17 177.44 1xh3 n LEU 54 N 1.62 3.50 -4.09 1.23 7.94 -1.26 -4.95 117.00 120.99 1xh3 n LEU 54 Ca -0.01 1.07 -0.15 0.00 -1.11 0.00 0.00 56.01 55.81 1xh3 n LEU 54 Cb 0.46 -1.49 -0.04 0.00 0.53 0.00 0.00 43.42 42.89 1xh3 n LEU 54 CO 0.52 -0.08 0.15 -0.55 -1.11 0.00 0.00 177.39 176.33 1xh3 s SER 55 N 1.21 1.00 0.12 1.96 0.15 -1.25 -5.07 113.70 111.83 1xh3 s SER 55 Ca 0.78 -1.52 -0.10 0.00 0.70 0.00 0.00 55.95 55.81 1xh3 s SER 55 Cb -0.60 0.68 -0.00 0.00 -1.71 0.00 0.00 66.02 64.38 1xh3 s SER 55 CO 0.36 -1.32 0.25 0.72 1.20 0.00 0.00 173.24 174.45 1xh3 s PHE 56 N -2.96 0.21 0.72 3.44 -0.71 -1.26 -1.98 117.98 115.43 1xh3 s PHE 56 Ca 0.31 -0.60 -0.03 0.00 -1.04 0.00 0.00 56.93 55.56 1xh3 s PHE 56 Cb -0.01 -0.02 0.11 0.00 -1.21 0.00 0.00 43.02 41.89 1xh3 s PHE 56 CO 0.21 -0.63 1.00 -1.12 -1.34 0.00 0.00 175.22 173.34 1xh3 s SER 57 N -2.90 4.44 0.56 1.98 0.01 0.15 -4.94 113.70 113.00 1xh3 s SER 57 Ca 0.10 -0.09 0.25 0.00 1.31 0.00 0.00 55.95 57.52 1xh3 s SER 57 Cb 0.04 -0.39 1.59 0.00 0.21 0.00 0.00 66.02 67.47 1xh3 s SER 57 CO -0.07 -1.80 2.19 0.11 0.41 0.00 0.00 173.24 174.09 1xh3 h LYS 58 N -0.57 0.00 -0.47 12.44 1.57 -2.03 -0.38 116.57 127.14 1xh3 h LYS 58 Ca -0.40 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.38 1xh3 h LYS 58 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1xh3 h LYS 58 CO 0.45 0.02 0.00 -0.40 -0.57 0.00 0.00 179.45 178.96 1xh3 n ASP 59 N -4.04 2.00 0.00 0.86 5.68 -1.26 -4.91 116.55 114.89 1xh3 n ASP 59 Ca -0.03 -2.12 0.00 0.00 -0.50 0.00 0.00 54.79 52.14 1xh3 n ASP 59 Cb 0.11 -0.32 0.00 0.00 -1.14 0.00 0.00 41.12 39.77 1xh3 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1xh3 n TRP 60 N 0.32 0.00 -2.50 2.11 7.02 -0.15 -5.02 117.44 119.22 1xh3 n TRP 60 Ca 0.10 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.22 1xh3 n TRP 60 Cb 0.37 -0.26 -0.03 0.00 -2.42 0.00 0.00 31.31 28.96 1xh3 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1xh3 s SER 61 N -3.06 6.57 0.45 -0.99 1.04 -1.26 -4.69 113.70 111.76 1xh3 s SER 61 Ca 0.00 2.05 -0.08 0.00 0.48 0.00 0.00 55.95 58.40 1xh3 s SER 61 Cb 0.00 -2.58 -0.05 0.00 0.10 0.00 0.00 66.02 63.49 1xh3 s SER 61 CO 0.00 -0.63 0.79 -0.36 0.98 0.00 0.00 173.24 174.03 1xh3 s PHE 62 N -1.72 3.52 0.02 5.02 0.08 -0.21 -0.68 117.98 124.01 1xh3 s PHE 62 Ca 0.61 0.95 -0.04 0.00 0.12 0.00 0.00 56.93 58.57 1xh3 s PHE 62 Cb -0.22 -2.39 -0.01 0.00 -0.57 0.00 0.00 43.02 39.83 1xh3 s PHE 62 CO 0.27 -0.22 0.05 1.52 -0.10 0.00 0.00 175.22 176.74 1xh3 s TYR 63 N -2.60 0.17 -0.10 0.36 -0.85 -0.84 -1.61 117.35 111.89 1xh3 s TYR 63 Ca 0.50 -0.37 -0.11 0.00 -0.52 0.00 0.00 57.07 56.56 1xh3 s TYR 63 Cb -0.10 -0.13 0.03 0.00 0.38 0.00 0.00 41.96 42.13 1xh3 s TYR 63 CO 0.39 -0.25 0.30 -0.51 -1.52 0.00 0.00 175.55 173.96 1xh3 s LEU 64 N -1.53 0.85 -0.21 -3.49 1.43 -0.18 -3.75 118.68 111.81 1xh3 s LEU 64 Ca -0.14 0.51 -0.05 0.00 -1.03 0.00 0.00 54.13 53.42 1xh3 s LEU 64 Cb -0.08 1.08 -0.02 0.00 0.03 0.00 0.00 46.19 47.20 1xh3 s LEU 64 CO -0.00 -0.17 0.00 -0.22 0.23 0.00 0.00 176.35 176.18 1xh3 s LEU 65 N -0.13 3.22 -0.12 1.79 2.96 -1.26 -1.20 118.68 123.94 1xh3 s LEU 65 Ca -0.03 -0.23 -0.04 0.00 -0.22 0.00 0.00 54.13 53.62 1xh3 s LEU 65 Cb -0.03 -1.82 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 1xh3 s LEU 65 CO 0.01 0.04 0.04 -0.31 -1.32 0.00 0.00 176.35 174.81 1xh3 s TYR 66 N 1.11 3.25 0.02 5.38 1.51 -0.25 -0.84 117.35 127.53 1xh3 s TYR 66 Ca 0.02 0.20 -0.18 0.00 -1.01 0.00 0.00 57.07 56.10 1xh3 s TYR 66 Cb -0.14 -1.88 0.03 0.00 -0.11 0.00 0.00 41.96 39.86 1xh3 s TYR 66 CO 0.01 0.42 0.40 1.52 -1.11 0.00 0.00 175.55 176.80 1xh3 s TYR 67 N -0.58 -0.27 0.02 2.71 1.13 0.01 -0.92 117.35 119.45 1xh3 s TYR 67 Ca 0.10 0.29 -0.19 0.00 -1.41 0.00 0.00 57.07 55.86 1xh3 s TYR 67 Cb -0.12 0.20 0.04 0.00 -1.10 0.00 0.00 41.96 40.98 1xh3 s TYR 67 CO 0.02 -0.53 0.42 -0.08 -2.51 0.00 0.00 175.55 172.87 1xh3 s THR 68 N -2.15 0.05 0.42 -3.49 -1.32 -0.75 -1.49 115.64 106.91 1xh3 s THR 68 Ca -0.07 -0.40 -0.26 0.00 -1.21 0.00 0.00 61.69 59.74 1xh3 s THR 68 Cb -0.02 -0.88 -0.09 0.00 -1.51 0.00 0.00 72.50 70.00 1xh3 s THR 68 CO -0.00 -0.22 1.42 -1.61 -2.21 0.00 0.00 174.62 172.00 1xh3 s GLU 69 N -2.06 3.89 0.07 7.08 2.02 -1.26 -0.42 118.70 128.02 1xh3 s GLU 69 Ca -0.08 2.42 -0.20 0.00 0.02 0.00 0.00 54.97 57.14 1xh3 s GLU 69 Cb -0.02 -2.79 0.04 0.00 0.10 0.00 0.00 34.13 31.47 1xh3 s GLU 69 CO 0.01 -0.65 0.47 -0.59 0.02 0.00 0.00 175.26 174.51 1xh3 s PHE 70 N -1.18 -0.33 -0.30 1.61 -0.71 -0.69 -4.80 117.98 111.58 1xh3 s PHE 70 Ca 0.57 0.25 0.03 0.00 -1.04 0.00 0.00 56.93 56.74 1xh3 s PHE 70 Cb -0.44 0.30 0.08 0.00 -1.21 0.00 0.00 43.02 41.76 1xh3 s PHE 70 CO 0.57 -0.65 0.00 0.99 -1.34 0.00 0.00 175.22 174.79 1xh3 s THR 71 N -2.90 1.99 0.52 -4.49 2.01 -1.26 -0.02 115.64 111.49 1xh3 s THR 71 Ca -0.03 -1.90 -0.21 0.00 0.31 0.00 0.00 61.69 59.86 1xh3 s THR 71 Cb -0.00 -2.34 -0.06 0.00 0.01 0.00 0.00 72.50 70.11 1xh3 s THR 71 CO -0.05 -0.40 1.23 -2.16 -0.69 0.00 0.00 174.62 172.55 1xh3 s PRO 72 N 1.10 3.36 0.43 4.92 0.04 -1.26 -4.77 135.00 138.81 1xh3 s PRO 72 Ca 0.03 1.92 0.03 0.00 0.04 0.00 0.00 61.00 63.02 1xh3 s PRO 72 Cb -0.19 -2.22 -0.03 0.00 0.04 0.00 0.00 34.50 32.10 1xh3 s PRO 72 CO -0.09 -0.92 0.09 0.95 0.04 0.00 0.00 177.00 177.07 1xh3 s THR 73 N -1.49 0.83 0.27 1.26 -4.23 -1.26 -0.68 115.64 110.34 1xh3 s THR 73 Ca 0.70 -2.00 -0.02 0.00 -1.18 0.00 0.00 61.69 59.19 1xh3 s THR 73 Cb -0.32 -2.37 0.15 0.00 1.34 0.00 0.00 72.50 71.30 1xh3 s THR 73 CO 0.38 0.00 1.81 -0.08 -0.54 0.00 0.00 174.62 176.19 1xh3 h GLU 74 N 1.71 0.84 0.00 3.99 4.81 -1.97 -3.37 114.58 120.60 1xh3 h GLU 74 Ca -0.38 -0.18 -0.21 0.00 -0.13 0.00 0.00 59.36 58.46 1xh3 h GLU 74 Cb 1.28 -0.12 -0.04 0.00 0.63 0.00 0.00 28.75 30.50 1xh3 h GLU 74 CO 0.63 0.76 -1.97 1.63 -0.73 0.00 0.00 179.01 179.33 1xh3 n LYS 75 N -4.27 1.30 -2.02 1.92 5.02 -1.26 -4.96 118.16 113.90 1xh3 n LYS 75 Ca 0.04 -0.04 -0.42 0.00 -2.02 0.00 0.00 58.31 55.87 1xh3 n LYS 75 Cb 0.23 -1.39 -0.03 0.00 -0.02 0.00 0.00 35.03 33.83 1xh3 n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1xh3 s ASP 76 N -4.64 6.66 -0.18 4.39 1.01 -1.26 -5.01 116.67 117.65 1xh3 s ASP 76 Ca -0.07 2.63 -0.08 0.00 0.71 0.00 0.00 52.55 55.74 1xh3 s ASP 76 Cb 0.06 -2.61 -0.04 0.00 1.01 0.00 0.00 42.92 41.33 1xh3 s ASP 76 CO 0.63 -0.71 0.08 -1.61 0.21 0.00 0.00 175.17 173.76 1xh3 s GLU 77 N 0.01 3.94 0.16 8.23 2.02 -1.26 -4.70 118.70 127.10 1xh3 s GLU 77 Ca 0.62 -0.31 0.10 0.00 0.02 0.00 0.00 54.97 55.39 1xh3 s GLU 77 Cb -0.42 -3.23 -0.04 0.00 0.10 0.00 0.00 34.13 30.54 1xh3 s GLU 77 CO 0.40 0.33 -0.18 0.71 0.02 0.00 0.00 175.26 176.54 1xh3 s TYR 78 N 0.22 2.46 0.22 1.61 2.02 -1.26 0.33 117.35 122.95 1xh3 s TYR 78 Ca 0.05 -0.29 -0.19 0.00 -0.37 0.00 0.00 57.07 56.26 1xh3 s TYR 78 Cb -0.12 -1.25 0.03 0.00 -0.40 0.00 0.00 41.96 40.22 1xh3 s TYR 78 CO 0.00 0.46 0.60 0.00 -1.57 0.00 0.00 175.55 175.04 1xh3 s ALA 79 N -1.48 -1.10 -0.08 3.71 0.00 -0.88 -0.42 121.76 121.50 1xh3 s ALA 79 Ca 0.21 -0.17 0.05 0.00 0.00 0.00 0.00 51.96 52.04 1xh3 s ALA 79 Cb -0.09 0.87 -0.00 0.00 0.00 0.00 0.00 23.12 23.90 1xh3 s ALA 79 CO 0.11 -0.88 -0.24 0.00 0.00 0.00 0.00 175.76 174.75 1xh3 s ARG 81 N 0.14 3.47 -0.07 0.00 3.52 0.35 -0.76 118.95 125.61 1xh3 s ARG 81 Ca -0.13 -0.62 0.03 0.00 -0.13 0.00 0.00 55.73 54.89 1xh3 s ARG 81 Cb -0.16 -2.81 0.01 0.00 -1.56 0.00 0.00 34.95 30.42 1xh3 s ARG 81 CO 0.07 0.12 -0.17 0.08 -0.81 0.00 0.00 175.30 174.59 1xh3 s VAL 82 N 0.64 1.48 0.02 7.11 1.01 0.83 -1.59 120.40 129.90 1xh3 s VAL 82 Ca -0.05 -0.70 0.07 0.00 0.00 0.00 0.00 61.98 61.31 1xh3 s VAL 82 Cb -0.15 -1.31 -0.02 0.00 0.00 0.00 0.00 36.38 34.90 1xh3 s VAL 82 CO 0.03 0.43 -0.22 0.21 0.00 0.00 0.00 175.10 175.54 1xh3 s ASN 83 N 0.41 2.62 0.12 3.32 3.04 -0.08 -0.62 114.94 123.74 1xh3 s ASN 83 Ca -0.13 -0.48 -0.18 0.00 0.04 0.00 0.00 52.86 52.12 1xh3 s ASN 83 Cb -0.15 -0.25 0.04 0.00 -1.54 0.00 0.00 41.25 39.34 1xh3 s ASN 83 CO 0.05 0.22 0.44 -2.28 -3.04 0.00 0.00 177.10 172.49 1xh3 s HIS 84 N -0.68 -0.27 0.49 0.43 5.65 -1.26 -0.92 115.29 118.73 1xh3 s HIS 84 Ca 0.09 0.02 0.30 0.00 0.25 0.00 0.00 55.06 55.72 1xh3 s HIS 84 Cb -0.09 0.30 1.69 0.00 -1.18 0.00 0.00 32.58 33.30 1xh3 s HIS 84 CO 0.01 -0.70 2.17 -0.24 -0.65 0.00 0.00 174.74 175.32 1xh3 h VAL 85 N 2.41 0.47 0.00 0.89 3.04 -1.95 -0.96 116.25 120.15 1xh3 h VAL 85 Ca -0.33 -0.29 0.00 0.00 -1.01 0.00 0.00 66.70 65.07 1xh3 h VAL 85 Cb 1.25 1.19 0.00 0.00 -2.01 0.00 0.00 31.29 31.73 1xh3 h VAL 85 CO 0.45 0.06 0.00 0.35 -1.01 0.00 0.00 177.57 177.42 1xh3 n THR 86 N -3.63 0.66 -4.08 3.17 -2.24 -1.26 -4.81 114.28 102.09 1xh3 n THR 86 Ca -0.02 0.13 -0.35 0.00 -2.27 0.00 0.00 64.05 61.53 1xh3 n THR 86 Cb 0.17 -0.85 -0.09 0.00 -2.10 0.00 0.00 70.33 67.46 1xh3 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1xh3 s LEU 87 N -3.41 3.87 0.29 3.22 1.43 -0.37 -4.99 118.68 118.73 1xh3 s LEU 87 Ca 0.09 0.18 0.07 0.00 -1.03 0.00 0.00 54.13 53.44 1xh3 s LEU 87 Cb 0.12 -1.95 0.44 0.00 0.03 0.00 0.00 46.19 44.84 1xh3 s LEU 87 CO 0.39 0.28 1.69 0.28 0.23 0.00 0.00 176.35 179.22 1xh3 h SER 88 N 5.91 0.21 -5.16 2.29 0.02 -1.87 -3.45 113.55 111.50 1xh3 h SER 88 Ca -0.44 -0.09 -0.07 0.00 -0.84 0.00 0.00 61.79 60.34 1xh3 h SER 88 Cb 1.19 -0.06 -0.12 0.00 0.14 0.00 0.00 62.40 63.54 1xh3 h SER 88 CO 0.63 0.64 -0.19 0.00 -1.14 0.00 0.00 176.83 176.77 1xh3 s GLN 89 N -4.06 1.12 0.27 3.45 -2.07 -1.26 -5.14 119.66 111.98 1xh3 s GLN 89 Ca -0.04 -0.95 -0.30 0.00 -1.82 0.00 0.00 55.36 52.25 1xh3 s GLN 89 Cb 0.13 0.43 -0.13 0.00 -1.09 0.00 0.00 33.01 32.35 1xh3 s GLN 89 CO 0.77 -0.43 1.43 -2.30 -1.32 0.00 0.00 175.29 173.44 1xh3 n PRO 90 N -0.21 2.20 -3.46 9.60 -0.02 -1.26 -4.94 135.00 136.91 1xh3 n PRO 90 Ca -0.12 0.78 -0.37 0.00 -2.02 0.00 0.00 63.50 61.78 1xh3 n PRO 90 Cb 0.63 -2.45 -0.07 0.00 -0.02 0.00 0.00 33.50 31.59 1xh3 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1xh3 s LYS 91 N -0.67 4.29 -0.18 -0.52 2.20 0.21 -4.87 119.74 120.20 1xh3 s LYS 91 Ca 0.65 0.22 -0.02 0.00 -0.36 0.00 0.00 55.97 56.46 1xh3 s LYS 91 Cb -0.60 -3.43 -0.01 0.00 -1.51 0.00 0.00 37.83 32.28 1xh3 s LYS 91 CO 0.51 0.21 -0.08 0.42 -0.36 0.00 0.00 175.35 176.05 1xh3 s ILE 92 N 0.53 3.27 -0.17 5.43 1.01 -1.26 -0.12 121.20 129.89 1xh3 s ILE 92 Ca 0.20 -0.56 0.00 0.00 0.00 0.00 0.00 60.65 60.29 1xh3 s ILE 92 Cb -0.14 -2.43 0.01 0.00 0.01 0.00 0.00 42.46 39.90 1xh3 s ILE 92 CO 0.06 0.48 -0.16 -0.69 0.00 0.00 0.00 174.94 174.63 1xh3 s VAL 93 N 0.89 2.51 0.32 2.92 1.01 0.06 -4.97 120.40 123.14 1xh3 s VAL 93 Ca -0.02 -0.81 -0.24 0.00 0.00 0.00 0.00 61.98 60.92 1xh3 s VAL 93 Cb -0.15 -2.07 -0.10 0.00 0.00 0.00 0.00 36.38 34.07 1xh3 s VAL 93 CO 0.01 0.51 0.89 -0.54 0.00 0.00 0.00 175.10 175.97 1xh3 s LYS 94 N 1.05 4.44 -0.05 2.72 1.02 -1.26 -0.69 119.74 126.97 1xh3 s LYS 94 Ca -0.01 1.18 -0.30 0.00 0.02 0.00 0.00 55.97 56.86 1xh3 s LYS 94 Cb -0.15 -2.71 -0.04 0.00 -0.52 0.00 0.00 37.83 34.41 1xh3 s LYS 94 CO -0.04 0.25 1.42 -0.46 -0.92 0.00 0.00 175.35 175.60 1xh3 s TRP 95 N -1.69 2.65 -0.19 3.18 -0.00 0.44 -4.85 118.94 118.47 1xh3 s TRP 95 Ca 0.51 0.72 -0.00 0.00 -0.00 0.00 0.00 56.10 57.33 1xh3 s TRP 95 Cb -0.16 -3.68 0.01 0.00 -0.00 0.00 0.00 33.47 29.64 1xh3 s TRP 95 CO 0.21 -2.59 -0.17 0.34 -0.00 0.00 0.00 176.95 174.75 1xh3 s ASP 96 N 2.25 3.39 0.19 5.86 -1.08 -1.26 -4.75 116.67 121.26 1xh3 s ASP 96 Ca 0.64 -0.59 0.20 0.00 -0.52 0.00 0.00 52.55 52.28 1xh3 s ASP 96 Cb -0.29 -1.54 0.86 0.00 -1.46 0.00 0.00 42.92 40.49 1xh3 s ASP 96 CO 0.24 -0.00 1.62 -2.11 0.52 0.00 0.00 175.17 175.44 1xh3 n ARG 97 N 4.65 0.13 -0.19 4.34 1.85 -1.26 -2.06 116.66 124.12 1xh3 n ARG 97 Ca -0.20 0.40 0.04 0.00 -1.00 0.00 0.00 57.85 57.08 1xh3 n ARG 97 Cb 0.50 -1.77 0.13 0.00 -1.05 0.00 0.00 32.46 30.27 1xh3 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1xh3 n ASP 98 N -2.02 1.80 0.00 2.89 8.00 -1.26 -4.92 116.55 121.05 1xh3 n ASP 98 Ca 0.02 -2.09 0.00 0.00 0.71 0.00 0.00 54.79 53.43 1xh3 n ASP 98 Cb 0.19 -0.29 0.00 0.00 -0.02 0.00 0.00 41.12 41.00 1xh3 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04