#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uxs s ILE 1 N 0.00 4.14 0.15 1.12 -1.09 -1.26 -5.03 121.20 119.23 1uxs s ILE 1 Ca 0.00 1.62 0.11 0.00 -2.23 0.00 0.00 60.65 60.15 1uxs s ILE 1 Cb 0.00 -4.04 -0.04 0.00 -1.58 0.00 0.00 42.46 36.80 1uxs s ILE 1 CO 0.00 0.17 -0.24 -1.10 -1.23 0.00 0.00 174.94 172.54 1uxs s GLN 2 N 0.62 1.51 -0.07 2.79 -0.21 -1.26 -4.80 119.66 118.25 1uxs s GLN 2 Ca 0.55 -1.38 0.01 0.00 0.02 0.00 0.00 55.36 54.56 1uxs s GLN 2 Cb -0.28 -1.92 0.02 0.00 1.00 0.00 0.00 33.01 31.83 1uxs s GLN 2 CO 0.31 0.44 -0.09 1.03 -2.12 0.00 0.00 175.29 174.85 1uxs s ARG 3 N -2.28 1.42 0.36 2.91 0.52 0.12 -4.93 118.95 117.07 1uxs s ARG 3 Ca 0.17 -0.29 -0.24 0.00 -0.52 0.00 0.00 55.73 54.85 1uxs s ARG 3 Cb -0.09 -1.29 -0.10 0.00 0.52 0.00 0.00 34.95 33.99 1uxs s ARG 3 CO 0.08 -0.06 0.96 -0.08 0.02 0.00 0.00 175.30 176.21 1uxs s THR 4 N 0.96 4.20 0.28 0.02 -1.32 -1.26 -1.55 115.64 116.97 1uxs s THR 4 Ca -0.09 1.66 -0.29 0.00 -1.21 0.00 0.00 61.69 61.75 1uxs s THR 4 Cb -0.15 -3.85 -0.10 0.00 -1.51 0.00 0.00 72.50 66.89 1uxs s THR 4 CO 0.00 -0.01 1.41 -2.16 -2.21 0.00 0.00 174.62 171.66 1uxs s PRO 5 N -2.44 4.27 0.43 7.08 0.04 -1.26 -4.43 135.00 138.69 1uxs s PRO 5 Ca 0.55 2.31 -0.23 0.00 0.04 0.00 0.00 61.00 63.67 1uxs s PRO 5 Cb -0.16 -3.08 -0.09 0.00 0.04 0.00 0.00 34.50 31.21 1uxs s PRO 5 CO 0.21 -0.38 1.06 0.15 0.04 0.00 0.00 177.00 178.08 1uxs s LYS 6 N -0.91 4.02 -0.03 4.56 1.02 0.21 -4.91 119.74 123.70 1uxs s LYS 6 Ca 0.56 1.50 -0.00 0.00 0.02 0.00 0.00 55.97 58.05 1uxs s LYS 6 Cb -0.42 -2.40 0.03 0.00 -0.52 0.00 0.00 37.83 34.52 1uxs s LYS 6 CO 0.48 -0.27 0.02 0.42 -0.92 0.00 0.00 175.35 175.08 1uxs s ILE 7 N -1.73 0.08 -0.03 2.17 1.01 -1.26 -1.78 121.20 119.66 1uxs s ILE 7 Ca 0.61 0.17 0.03 0.00 0.00 0.00 0.00 60.65 61.46 1uxs s ILE 7 Cb -0.21 -0.21 -0.00 0.00 0.01 0.00 0.00 42.46 42.05 1uxs s ILE 7 CO 0.26 0.14 -0.12 -1.10 0.00 0.00 0.00 174.94 174.12 1uxs s GLN 8 N 1.22 1.22 -0.11 2.79 -0.21 -0.62 -5.01 119.66 118.95 1uxs s GLN 8 Ca -0.07 -0.42 0.03 0.00 0.02 0.00 0.00 55.36 54.92 1uxs s GLN 8 Cb -0.13 -1.11 -0.00 0.00 1.00 0.00 0.00 33.01 32.76 1uxs s GLN 8 CO -0.02 0.17 -0.22 0.08 -2.12 0.00 0.00 175.29 173.18 1uxs s VAL 9 N 0.08 2.25 0.09 1.09 1.01 -1.26 -0.91 120.40 122.75 1uxs s VAL 9 Ca -0.02 -0.95 -0.27 0.00 0.00 0.00 0.00 61.98 60.74 1uxs s VAL 9 Cb -0.09 -1.88 0.08 0.00 0.00 0.00 0.00 36.38 34.49 1uxs s VAL 9 CO 0.01 0.55 0.98 -0.72 0.00 0.00 0.00 175.10 175.92 1uxs s TYR 10 N 0.38 -0.18 0.17 5.22 1.13 -0.62 -4.60 117.35 118.85 1uxs s TYR 10 Ca -0.17 -0.06 0.05 0.00 -1.41 0.00 0.00 57.07 55.48 1uxs s TYR 10 Cb -0.17 0.60 -0.04 0.00 -1.10 0.00 0.00 41.96 41.25 1uxs s TYR 10 CO 0.08 -0.69 0.18 -1.54 -2.51 0.00 0.00 175.55 171.07 1uxs s SER 11 N -2.81 5.72 0.17 -0.18 1.04 -1.26 -0.00 113.70 116.38 1uxs s SER 11 Ca 0.10 -0.07 -0.11 0.00 0.48 0.00 0.00 55.95 56.35 1uxs s SER 11 Cb -0.01 -1.55 0.06 0.00 0.10 0.00 0.00 66.02 64.62 1uxs s SER 11 CO -0.01 0.05 1.66 -0.09 0.98 0.00 0.00 173.24 175.82 1uxs h ARG 12 N 2.20 0.98 -6.40 4.02 2.43 -1.50 -3.44 114.38 112.66 1uxs h ARG 12 Ca -0.48 -0.26 -0.63 0.00 -0.81 0.00 0.00 59.98 57.80 1uxs h ARG 12 Cb 1.20 -0.11 -0.16 0.00 -0.42 0.00 0.00 29.97 30.49 1uxs h ARG 12 CO 0.64 0.93 -0.77 -1.01 -1.51 0.00 0.00 179.97 178.24 1uxs s HIS 13 N -5.20 2.36 0.23 2.20 3.76 -1.26 -5.04 115.29 112.34 1uxs s HIS 13 Ca -0.12 -0.32 -0.32 0.00 -0.15 0.00 0.00 55.06 54.15 1uxs s HIS 13 Cb 0.13 -1.10 -0.14 0.00 1.11 0.00 0.00 32.58 32.59 1uxs s HIS 13 CO 0.83 0.60 1.41 -2.30 -0.85 0.00 0.00 174.74 174.43 1uxs n PRO 14 N -0.22 2.00 -2.10 8.40 -0.02 -1.26 -4.87 135.00 136.94 1uxs n PRO 14 Ca -0.09 0.71 -0.41 0.00 -2.02 0.00 0.00 63.50 61.69 1uxs n PRO 14 Cb 0.58 -2.37 -0.03 0.00 -0.02 0.00 0.00 33.50 31.66 1uxs n PRO 14 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uxs s ALA 15 N 0.01 3.59 -0.08 3.55 0.00 -1.26 -5.02 121.76 122.56 1uxs s ALA 15 Ca 0.69 1.23 -0.00 0.00 0.00 0.00 0.00 51.96 53.88 1uxs s ALA 15 Cb -0.66 -3.53 0.02 0.00 0.00 0.00 0.00 23.12 18.95 1uxs s ALA 15 CO 0.49 -0.66 -0.04 -2.00 0.00 0.00 0.00 175.76 173.55 1uxs s GLU 16 N -0.10 1.06 0.21 0.00 2.12 -1.26 -5.11 118.70 115.61 1uxs s GLU 16 Ca 0.59 -0.10 -0.32 0.00 0.36 0.00 0.00 54.97 55.50 1uxs s GLU 16 Cb -0.40 -1.19 -0.12 0.00 0.26 0.00 0.00 34.13 32.68 1uxs s GLU 16 CO 0.40 -0.22 1.71 0.09 -0.54 0.00 0.00 175.26 176.70 1uxs n ASN 17 N 4.73 3.93 0.00 -1.70 3.02 -1.26 -1.89 115.26 122.09 1uxs n ASN 17 Ca -0.14 1.07 0.00 0.00 -0.03 0.00 0.00 54.58 55.48 1uxs n ASN 17 Cb 0.50 -1.57 0.00 0.00 -0.61 0.00 0.00 39.78 38.11 1uxs n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1uxs n GLY 18 N 3.84 0.74 3.32 7.41 0.00 -0.29 -5.00 105.19 115.22 1uxs n GLY 18 Ca 0.16 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.85 1uxs n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1uxs s LYS 19 N -0.53 3.31 0.53 1.61 2.20 -0.79 -5.00 119.74 121.07 1uxs s LYS 19 Ca 0.00 -0.71 -0.22 0.00 -0.36 0.00 0.00 55.97 54.69 1uxs s LYS 19 Cb 0.00 -2.66 -0.06 0.00 -1.51 0.00 0.00 37.83 33.60 1uxs s LYS 19 CO 0.00 0.09 1.20 0.45 -0.36 0.00 0.00 175.35 176.73 1uxs n SER 20 N 3.88 1.98 -1.76 1.43 2.88 -1.26 -4.24 113.62 116.52 1uxs n SER 20 Ca -0.19 0.95 -0.04 0.00 -1.33 0.00 0.00 58.87 58.27 1uxs n SER 20 Cb 0.52 -1.49 0.01 0.00 -0.75 0.00 0.00 64.21 62.50 1uxs n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1uxs n ASN 21 N -0.62 -0.92 -4.11 -3.46 2.85 0.12 -4.99 115.26 104.14 1uxs n ASN 21 Ca 0.11 -1.68 -0.24 0.00 -0.11 0.00 0.00 54.58 52.65 1uxs n ASN 21 Cb 0.44 1.54 -0.16 0.00 1.24 0.00 0.00 39.78 42.84 1uxs n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 1uxs s PHE 22 N -5.89 1.49 -0.23 1.20 0.40 -1.26 -1.53 117.98 112.16 1uxs s PHE 22 Ca 0.07 -0.38 -0.09 0.00 -0.60 0.00 0.00 56.93 55.93 1uxs s PHE 22 Cb -0.02 -1.00 -0.04 0.00 0.51 0.00 0.00 43.02 42.47 1uxs s PHE 22 CO 0.05 -0.12 0.13 -1.17 0.70 0.00 0.00 175.22 174.82 1uxs s LEU 23 N -0.03 3.94 -0.04 -0.37 2.96 0.37 -1.10 118.68 124.41 1uxs s LEU 23 Ca -0.01 0.04 0.05 0.00 -0.22 0.00 0.00 54.13 53.99 1uxs s LEU 23 Cb -0.10 -2.05 -0.02 0.00 0.50 0.00 0.00 46.19 44.52 1uxs s LEU 23 CO 0.01 0.06 -0.19 0.20 -1.32 0.00 0.00 176.35 175.11 1uxs s ASN 24 N 1.07 3.65 -0.18 3.68 0.01 1.00 -1.70 114.94 122.47 1uxs s ASN 24 Ca 0.06 -0.30 0.00 0.00 -0.71 0.00 0.00 52.86 51.91 1uxs s ASN 24 Cb -0.14 -0.67 0.04 0.00 0.41 0.00 0.00 41.25 40.89 1uxs s ASN 24 CO 0.04 0.33 -0.10 0.00 -1.51 0.00 0.00 177.10 175.87 1uxs s TYR 26 N 1.47 3.12 -0.10 0.00 5.04 -0.09 -0.86 117.35 125.94 1uxs s TYR 26 Ca 0.01 -0.47 0.00 0.00 -2.44 0.00 0.00 57.07 54.16 1uxs s TYR 26 Cb -0.15 -2.28 -0.02 0.00 0.35 0.00 0.00 41.96 39.86 1uxs s TYR 26 CO -0.09 -0.39 -0.10 0.14 -1.34 0.00 0.00 175.55 173.77 1uxs s VAL 27 N 1.61 3.35 0.19 3.14 -7.23 -0.52 -1.58 120.40 119.35 1uxs s VAL 27 Ca 0.06 -0.58 -0.13 0.00 -1.81 0.00 0.00 61.98 59.51 1uxs s VAL 27 Cb -0.16 -2.39 0.01 0.00 0.56 0.00 0.00 36.38 34.40 1uxs s VAL 27 CO 0.05 0.55 0.42 -0.94 -0.31 0.00 0.00 175.10 174.86 1uxs s SER 28 N -0.14 -0.11 -0.78 4.85 1.04 -0.73 -0.94 113.70 116.89 1uxs s SER 28 Ca 0.00 -0.68 0.00 0.00 0.48 0.00 0.00 55.95 55.75 1uxs s SER 28 Cb -0.13 0.52 0.00 0.00 0.10 0.00 0.00 66.02 66.50 1uxs s SER 28 CO 0.03 -0.99 0.00 0.61 0.98 0.00 0.00 173.24 173.87 1uxs n GLY 29 N -0.29 0.85 3.68 7.32 0.00 -0.29 -0.62 105.19 115.84 1uxs n GLY 29 Ca -0.08 -0.69 -0.26 0.00 0.00 0.00 0.00 46.02 44.98 1uxs n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1uxs s PHE 30 N -2.29 2.88 -0.22 1.61 -0.71 -1.18 -4.45 117.98 113.62 1uxs s PHE 30 Ca 0.00 -0.12 -0.18 0.00 -1.04 0.00 0.00 56.93 55.59 1uxs s PHE 30 Cb 0.00 -1.39 0.06 0.00 -1.21 0.00 0.00 43.02 40.48 1uxs s PHE 30 CO 0.00 0.52 0.57 -1.58 -1.34 0.00 0.00 175.22 173.39 1uxs s HIS 31 N -1.75 -0.69 0.80 3.49 2.46 -0.59 -1.21 115.29 117.79 1uxs s HIS 31 Ca 0.28 1.59 -0.14 0.00 0.47 0.00 0.00 55.06 57.27 1uxs s HIS 31 Cb -0.09 0.29 0.19 0.00 -0.13 0.00 0.00 32.58 32.84 1uxs s HIS 31 CO 0.19 -0.34 0.84 -0.35 -2.47 0.00 0.00 174.74 172.61 1uxs n PRO 32 N 3.21 -1.90 0.18 2.88 -0.04 -1.26 -0.70 135.00 137.36 1uxs n PRO 32 Ca -0.16 -1.33 0.10 0.00 -0.04 0.00 0.00 63.50 62.08 1uxs n PRO 32 Cb 0.56 -1.09 0.11 0.00 -0.04 0.00 0.00 33.50 33.05 1uxs n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1uxs h SER 33 N -1.84 0.00 -3.42 3.54 4.64 -1.99 -3.45 113.55 111.02 1uxs h SER 33 Ca -0.30 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.50 1uxs h SER 33 Cb 0.87 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.99 1uxs h SER 33 CO 0.20 0.09 0.63 -1.81 -0.87 0.00 0.00 176.83 175.07 1uxs s ASP 34 N -6.09 6.94 -0.15 4.97 1.01 -1.26 -4.97 116.67 117.12 1uxs s ASP 34 Ca 0.05 2.37 -0.28 0.00 0.71 0.00 0.00 52.55 55.39 1uxs s ASP 34 Cb 0.06 -2.61 0.08 0.00 1.01 0.00 0.00 42.92 41.46 1uxs s ASP 34 CO 0.70 -0.49 0.73 -0.51 0.21 0.00 0.00 175.17 175.81 1uxs s ILE 35 N 0.04 0.00 -0.12 0.77 2.07 -1.26 -4.66 121.20 118.03 1uxs s ILE 35 Ca 0.55 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 59.82 1uxs s ILE 35 Cb -0.36 -1.00 0.00 0.00 0.13 0.00 0.00 42.46 41.24 1uxs s ILE 35 CO 0.38 0.00 -0.21 -0.70 -1.91 0.00 0.00 174.94 172.50 1uxs s GLU 36 N -0.53 3.11 -0.07 3.50 2.12 -0.56 -5.00 118.70 121.28 1uxs s GLU 36 Ca -0.06 -0.83 0.00 0.00 0.36 0.00 0.00 54.97 54.45 1uxs s GLU 36 Cb -0.02 -2.43 0.02 0.00 0.26 0.00 0.00 34.13 31.96 1uxs s GLU 36 CO 0.05 0.10 -0.05 0.08 -0.54 0.00 0.00 175.26 174.90 1uxs s VAL 37 N 0.56 0.71 0.05 3.70 1.01 -1.26 -0.88 120.40 124.29 1uxs s VAL 37 Ca -0.12 -0.17 0.07 0.00 0.00 0.00 0.00 61.98 61.76 1uxs s VAL 37 Cb -0.17 -0.74 -0.03 0.00 0.00 0.00 0.00 36.38 35.44 1uxs s VAL 37 CO 0.04 0.29 -0.17 -1.81 0.00 0.00 0.00 175.10 173.45 1uxs s ASP 38 N 1.27 3.91 -0.13 3.32 1.01 0.00 -4.99 116.67 121.05 1uxs s ASP 38 Ca -0.05 -0.41 -0.07 0.00 0.71 0.00 0.00 52.55 52.73 1uxs s ASP 38 Cb -0.14 -0.66 -0.04 0.00 1.01 0.00 0.00 42.92 43.09 1uxs s ASP 38 CO -0.02 0.25 0.13 -0.76 0.21 0.00 0.00 175.17 174.98 1uxs s LEU 39 N -1.52 4.30 0.00 1.23 1.43 -1.26 -0.67 118.68 122.20 1uxs s LEU 39 Ca 0.15 0.40 0.08 0.00 -1.03 0.00 0.00 54.13 53.74 1uxs s LEU 39 Cb -0.11 -2.06 -0.02 0.00 0.03 0.00 0.00 46.19 44.03 1uxs s LEU 39 CO 0.06 0.36 -0.25 -0.76 0.23 0.00 0.00 176.35 175.99 1uxs s LEU 40 N -0.74 2.09 -0.18 1.79 1.43 0.08 -0.71 118.68 122.44 1uxs s LEU 40 Ca 0.13 -0.50 0.01 0.00 -1.03 0.00 0.00 54.13 52.74 1uxs s LEU 40 Cb -0.12 -1.28 0.03 0.00 0.03 0.00 0.00 46.19 44.85 1uxs s LEU 40 CO 0.03 0.29 -0.16 -0.75 0.23 0.00 0.00 176.35 175.99 1uxs s LYS 41 N -0.83 2.55 -1.62 1.70 2.20 -0.01 -1.69 119.74 122.04 1uxs s LYS 41 Ca 0.10 -0.80 -0.13 0.00 -0.36 0.00 0.00 55.97 54.78 1uxs s LYS 41 Cb -0.10 -2.44 0.11 0.00 -1.51 0.00 0.00 37.83 33.90 1uxs s LYS 41 CO 0.00 -0.29 0.68 0.09 -0.36 0.00 0.00 175.35 175.47 1uxs n ASN 42 N 4.66 -2.52 0.00 1.43 3.02 0.17 -1.69 115.26 120.33 1uxs n ASN 42 Ca -0.18 -1.01 0.00 0.00 -0.03 0.00 0.00 54.58 53.36 1uxs n ASN 42 Cb 0.49 -2.84 0.00 0.00 -0.61 0.00 0.00 39.78 36.82 1uxs n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1uxs n GLY 43 N -1.59 2.15 3.79 7.41 0.00 -1.26 -5.03 105.19 110.67 1uxs n GLY 43 Ca -0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.65 1uxs n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1uxs s GLU 44 N -0.53 3.16 0.11 1.61 2.02 -0.68 -5.00 118.70 119.39 1uxs s GLU 44 Ca 0.00 -0.39 -0.31 0.00 0.02 0.00 0.00 54.97 54.29 1uxs s GLU 44 Cb 0.00 -2.93 -0.09 0.00 0.10 0.00 0.00 34.13 31.21 1uxs s GLU 44 CO 0.00 0.69 1.58 0.50 0.02 0.00 0.00 175.26 178.04 1uxs s ARG 45 N -1.46 4.22 0.09 1.61 3.52 -1.26 -0.83 118.95 124.84 1uxs s ARG 45 Ca 0.20 2.30 -0.30 0.00 -0.13 0.00 0.00 55.73 57.80 1uxs s ARG 45 Cb -0.12 -3.38 -0.06 0.00 -1.56 0.00 0.00 34.95 29.83 1uxs s ARG 45 CO 0.10 -0.64 1.11 0.42 -0.81 0.00 0.00 175.30 175.48 1uxs s ILE 46 N 1.86 4.17 0.45 4.11 1.01 0.11 -4.87 121.20 128.04 1uxs s ILE 46 Ca 0.71 1.67 -0.19 0.00 0.00 0.00 0.00 60.65 62.85 1uxs s ILE 46 Cb -0.41 -4.07 -0.10 0.00 0.01 0.00 0.00 42.46 37.90 1uxs s ILE 46 CO 0.31 0.19 0.94 -1.61 0.00 0.00 0.00 174.94 174.77 1uxs s GLU 47 N 0.49 4.10 -1.42 2.79 2.02 -1.26 -4.32 118.70 121.10 1uxs s GLU 47 Ca 0.53 1.00 0.00 0.00 0.02 0.00 0.00 54.97 56.52 1uxs s GLU 47 Cb -0.27 -2.19 0.00 0.00 0.10 0.00 0.00 34.13 31.76 1uxs s GLU 47 CO 0.31 -0.09 0.00 1.63 0.02 0.00 0.00 175.26 177.12 1uxs n LYS 48 N -0.96 -1.12 -1.81 1.61 5.02 -1.26 -4.97 118.16 114.67 1uxs n LYS 48 Ca 0.06 0.86 -0.41 0.00 -2.02 0.00 0.00 58.31 56.80 1uxs n LYS 48 Cb 0.54 -5.10 -0.00 0.00 -0.02 0.00 0.00 35.03 30.44 1uxs n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1uxs s VAL 49 N -2.66 2.08 0.29 -0.18 1.01 -1.26 -4.99 120.40 114.69 1uxs s VAL 49 Ca 0.00 0.08 0.08 0.00 0.00 0.00 0.00 61.98 62.13 1uxs s VAL 49 Cb 0.00 -3.05 -0.03 0.00 0.00 0.00 0.00 36.38 33.30 1uxs s VAL 49 CO 0.00 0.02 0.21 -1.61 0.00 0.00 0.00 175.10 173.72 1uxs s GLU 50 N -1.79 2.74 0.07 2.72 2.02 -0.67 -4.94 118.70 118.85 1uxs s GLU 50 Ca 0.54 -1.23 -0.08 0.00 0.02 0.00 0.00 54.97 54.23 1uxs s GLU 50 Cb -0.46 -2.46 -0.01 0.00 0.10 0.00 0.00 34.13 31.30 1uxs s GLU 50 CO 0.60 0.25 0.16 -3.38 0.02 0.00 0.00 175.26 172.91 1uxs s HIS 51 N -2.25 0.18 0.87 1.61 -3.43 -1.26 -1.15 115.29 109.87 1uxs s HIS 51 Ca 0.36 -0.59 -0.11 0.00 -0.80 0.00 0.00 55.06 53.92 1uxs s HIS 51 Cb -0.06 -0.10 0.11 0.00 -1.43 0.00 0.00 32.58 31.10 1uxs s HIS 51 CO 0.25 -0.50 1.09 -1.54 -2.00 0.00 0.00 174.74 172.05 1uxs s SER 52 N -2.71 3.71 0.24 7.38 1.04 -0.08 -4.99 113.70 118.28 1uxs s SER 52 Ca 0.03 1.49 -0.30 0.00 0.48 0.00 0.00 55.95 57.65 1uxs s SER 52 Cb 0.04 -2.18 -0.09 0.00 0.10 0.00 0.00 66.02 63.89 1uxs s SER 52 CO -0.09 -2.49 0.96 -1.81 0.98 0.00 0.00 173.24 170.79 1uxs s ASP 53 N -3.49 7.59 0.02 7.02 1.01 -1.26 -4.77 116.67 122.79 1uxs s ASP 53 Ca 0.63 1.99 -0.36 0.00 0.71 0.00 0.00 52.55 55.52 1uxs s ASP 53 Cb -0.17 -2.61 -0.15 0.00 1.01 0.00 0.00 42.92 41.00 1uxs s ASP 53 CO 0.56 0.10 1.59 -0.11 0.21 0.00 0.00 175.17 177.53 1uxs n LEU 54 N 1.52 2.61 0.00 1.23 7.94 -1.26 -4.95 117.00 124.09 1uxs n LEU 54 Ca -0.02 1.07 -0.18 0.00 -1.11 0.00 0.00 56.01 55.78 1uxs n LEU 54 Cb 0.47 -1.30 -0.07 0.00 0.53 0.00 0.00 43.42 43.05 1uxs n LEU 54 CO 0.51 -0.50 -0.04 -0.24 -1.11 0.00 0.00 177.39 176.01 1uxs n SER 55 N 4.07 -0.81 -3.73 1.96 2.88 -1.23 -5.05 113.62 111.71 1uxs n SER 55 Ca 0.20 -3.05 -0.10 0.00 -1.33 0.00 0.00 58.87 54.59 1uxs n SER 55 Cb 0.24 1.78 -0.05 0.00 -0.75 0.00 0.00 64.21 65.42 1uxs n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1uxs s PHE 56 N -3.23 -0.05 0.74 0.66 -0.12 -1.26 -1.70 117.98 113.02 1uxs s PHE 56 Ca 0.36 -0.31 -0.03 0.00 -0.05 0.00 0.00 56.93 56.91 1uxs s PHE 56 Cb 0.01 0.15 0.13 0.00 -0.63 0.00 0.00 43.02 42.68 1uxs s PHE 56 CO 0.26 -0.67 1.03 -1.12 -0.05 0.00 0.00 175.22 174.67 1uxs s SER 57 N -2.84 4.24 0.50 1.98 0.01 0.01 -4.95 113.70 112.65 1uxs s SER 57 Ca 0.05 -0.25 0.16 0.00 1.31 0.00 0.00 55.95 57.22 1uxs s SER 57 Cb 0.03 -0.11 1.20 0.00 0.21 0.00 0.00 66.02 67.35 1uxs s SER 57 CO -0.10 -1.94 2.10 0.11 0.41 0.00 0.00 173.24 173.82 1uxs h LYS 58 N -0.65 0.11 -0.21 12.44 1.57 -2.03 -0.46 116.57 127.34 1uxs h LYS 58 Ca -0.38 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.40 1uxs h LYS 58 Cb 1.27 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 33.55 1uxs h LYS 58 CO 0.41 0.08 0.00 -0.40 -0.57 0.00 0.00 179.45 178.96 1uxs n ASP 59 N -4.50 1.23 0.00 0.86 5.68 -1.26 -4.89 116.55 113.67 1uxs n ASP 59 Ca 0.01 -1.92 0.00 0.00 -0.50 0.00 0.00 54.79 52.38 1uxs n ASP 59 Cb 0.17 -0.14 0.00 0.00 -1.14 0.00 0.00 41.12 40.02 1uxs n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1uxs n TRP 60 N 0.14 0.00 -2.40 2.11 7.02 -0.18 -5.03 117.44 119.10 1uxs n TRP 60 Ca 0.10 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.23 1uxs n TRP 60 Cb 0.21 0.00 -0.02 0.00 -2.42 0.00 0.00 31.31 29.08 1uxs n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1uxs s SER 61 N -3.30 6.04 0.41 -0.99 1.04 -1.26 -4.63 113.70 111.01 1uxs s SER 61 Ca 0.00 2.03 -0.05 0.00 0.48 0.00 0.00 55.95 58.41 1uxs s SER 61 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 66.02 63.51 1uxs s SER 61 CO 0.00 -0.99 0.70 -0.36 0.98 0.00 0.00 173.24 173.57 1uxs s PHE 62 N -1.91 3.52 0.02 5.02 0.08 -0.35 -0.81 117.98 123.55 1uxs s PHE 62 Ca 0.70 0.75 -0.08 0.00 0.12 0.00 0.00 56.93 58.41 1uxs s PHE 62 Cb -0.20 -2.23 0.00 0.00 -0.57 0.00 0.00 43.02 40.03 1uxs s PHE 62 CO 0.24 -0.10 0.16 1.52 -0.10 0.00 0.00 175.22 176.94 1uxs s TYR 63 N -2.48 0.04 -0.03 0.36 -0.85 -0.69 -1.14 117.35 112.56 1uxs s TYR 63 Ca 0.46 -0.18 -0.11 0.00 -0.52 0.00 0.00 57.07 56.72 1uxs s TYR 63 Cb -0.10 -0.04 0.02 0.00 0.38 0.00 0.00 41.96 42.21 1uxs s TYR 63 CO 0.38 -0.34 0.26 -0.51 -1.52 0.00 0.00 175.55 173.81 1uxs s LEU 64 N -1.66 1.06 -0.16 -3.49 1.43 -0.12 -3.47 118.68 112.27 1uxs s LEU 64 Ca -0.11 0.14 -0.01 0.00 -1.03 0.00 0.00 54.13 53.12 1uxs s LEU 64 Cb -0.05 1.03 -0.01 0.00 0.03 0.00 0.00 46.19 47.19 1uxs s LEU 64 CO -0.00 -0.33 -0.12 -0.22 0.23 0.00 0.00 176.35 175.90 1uxs s LEU 65 N -0.94 2.64 -0.09 1.79 2.96 -1.26 -1.44 118.68 122.34 1uxs s LEU 65 Ca -0.10 -0.41 -0.03 0.00 -0.22 0.00 0.00 54.13 53.37 1uxs s LEU 65 Cb -0.05 -1.61 -0.03 0.00 0.50 0.00 0.00 46.19 44.99 1uxs s LEU 65 CO 0.02 0.09 0.03 -0.31 -1.32 0.00 0.00 176.35 174.86 1uxs s TYR 66 N 0.81 3.25 0.05 5.38 1.51 -0.04 -0.91 117.35 127.40 1uxs s TYR 66 Ca -0.04 0.26 -0.19 0.00 -1.01 0.00 0.00 57.07 56.08 1uxs s TYR 66 Cb -0.15 -1.81 0.04 0.00 -0.11 0.00 0.00 41.96 39.93 1uxs s TYR 66 CO 0.01 0.53 0.43 1.52 -1.11 0.00 0.00 175.55 176.92 1uxs s TYR 67 N -0.93 -0.29 -0.00 2.71 1.13 -0.30 -0.52 117.35 119.14 1uxs s TYR 67 Ca 0.14 0.25 -0.23 0.00 -1.41 0.00 0.00 57.07 55.83 1uxs s TYR 67 Cb -0.11 0.25 0.05 0.00 -1.10 0.00 0.00 41.96 41.04 1uxs s TYR 67 CO 0.03 -0.60 0.50 -0.08 -2.51 0.00 0.00 175.55 172.90 1uxs s THR 68 N -2.57 0.03 0.30 -3.49 -1.32 -0.69 -1.67 115.64 106.23 1uxs s THR 68 Ca -0.05 -0.25 -0.29 0.00 -1.21 0.00 0.00 61.69 59.89 1uxs s THR 68 Cb -0.01 -0.88 -0.10 0.00 -1.51 0.00 0.00 72.50 70.00 1uxs s THR 68 CO -0.03 -0.14 1.19 -1.61 -2.21 0.00 0.00 174.62 171.82 1uxs s GLU 69 N -1.74 4.51 0.08 7.08 2.02 -1.26 -0.47 118.70 128.93 1uxs s GLU 69 Ca -0.09 1.98 -0.16 0.00 0.02 0.00 0.00 54.97 56.71 1uxs s GLU 69 Cb -0.02 -3.13 0.03 0.00 0.10 0.00 0.00 34.13 31.11 1uxs s GLU 69 CO 0.04 0.04 0.39 -0.59 0.02 0.00 0.00 175.26 175.15 1uxs s PHE 70 N -1.16 -0.21 -0.32 1.61 -0.71 -0.58 -4.83 117.98 111.78 1uxs s PHE 70 Ca 0.46 0.01 0.04 0.00 -1.04 0.00 0.00 56.93 56.40 1uxs s PHE 70 Cb -0.35 0.22 0.09 0.00 -1.21 0.00 0.00 43.02 41.76 1uxs s PHE 70 CO 0.46 -0.63 0.01 0.99 -1.34 0.00 0.00 175.22 174.72 1uxs s THR 71 N -3.18 2.28 0.53 -4.49 2.01 -1.26 -0.70 115.64 110.83 1uxs s THR 71 Ca -0.01 -2.17 -0.22 0.00 0.31 0.00 0.00 61.69 59.61 1uxs s THR 71 Cb 0.01 -2.60 -0.05 0.00 0.01 0.00 0.00 72.50 69.86 1uxs s THR 71 CO -0.07 -0.46 1.30 -2.16 -0.69 0.00 0.00 174.62 172.53 1uxs s PRO 72 N 0.95 3.27 0.36 4.92 0.04 -1.26 -4.78 135.00 138.50 1uxs s PRO 72 Ca 0.06 2.08 0.03 0.00 0.04 0.00 0.00 61.00 63.22 1uxs s PRO 72 Cb -0.19 -2.26 -0.04 0.00 0.04 0.00 0.00 34.50 32.05 1uxs s PRO 72 CO -0.07 -1.04 0.12 0.95 0.04 0.00 0.00 177.00 177.00 1uxs s THR 73 N -1.39 0.68 0.21 1.26 -4.23 -1.26 -1.13 115.64 109.77 1uxs s THR 73 Ca 0.70 -2.00 -0.09 0.00 -1.18 0.00 0.00 61.69 59.12 1uxs s THR 73 Cb -0.37 -2.51 0.14 0.00 1.34 0.00 0.00 72.50 71.11 1uxs s THR 73 CO 0.43 0.00 1.77 -0.08 -0.54 0.00 0.00 174.62 176.20 1uxs h GLU 74 N 1.99 0.51 0.00 3.99 4.81 -1.97 -3.33 114.58 120.58 1uxs h GLU 74 Ca -0.36 -0.03 -0.20 0.00 -0.13 0.00 0.00 59.36 58.63 1uxs h GLU 74 Cb 1.26 -0.11 -0.04 0.00 0.63 0.00 0.00 28.75 30.49 1uxs h GLU 74 CO 0.59 0.34 -2.05 0.36 -0.73 0.00 0.00 179.01 177.52 1uxs n LYS 75 N -4.90 0.66 -2.39 1.92 2.85 -1.26 -4.94 118.16 110.10 1uxs n LYS 75 Ca 0.08 -0.02 -0.41 0.00 -1.05 0.00 0.00 58.31 56.91 1uxs n LYS 75 Cb 0.23 -1.58 -0.03 0.00 -0.65 0.00 0.00 35.03 32.99 1uxs n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 1uxs s ASP 76 N -5.23 7.10 -0.17 -5.58 1.01 -1.25 -5.01 116.67 107.54 1uxs s ASP 76 Ca -0.08 2.22 -0.06 0.00 0.71 0.00 0.00 52.55 55.35 1uxs s ASP 76 Cb 0.09 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.38 1uxs s ASP 76 CO 0.85 -0.35 0.02 -1.61 0.21 0.00 0.00 175.17 174.29 1uxs s GLU 77 N -0.29 3.83 0.18 8.23 2.02 -1.26 -4.75 118.70 126.66 1uxs s GLU 77 Ca 0.52 -0.43 0.10 0.00 0.02 0.00 0.00 54.97 55.19 1uxs s GLU 77 Cb -0.32 -3.07 -0.04 0.00 0.10 0.00 0.00 34.13 30.79 1uxs s GLU 77 CO 0.37 0.25 -0.19 0.71 0.02 0.00 0.00 175.26 176.42 1uxs s TYR 78 N 0.38 2.43 0.24 1.61 2.02 -1.26 0.45 117.35 123.22 1uxs s TYR 78 Ca -0.00 -0.30 -0.18 0.00 -0.37 0.00 0.00 57.07 56.21 1uxs s TYR 78 Cb -0.13 -1.20 0.02 0.00 -0.40 0.00 0.00 41.96 40.24 1uxs s TYR 78 CO 0.01 0.50 0.61 0.00 -1.57 0.00 0.00 175.55 175.10 1uxs s ALA 79 N -1.65 -0.96 -0.08 3.71 0.00 -0.68 -1.10 121.76 121.00 1uxs s ALA 79 Ca 0.22 -0.36 0.04 0.00 0.00 0.00 0.00 51.96 51.87 1uxs s ALA 79 Cb -0.08 0.90 -0.00 0.00 0.00 0.00 0.00 23.12 23.94 1uxs s ALA 79 CO 0.12 -0.92 -0.22 0.00 0.00 0.00 0.00 175.76 174.74 1uxs s ARG 81 N 0.22 3.55 -0.10 0.00 3.52 0.16 -0.79 118.95 125.51 1uxs s ARG 81 Ca -0.13 -0.57 0.03 0.00 -0.13 0.00 0.00 55.73 54.92 1uxs s ARG 81 Cb -0.16 -2.91 0.01 0.00 -1.56 0.00 0.00 34.95 30.33 1uxs s ARG 81 CO 0.06 0.11 -0.18 0.08 -0.81 0.00 0.00 175.30 174.56 1uxs s VAL 82 N 0.69 1.68 0.02 7.11 1.01 0.20 -0.82 120.40 130.29 1uxs s VAL 82 Ca -0.03 -0.77 0.07 0.00 0.00 0.00 0.00 61.98 61.25 1uxs s VAL 82 Cb -0.15 -1.50 -0.03 0.00 0.00 0.00 0.00 36.38 34.71 1uxs s VAL 82 CO 0.02 0.48 -0.20 0.21 0.00 0.00 0.00 175.10 175.61 1uxs s ASN 83 N 0.71 3.61 0.05 3.32 3.84 -0.06 -0.70 114.94 125.72 1uxs s ASN 83 Ca -0.12 -0.43 -0.21 0.00 0.21 0.00 0.00 52.86 52.31 1uxs s ASN 83 Cb -0.16 -0.55 0.05 0.00 -0.55 0.00 0.00 41.25 40.04 1uxs s ASN 83 CO 0.02 0.28 0.50 -2.28 -2.79 0.00 0.00 177.10 172.83 1uxs s HIS 84 N -0.83 -0.39 0.54 0.43 5.65 -1.26 -1.49 115.29 117.94 1uxs s HIS 84 Ca 0.13 0.40 0.23 0.00 0.25 0.00 0.00 55.06 56.06 1uxs s HIS 84 Cb -0.10 0.32 1.43 0.00 -1.18 0.00 0.00 32.58 33.05 1uxs s HIS 84 CO 0.03 -0.64 2.09 -0.24 -0.65 0.00 0.00 174.74 175.33 1uxs h VAL 85 N 2.79 0.76 0.00 0.89 3.04 -1.95 -0.47 116.25 121.31 1uxs h VAL 85 Ca -0.31 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.38 1uxs h VAL 85 Cb 1.22 0.87 0.00 0.00 -2.01 0.00 0.00 31.29 31.37 1uxs h VAL 85 CO 0.42 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.33 1uxs n THR 86 N -4.28 0.71 -4.14 3.17 -2.24 -1.26 -4.75 114.28 101.49 1uxs n THR 86 Ca 0.03 0.16 -0.34 0.00 -2.27 0.00 0.00 64.05 61.62 1uxs n THR 86 Cb 0.32 -0.88 -0.11 0.00 -2.10 0.00 0.00 70.33 67.56 1uxs n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1uxs s LEU 87 N -3.31 3.49 0.26 3.22 1.43 -0.19 -5.00 118.68 118.58 1uxs s LEU 87 Ca 0.08 -0.06 0.10 0.00 -1.03 0.00 0.00 54.13 53.23 1uxs s LEU 87 Cb 0.12 -1.87 0.30 0.00 0.03 0.00 0.00 46.19 44.76 1uxs s LEU 87 CO 0.37 0.14 1.58 0.77 0.23 0.00 0.00 176.35 179.43 1uxs h SER 88 N 6.94 0.00 -5.22 2.29 4.64 -1.85 -3.44 113.55 116.91 1uxs h SER 88 Ca -0.35 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 60.85 1uxs h SER 88 Cb 1.18 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.12 1uxs h SER 88 CO 0.65 0.65 -0.67 0.00 -0.87 0.00 0.00 176.83 176.59 1uxs s GLN 89 N -3.50 0.60 0.42 4.77 -2.07 -1.26 -5.14 119.66 113.48 1uxs s GLN 89 Ca -0.01 -1.18 -0.26 0.00 -1.82 0.00 0.00 55.36 52.09 1uxs s GLN 89 Cb 0.12 0.21 -0.09 0.00 -1.09 0.00 0.00 33.01 32.16 1uxs s GLN 89 CO 0.77 -0.11 1.34 -2.30 -1.32 0.00 0.00 175.29 173.66 1uxs n PRO 90 N 0.18 2.09 -3.52 9.60 -0.02 -1.26 -4.95 135.00 137.12 1uxs n PRO 90 Ca -0.15 0.74 -0.37 0.00 -2.02 0.00 0.00 63.50 61.70 1uxs n PRO 90 Cb 0.61 -2.48 -0.08 0.00 -0.02 0.00 0.00 33.50 31.53 1uxs n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1uxs s LYS 91 N -2.26 4.15 -0.19 -0.52 2.20 0.12 -4.89 119.74 118.34 1uxs s LYS 91 Ca 0.60 -0.01 -0.05 0.00 -0.36 0.00 0.00 55.97 56.16 1uxs s LYS 91 Cb -0.49 -3.52 -0.02 0.00 -1.51 0.00 0.00 37.83 32.29 1uxs s LYS 91 CO 0.58 0.05 -0.01 0.42 -0.36 0.00 0.00 175.35 176.03 1uxs s ILE 92 N 1.07 3.92 -0.17 5.43 1.01 -1.26 -0.63 121.20 130.57 1uxs s ILE 92 Ca 0.14 -0.33 -0.00 0.00 0.00 0.00 0.00 60.65 60.46 1uxs s ILE 92 Cb -0.14 -2.76 0.00 0.00 0.01 0.00 0.00 42.46 39.57 1uxs s ILE 92 CO 0.06 0.44 -0.14 -0.69 0.00 0.00 0.00 174.94 174.61 1uxs s VAL 93 N 0.89 2.70 0.23 2.92 1.01 0.03 -4.97 120.40 123.21 1uxs s VAL 93 Ca 0.01 -0.74 -0.29 0.00 0.00 0.00 0.00 61.98 60.96 1uxs s VAL 93 Cb -0.14 -2.16 -0.09 0.00 0.00 0.00 0.00 36.38 33.99 1uxs s VAL 93 CO 0.02 0.50 0.91 -0.54 0.00 0.00 0.00 175.10 175.99 1uxs s LYS 94 N 1.01 4.77 0.06 2.72 1.02 -1.26 -0.68 119.74 127.38 1uxs s LYS 94 Ca -0.01 1.40 -0.31 0.00 0.02 0.00 0.00 55.97 57.07 1uxs s LYS 94 Cb -0.15 -3.23 -0.08 0.00 -0.52 0.00 0.00 37.83 33.85 1uxs s LYS 94 CO -0.03 0.51 1.60 -0.46 -0.92 0.00 0.00 175.35 176.05 1uxs s TRP 95 N -1.21 2.54 -0.18 3.18 -0.00 -0.26 -4.89 118.94 118.12 1uxs s TRP 95 Ca 0.41 0.44 0.01 0.00 -0.00 0.00 0.00 56.10 56.96 1uxs s TRP 95 Cb -0.25 -3.90 0.03 0.00 -0.00 0.00 0.00 33.47 29.35 1uxs s TRP 95 CO 0.30 -3.55 -0.17 0.34 -0.00 0.00 0.00 176.95 173.87 1uxs s ASP 96 N 2.24 3.21 0.38 5.86 -1.08 -1.26 -4.74 116.67 121.28 1uxs s ASP 96 Ca 0.72 -0.72 0.27 0.00 -0.52 0.00 0.00 52.55 52.29 1uxs s ASP 96 Cb -0.38 -1.40 1.33 0.00 -1.46 0.00 0.00 42.92 41.00 1uxs s ASP 96 CO 0.31 -0.05 1.81 0.08 0.52 0.00 0.00 175.17 177.85 1uxs h ARG 97 N 7.95 0.00 -0.56 4.34 0.11 -1.95 -0.54 114.38 123.73 1uxs h ARG 97 Ca -0.40 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.68 1uxs h ARG 97 Cb 1.12 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.20 1uxs h ARG 97 CO 0.58 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.40 1uxs n ASP 98 N -2.45 3.06 0.00 0.08 8.00 -1.26 -4.74 116.55 119.24 1uxs n ASP 98 Ca -0.00 -2.17 0.00 0.00 0.71 0.00 0.00 54.79 53.33 1uxs n ASP 98 Cb 0.12 -0.41 0.00 0.00 -0.02 0.00 0.00 41.12 40.81 1uxs n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04