#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dx8 s GLN 2 N 0.00 1.68 -0.04 0.38 -0.21 -1.26 -4.59 119.66 115.61 3dx8 s GLN 2 Ca 0.00 -0.63 0.04 0.00 0.02 0.00 0.00 55.36 54.79 3dx8 s GLN 2 Cb 0.00 -1.51 0.00 0.00 1.00 0.00 0.00 33.01 32.50 3dx8 s GLN 2 CO 0.00 0.30 -0.15 1.03 -2.12 0.00 0.00 175.29 174.35 3dx8 s ARG 3 N -0.13 1.63 0.18 2.91 0.52 0.11 -4.93 118.95 119.24 3dx8 s ARG 3 Ca 0.00 -0.53 -0.26 0.00 -0.52 0.00 0.00 55.73 54.42 3dx8 s ARG 3 Cb -0.10 -1.41 -0.08 0.00 0.52 0.00 0.00 34.95 33.88 3dx8 s ARG 3 CO 0.01 0.19 0.80 -0.08 0.02 0.00 0.00 175.30 176.24 3dx8 s THR 4 N 0.15 4.33 0.35 0.02 -1.32 -1.26 -1.78 115.64 116.12 3dx8 s THR 4 Ca -0.05 1.76 -0.28 0.00 -1.21 0.00 0.00 61.69 61.91 3dx8 s THR 4 Cb -0.11 -4.17 -0.10 0.00 -1.51 0.00 0.00 72.50 66.61 3dx8 s THR 4 CO 0.02 0.52 1.25 -2.16 -2.21 0.00 0.00 174.62 172.04 3dx8 s PRO 5 N -1.14 4.29 0.39 7.08 0.04 -1.26 -4.37 135.00 140.03 3dx8 s PRO 5 Ca 0.36 2.08 -0.19 0.00 0.04 0.00 0.00 61.00 63.29 3dx8 s PRO 5 Cb -0.24 -2.97 -0.10 0.00 0.04 0.00 0.00 34.50 31.23 3dx8 s PRO 5 CO 0.27 -0.20 0.88 0.15 0.04 0.00 0.00 177.00 178.15 3dx8 s LYS 6 N -1.89 4.18 -0.04 4.56 1.02 0.18 -4.90 119.74 122.85 3dx8 s LYS 6 Ca 0.51 0.99 0.01 0.00 0.02 0.00 0.00 55.97 57.49 3dx8 s LYS 6 Cb -0.37 -2.31 0.02 0.00 -0.52 0.00 0.00 37.83 34.66 3dx8 s LYS 6 CO 0.48 0.05 -0.03 0.42 -0.92 0.00 0.00 175.35 175.36 3dx8 s ILE 7 N -2.07 0.41 -0.05 2.17 1.01 -1.26 -2.05 121.20 119.37 3dx8 s ILE 7 Ca 0.58 -0.04 0.02 0.00 0.00 0.00 0.00 60.65 61.22 3dx8 s ILE 7 Cb -0.10 -0.47 0.01 0.00 0.01 0.00 0.00 42.46 41.90 3dx8 s ILE 7 CO 0.15 0.21 -0.11 -1.10 0.00 0.00 0.00 174.94 174.08 3dx8 s GLN 8 N 1.06 1.42 -0.12 2.79 -0.21 -0.74 -5.00 119.66 118.86 3dx8 s GLN 8 Ca -0.09 -0.38 0.02 0.00 0.02 0.00 0.00 55.36 54.93 3dx8 s GLN 8 Cb -0.14 -1.23 -0.01 0.00 1.00 0.00 0.00 33.01 32.63 3dx8 s GLN 8 CO -0.01 0.07 -0.18 0.08 -2.12 0.00 0.00 175.29 173.13 3dx8 s VAL 9 N 0.47 2.55 0.12 1.09 1.01 -1.26 -1.07 120.40 123.31 3dx8 s VAL 9 Ca -0.10 -0.84 -0.26 0.00 0.00 0.00 0.00 61.98 60.79 3dx8 s VAL 9 Cb -0.13 -2.03 0.08 0.00 0.00 0.00 0.00 36.38 34.29 3dx8 s VAL 9 CO 0.02 0.54 1.04 -0.72 0.00 0.00 0.00 175.10 175.98 3dx8 s TYR 10 N 0.42 -0.10 0.15 5.22 -0.85 -0.79 -4.55 117.35 116.84 3dx8 s TYR 10 Ca -0.14 -0.17 0.03 0.00 -0.52 0.00 0.00 57.07 56.27 3dx8 s TYR 10 Cb -0.17 0.62 -0.04 0.00 0.38 0.00 0.00 41.96 42.76 3dx8 s TYR 10 CO 0.06 -0.71 0.25 -1.54 -1.52 0.00 0.00 175.55 172.10 3dx8 s SER 11 N -2.98 6.20 0.20 -0.18 1.04 -1.26 0.19 113.70 116.91 3dx8 s SER 11 Ca 0.13 0.12 -0.10 0.00 0.48 0.00 0.00 55.95 56.59 3dx8 s SER 11 Cb 0.00 -1.83 0.13 0.00 0.10 0.00 0.00 66.02 64.42 3dx8 s SER 11 CO 0.01 0.06 1.81 -0.09 0.98 0.00 0.00 173.24 176.01 3dx8 h ARG 12 N 2.23 1.01 -5.89 4.02 2.43 -1.52 -3.45 114.38 113.22 3dx8 h ARG 12 Ca -0.48 -0.13 -0.55 0.00 -0.81 0.00 0.00 59.98 58.01 3dx8 h ARG 12 Cb 1.19 -0.19 -0.14 0.00 -0.42 0.00 0.00 29.97 30.41 3dx8 h ARG 12 CO 0.68 0.77 -0.72 -1.01 -1.51 0.00 0.00 179.97 178.17 3dx8 s HIS 13 N -5.81 2.11 0.39 2.20 3.76 -1.26 -5.04 115.29 111.64 3dx8 s HIS 13 Ca -0.13 -0.48 -0.28 0.00 -0.15 0.00 0.00 55.06 54.02 3dx8 s HIS 13 Cb 0.14 -1.04 -0.11 0.00 1.11 0.00 0.00 32.58 32.69 3dx8 s HIS 13 CO 0.80 0.54 1.49 -2.14 -0.85 0.00 0.00 174.74 174.58 3dx8 s PRO 14 N -3.60 4.04 -0.17 8.40 0.02 -1.26 -4.88 135.00 137.55 3dx8 s PRO 14 Ca 0.29 2.58 -0.29 0.00 0.02 0.00 0.00 61.00 63.59 3dx8 s PRO 14 Cb -0.01 -2.93 -0.00 0.00 0.02 0.00 0.00 34.50 31.58 3dx8 s PRO 14 CO 0.13 -0.59 1.05 0.00 -0.33 0.00 0.00 177.00 177.26 3dx8 s ALA 15 N -1.13 3.58 -0.10 -1.55 0.00 -1.26 -5.02 121.76 116.27 3dx8 s ALA 15 Ca 0.54 0.29 0.02 0.00 0.00 0.00 0.00 51.96 52.80 3dx8 s ALA 15 Cb -0.47 -3.51 0.01 0.00 0.00 0.00 0.00 23.12 19.16 3dx8 s ALA 15 CO 0.63 -0.89 -0.14 -1.83 0.00 0.00 0.00 175.76 173.53 3dx8 s GLU 16 N 2.76 2.07 0.15 0.00 -1.05 -1.26 -5.11 118.70 116.25 3dx8 s GLU 16 Ca 0.47 -0.51 -0.34 0.00 -0.15 0.00 0.00 54.97 54.43 3dx8 s GLU 16 Cb -0.17 -1.77 -0.15 0.00 -0.44 0.00 0.00 34.13 31.60 3dx8 s GLU 16 CO 0.11 -0.06 1.46 0.09 0.95 0.00 0.00 175.26 177.82 3dx8 n ASN 17 N 4.18 2.52 0.00 0.83 3.02 -1.26 -1.11 115.26 123.44 3dx8 n ASN 17 Ca -0.19 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.46 3dx8 n ASN 17 Cb 0.51 -1.34 0.00 0.00 -0.61 0.00 0.00 39.78 38.34 3dx8 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dx8 n GLY 18 N 2.91 1.24 3.59 7.41 0.00 0.17 -4.98 105.19 115.54 3dx8 n GLY 18 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 3dx8 n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3dx8 s LYS 19 N -0.02 3.92 0.37 1.61 3.01 -0.27 -4.96 119.74 123.41 3dx8 s LYS 19 Ca 0.00 -0.36 -0.27 0.00 -1.01 0.00 0.00 55.97 54.34 3dx8 s LYS 19 Cb 0.00 -3.34 -0.11 0.00 -1.01 0.00 0.00 37.83 33.37 3dx8 s LYS 19 CO 0.00 0.09 1.26 0.45 0.51 0.00 0.00 175.35 177.66 3dx8 n SER 20 N 4.12 2.54 -1.37 2.83 2.88 -1.26 -4.11 113.62 119.25 3dx8 n SER 20 Ca -0.16 1.16 -0.02 0.00 -1.33 0.00 0.00 58.87 58.52 3dx8 n SER 20 Cb 0.52 -1.48 0.00 0.00 -0.75 0.00 0.00 64.21 62.51 3dx8 n SER 20 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 3dx8 n ASN 21 N 0.56 -0.39 -4.02 -3.46 2.85 0.15 -4.98 115.26 105.97 3dx8 n ASN 21 Ca 0.06 -1.34 -0.26 0.00 -0.11 0.00 0.00 54.58 52.93 3dx8 n ASN 21 Cb 0.37 0.67 -0.17 0.00 1.24 0.00 0.00 39.78 41.90 3dx8 n ASN 21 CO 0.00 0.00 0.00 -0.36 -2.11 0.00 0.00 177.26 174.79 3dx8 s PHE 22 N -6.51 1.59 -0.20 1.20 0.40 -1.26 -1.19 117.98 112.00 3dx8 s PHE 22 Ca 0.04 -0.65 -0.20 0.00 -0.60 0.00 0.00 56.93 55.52 3dx8 s PHE 22 Cb -0.01 -1.17 -0.03 0.00 0.51 0.00 0.00 43.02 42.32 3dx8 s PHE 22 CO 0.03 -0.34 0.60 -1.17 0.70 0.00 0.00 175.22 175.04 3dx8 s LEU 23 N 0.83 4.14 -0.07 -0.37 2.96 0.35 -1.16 118.68 125.36 3dx8 s LEU 23 Ca -0.11 0.79 0.00 0.00 -0.22 0.00 0.00 54.13 54.60 3dx8 s LEU 23 Cb -0.15 -2.85 -0.03 0.00 0.50 0.00 0.00 46.19 43.66 3dx8 s LEU 23 CO 0.02 -0.25 -0.05 0.20 -1.32 0.00 0.00 176.35 174.94 3dx8 s ASN 24 N 1.20 4.76 -0.18 3.68 0.01 0.13 -1.81 114.94 122.72 3dx8 s ASN 24 Ca 0.28 0.01 0.00 0.00 -0.71 0.00 0.00 52.86 52.44 3dx8 s ASN 24 Cb -0.16 -1.23 0.04 0.00 0.41 0.00 0.00 41.25 40.32 3dx8 s ASN 24 CO 0.10 0.36 -0.09 0.00 -1.51 0.00 0.00 177.10 175.96 3dx8 s TYR 26 N 1.48 3.05 -0.11 0.00 5.04 -0.23 -0.66 117.35 125.92 3dx8 s TYR 26 Ca 0.00 -0.54 0.01 0.00 -2.44 0.00 0.00 57.07 54.10 3dx8 s TYR 26 Cb -0.16 -2.20 -0.02 0.00 0.35 0.00 0.00 41.96 39.94 3dx8 s TYR 26 CO -0.08 -0.39 -0.13 0.14 -1.34 0.00 0.00 175.55 173.74 3dx8 s VAL 27 N 1.54 3.06 0.18 3.14 -7.23 -0.20 -1.79 120.40 119.09 3dx8 s VAL 27 Ca 0.06 -0.68 -0.14 0.00 -1.81 0.00 0.00 61.98 59.42 3dx8 s VAL 27 Cb -0.15 -2.26 0.01 0.00 0.56 0.00 0.00 36.38 34.54 3dx8 s VAL 27 CO 0.02 0.54 0.41 -0.94 -0.31 0.00 0.00 175.10 174.82 3dx8 s SER 28 N 0.10 -0.13 -0.28 4.85 1.04 -0.87 -0.54 113.70 117.86 3dx8 s SER 28 Ca -0.06 -0.63 0.00 0.00 0.48 0.00 0.00 55.95 55.74 3dx8 s SER 28 Cb -0.15 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.48 3dx8 s SER 28 CO 0.05 -0.97 0.00 0.61 0.98 0.00 0.00 173.24 173.91 3dx8 n GLY 29 N -0.28 0.59 3.82 7.32 0.00 -0.48 0.49 105.19 116.66 3dx8 n GLY 29 Ca -0.09 -0.58 -0.27 0.00 0.00 0.00 0.00 46.02 45.07 3dx8 n GLY 29 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3dx8 s PHE 30 N -2.03 3.22 -0.28 1.61 -0.12 -1.18 -4.33 117.98 114.87 3dx8 s PHE 30 Ca 0.00 0.03 -0.18 0.00 -0.05 0.00 0.00 56.93 56.73 3dx8 s PHE 30 Cb 0.00 -1.56 0.09 0.00 -0.63 0.00 0.00 43.02 40.92 3dx8 s PHE 30 CO 0.00 0.52 0.76 -1.58 -0.05 0.00 0.00 175.22 174.87 3dx8 s HIS 31 N -1.68 -0.91 0.52 3.49 2.46 -0.73 -0.53 115.29 117.90 3dx8 s HIS 31 Ca 0.31 1.88 -0.09 0.00 0.47 0.00 0.00 55.06 57.64 3dx8 s HIS 31 Cb -0.11 0.52 0.13 0.00 -0.13 0.00 0.00 32.58 33.00 3dx8 s HIS 31 CO 0.24 -0.45 0.46 -0.35 -2.47 0.00 0.00 174.74 172.17 3dx8 n PRO 32 N 3.90 -1.90 0.15 2.88 -0.04 -1.26 0.09 135.00 138.82 3dx8 n PRO 32 Ca -0.19 -0.74 0.11 0.00 -0.04 0.00 0.00 63.50 62.65 3dx8 n PRO 32 Cb 0.58 -0.69 0.07 0.00 -0.04 0.00 0.00 33.50 33.42 3dx8 n PRO 32 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 3dx8 h SER 33 N -1.73 0.00 -2.83 3.54 4.64 -1.99 -3.46 113.55 111.73 3dx8 h SER 33 Ca -0.17 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.62 3dx8 h SER 33 Cb 0.53 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.65 3dx8 h SER 33 CO 0.11 0.03 0.88 -1.81 -0.87 0.00 0.00 176.83 175.17 3dx8 s ASP 34 N -5.76 6.66 -0.10 4.97 1.01 -1.26 -4.98 116.67 117.21 3dx8 s ASP 34 Ca 0.03 2.47 -0.23 0.00 0.71 0.00 0.00 52.55 55.53 3dx8 s ASP 34 Cb 0.08 -2.58 0.05 0.00 1.01 0.00 0.00 42.92 41.48 3dx8 s ASP 34 CO 0.74 -0.80 0.56 -0.51 0.21 0.00 0.00 175.17 175.37 3dx8 s ILE 35 N 1.68 0.01 -0.17 0.77 2.07 -1.26 -4.60 121.20 119.70 3dx8 s ILE 35 Ca 0.69 -0.11 -0.00 0.00 -1.41 0.00 0.00 60.65 59.82 3dx8 s ILE 35 Cb -0.40 -0.84 0.00 0.00 0.13 0.00 0.00 42.46 41.35 3dx8 s ILE 35 CO 0.31 -0.06 -0.15 -0.70 -1.91 0.00 0.00 174.94 172.43 3dx8 s GLU 36 N -0.69 3.19 -0.09 3.50 2.12 -0.26 -5.00 118.70 121.48 3dx8 s GLU 36 Ca -0.08 -0.75 0.01 0.00 0.36 0.00 0.00 54.97 54.52 3dx8 s GLU 36 Cb -0.03 -2.68 0.02 0.00 0.26 0.00 0.00 34.13 31.71 3dx8 s GLU 36 CO 0.05 -0.07 -0.10 0.08 -0.54 0.00 0.00 175.26 174.68 3dx8 s VAL 37 N 1.03 1.11 -0.02 3.70 1.01 -1.26 -0.67 120.40 125.29 3dx8 s VAL 37 Ca -0.01 -0.40 0.05 0.00 0.00 0.00 0.00 61.98 61.61 3dx8 s VAL 37 Cb -0.15 -1.06 -0.03 0.00 0.00 0.00 0.00 36.38 35.15 3dx8 s VAL 37 CO -0.03 0.37 -0.17 -1.81 0.00 0.00 0.00 175.10 173.45 3dx8 s ASP 38 N 1.15 3.83 -0.14 3.32 1.01 -0.46 -4.99 116.67 120.39 3dx8 s ASP 38 Ca -0.05 -0.29 -0.13 0.00 0.71 0.00 0.00 52.55 52.79 3dx8 s ASP 38 Cb -0.14 -0.72 -0.05 0.00 1.01 0.00 0.00 42.92 43.02 3dx8 s ASP 38 CO -0.02 0.32 0.29 -0.76 0.21 0.00 0.00 175.17 175.21 3dx8 s LEU 39 N -0.88 4.27 -0.08 1.23 1.43 -1.26 -0.40 118.68 123.00 3dx8 s LEU 39 Ca 0.12 0.54 0.00 0.00 -1.03 0.00 0.00 54.13 53.76 3dx8 s LEU 39 Cb -0.10 -2.36 -0.03 0.00 0.03 0.00 0.00 46.19 43.72 3dx8 s LEU 39 CO 0.01 0.14 -0.07 -0.76 0.23 0.00 0.00 176.35 175.91 3dx8 s LEU 40 N 0.22 3.16 -0.27 1.79 1.43 0.23 -0.42 118.68 124.81 3dx8 s LEU 40 Ca 0.17 -0.04 0.02 0.00 -1.03 0.00 0.00 54.13 53.25 3dx8 s LEU 40 Cb -0.13 -1.69 0.06 0.00 0.03 0.00 0.00 46.19 44.45 3dx8 s LEU 40 CO 0.05 0.34 -0.08 -0.75 0.23 0.00 0.00 176.35 176.14 3dx8 s LYS 41 N -0.67 2.25 -1.43 1.70 2.20 0.24 -1.61 119.74 122.43 3dx8 s LYS 41 Ca 0.10 -1.35 -0.07 0.00 -0.36 0.00 0.00 55.97 54.29 3dx8 s LYS 41 Cb -0.11 -2.97 0.04 0.00 -1.51 0.00 0.00 37.83 33.28 3dx8 s LYS 41 CO 0.02 -0.60 0.80 0.09 -0.36 0.00 0.00 175.35 175.30 3dx8 n ASN 42 N 4.47 -2.72 0.00 1.43 3.02 -0.07 -2.17 115.26 119.23 3dx8 n ASN 42 Ca -0.13 -0.83 0.00 0.00 -0.03 0.00 0.00 54.58 53.59 3dx8 n ASN 42 Cb 0.42 -3.84 0.00 0.00 -0.61 0.00 0.00 39.78 35.75 3dx8 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dx8 n GLY 43 N -1.66 3.11 3.93 7.41 0.00 -1.26 -5.03 105.19 111.69 3dx8 n GLY 43 Ca -0.14 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.60 3dx8 n GLY 43 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3dx8 s GLU 44 N -0.35 3.48 -0.02 1.61 0.41 -0.92 -4.97 118.70 117.94 3dx8 s GLU 44 Ca 0.00 -0.46 -0.30 0.00 -0.41 0.00 0.00 54.97 53.80 3dx8 s GLU 44 Cb 0.00 -2.92 -0.04 0.00 -1.78 0.00 0.00 34.13 29.39 3dx8 s GLU 44 CO 0.00 0.48 1.15 0.50 -0.49 0.00 0.00 175.26 176.90 3dx8 s ARG 45 N -3.16 4.41 0.20 1.61 3.52 -1.26 -0.59 118.95 123.67 3dx8 s ARG 45 Ca 0.36 1.64 -0.30 0.00 -0.13 0.00 0.00 55.73 57.31 3dx8 s ARG 45 Cb -0.11 -3.48 -0.08 0.00 -1.56 0.00 0.00 34.95 29.71 3dx8 s ARG 45 CO 0.28 -0.33 1.01 0.42 -0.81 0.00 0.00 175.30 175.88 3dx8 s ILE 46 N 1.71 4.01 0.08 4.11 1.01 0.44 -4.89 121.20 127.67 3dx8 s ILE 46 Ca 0.55 1.86 -0.04 0.00 0.00 0.00 0.00 60.65 63.03 3dx8 s ILE 46 Cb -0.25 -4.19 -0.05 0.00 0.01 0.00 0.00 42.46 37.99 3dx8 s ILE 46 CO 0.24 0.38 0.30 -1.61 0.00 0.00 0.00 174.94 174.25 3dx8 s GLU 47 N -0.74 3.56 -1.42 2.79 2.02 -1.26 -4.34 118.70 119.31 3dx8 s GLU 47 Ca 0.45 -0.19 -0.05 0.00 0.02 0.00 0.00 54.97 55.20 3dx8 s GLU 47 Cb -0.27 -2.96 0.01 0.00 0.10 0.00 0.00 34.13 31.00 3dx8 s GLU 47 CO 0.34 0.55 0.69 1.63 0.02 0.00 0.00 175.26 178.49 3dx8 n LYS 48 N 0.41 -5.23 -2.02 1.61 4.01 -1.26 -4.98 118.16 110.69 3dx8 n LYS 48 Ca -0.05 0.84 -0.41 0.00 -0.51 0.00 0.00 58.31 58.17 3dx8 n LYS 48 Cb 0.52 -5.61 -0.02 0.00 -0.51 0.00 0.00 35.03 29.40 3dx8 n LYS 48 CO 0.00 0.00 0.00 0.08 -1.11 0.00 0.00 177.40 176.37 3dx8 s VAL 49 N -3.18 2.71 0.31 -0.18 1.01 -1.26 -4.94 120.40 114.88 3dx8 s VAL 49 Ca 0.34 0.58 0.07 0.00 0.00 0.00 0.00 61.98 62.97 3dx8 s VAL 49 Cb -0.15 -3.37 -0.02 0.00 0.00 0.00 0.00 36.38 32.84 3dx8 s VAL 49 CO 0.42 0.08 0.37 -1.61 0.00 0.00 0.00 175.10 174.36 3dx8 s GLU 50 N -0.05 3.03 0.05 2.72 2.02 -0.54 -4.92 118.70 121.00 3dx8 s GLU 50 Ca 0.61 -1.06 -0.00 0.00 0.02 0.00 0.00 54.97 54.53 3dx8 s GLU 50 Cb -0.42 -2.70 -0.03 0.00 0.10 0.00 0.00 34.13 31.08 3dx8 s GLU 50 CO 0.40 0.17 -0.03 -3.38 0.02 0.00 0.00 175.26 172.44 3dx8 s HIS 51 N -2.18 0.49 1.08 1.61 -3.43 -1.26 -0.42 115.29 111.18 3dx8 s HIS 51 Ca 0.41 -0.91 -0.12 0.00 -0.80 0.00 0.00 55.06 53.63 3dx8 s HIS 51 Cb -0.08 -0.35 0.23 0.00 -1.43 0.00 0.00 32.58 30.95 3dx8 s HIS 51 CO 0.29 -0.31 1.06 -1.54 -2.00 0.00 0.00 174.74 172.24 3dx8 s SER 52 N -2.53 1.79 0.29 7.38 1.04 0.22 -5.00 113.70 116.90 3dx8 s SER 52 Ca 0.01 1.47 -0.25 0.00 0.48 0.00 0.00 55.95 57.66 3dx8 s SER 52 Cb 0.03 -2.18 -0.09 0.00 0.10 0.00 0.00 66.02 63.87 3dx8 s SER 52 CO -0.07 -3.69 0.90 -1.81 0.98 0.00 0.00 173.24 169.55 3dx8 s ASP 53 N -2.88 7.31 0.12 7.02 1.01 -1.26 -4.76 116.67 123.22 3dx8 s ASP 53 Ca 0.67 1.76 -0.31 0.00 0.71 0.00 0.00 52.55 55.38 3dx8 s ASP 53 Cb -0.22 -2.55 -0.10 0.00 1.01 0.00 0.00 42.92 41.06 3dx8 s ASP 53 CO 0.61 -0.02 1.72 -0.22 0.21 0.00 0.00 175.17 177.47 3dx8 s LEU 54 N -1.95 4.38 0.33 1.23 2.96 -1.26 -4.91 118.68 119.45 3dx8 s LEU 54 Ca 0.48 2.65 0.04 0.00 -0.22 0.00 0.00 54.13 57.08 3dx8 s LEU 54 Cb -0.19 -3.57 -0.02 0.00 0.50 0.00 0.00 46.19 42.91 3dx8 s LEU 54 CO 0.24 -0.94 0.33 -0.55 -1.32 0.00 0.00 176.35 174.11 3dx8 s SER 55 N 2.24 1.38 0.11 3.68 0.15 -1.20 -5.05 113.70 115.01 3dx8 s SER 55 Ca 0.76 -1.66 -0.07 0.00 0.70 0.00 0.00 55.95 55.68 3dx8 s SER 55 Cb -0.44 0.58 -0.01 0.00 -1.71 0.00 0.00 66.02 64.44 3dx8 s SER 55 CO 0.34 -1.12 0.18 0.72 1.20 0.00 0.00 173.24 174.56 3dx8 s PHE 56 N -3.37 0.31 0.64 3.44 -0.12 -1.26 -1.37 117.98 116.24 3dx8 s PHE 56 Ca 0.38 -0.73 0.05 0.00 -0.05 0.00 0.00 56.93 56.57 3dx8 s PHE 56 Cb 0.02 -0.13 0.10 0.00 -0.63 0.00 0.00 43.02 42.39 3dx8 s PHE 56 CO 0.25 -0.57 0.88 -1.12 -0.05 0.00 0.00 175.22 174.60 3dx8 s SER 57 N -2.91 4.77 0.47 1.98 0.01 0.19 -4.93 113.70 113.28 3dx8 s SER 57 Ca 0.10 -0.61 0.14 0.00 1.31 0.00 0.00 55.95 56.89 3dx8 s SER 57 Cb 0.05 0.12 1.10 0.00 0.21 0.00 0.00 66.02 67.50 3dx8 s SER 57 CO -0.07 -1.56 2.05 0.11 0.41 0.00 0.00 173.24 174.18 3dx8 h LYS 58 N -0.13 0.27 -0.15 12.44 1.57 -2.03 0.96 116.57 129.50 3dx8 h LYS 58 Ca -0.33 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.43 3dx8 h LYS 58 Cb 1.28 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.53 3dx8 h LYS 58 CO 0.41 0.18 0.00 -0.40 -0.57 0.00 0.00 179.45 179.06 3dx8 n ASP 59 N -4.48 0.87 0.00 0.86 5.75 -1.26 -4.91 116.55 113.38 3dx8 n ASP 59 Ca 0.04 -1.91 0.00 0.00 -0.01 0.00 0.00 54.79 52.91 3dx8 n ASP 59 Cb 0.24 -0.10 0.00 0.00 -1.03 0.00 0.00 41.12 40.23 3dx8 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 3dx8 n TRP 60 N -0.06 0.00 -2.80 2.11 7.02 0.33 -5.01 117.44 119.03 3dx8 n TRP 60 Ca 0.07 0.00 -0.35 0.00 -1.02 0.00 0.00 57.50 56.21 3dx8 n TRP 60 Cb 0.15 0.00 -0.07 0.00 -2.42 0.00 0.00 31.31 28.97 3dx8 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 3dx8 s SER 61 N -3.38 7.09 0.44 -0.99 1.04 -1.26 -4.69 113.70 111.95 3dx8 s SER 61 Ca 0.00 1.76 -0.06 0.00 0.48 0.00 0.00 55.95 58.13 3dx8 s SER 61 Cb 0.00 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.52 3dx8 s SER 61 CO 0.00 -0.25 0.74 -0.36 0.98 0.00 0.00 173.24 174.36 3dx8 s PHE 62 N -1.94 3.54 -0.03 5.02 0.40 0.31 -0.63 117.98 124.64 3dx8 s PHE 62 Ca 0.57 0.80 -0.16 0.00 -0.60 0.00 0.00 56.93 57.54 3dx8 s PHE 62 Cb -0.13 -2.28 0.03 0.00 0.51 0.00 0.00 43.02 41.15 3dx8 s PHE 62 CO 0.18 -0.18 0.35 1.52 0.70 0.00 0.00 175.22 177.79 3dx8 s TYR 63 N -2.59 -0.25 -0.10 0.36 -0.85 -0.47 -1.38 117.35 112.07 3dx8 s TYR 63 Ca 0.47 0.41 -0.14 0.00 -0.52 0.00 0.00 57.07 57.29 3dx8 s TYR 63 Cb -0.10 0.13 0.03 0.00 0.38 0.00 0.00 41.96 42.40 3dx8 s TYR 63 CO 0.40 -0.40 0.37 -0.51 -1.52 0.00 0.00 175.55 173.89 3dx8 s LEU 64 N -1.22 0.61 -0.22 -3.49 1.43 0.30 -3.25 118.68 112.84 3dx8 s LEU 64 Ca -0.12 0.55 -0.03 0.00 -1.03 0.00 0.00 54.13 53.50 3dx8 s LEU 64 Cb -0.04 1.32 0.00 0.00 0.03 0.00 0.00 46.19 47.50 3dx8 s LEU 64 CO 0.05 -0.24 -0.07 -0.22 0.23 0.00 0.00 176.35 176.09 3dx8 s LEU 65 N -0.31 2.80 -0.11 1.79 2.96 -1.26 -1.03 118.68 123.51 3dx8 s LEU 65 Ca -0.04 -0.50 -0.06 0.00 -0.22 0.00 0.00 54.13 53.31 3dx8 s LEU 65 Cb -0.03 -1.68 -0.04 0.00 0.50 0.00 0.00 46.19 44.93 3dx8 s LEU 65 CO 0.02 -0.03 0.10 -0.31 -1.32 0.00 0.00 176.35 174.81 3dx8 s TYR 66 N 1.43 3.48 0.05 5.38 1.51 0.17 -0.61 117.35 128.76 3dx8 s TYR 66 Ca 0.05 0.44 -0.17 0.00 -1.01 0.00 0.00 57.07 56.37 3dx8 s TYR 66 Cb -0.14 -1.91 0.03 0.00 -0.11 0.00 0.00 41.96 39.83 3dx8 s TYR 66 CO -0.05 0.66 0.40 1.52 -1.11 0.00 0.00 175.55 176.97 3dx8 s TYR 67 N -0.96 -0.24 -0.12 2.71 -0.85 0.44 -0.01 117.35 118.32 3dx8 s TYR 67 Ca 0.14 0.19 -0.16 0.00 -0.52 0.00 0.00 57.07 56.72 3dx8 s TYR 67 Cb -0.12 0.20 0.04 0.00 0.38 0.00 0.00 41.96 42.47 3dx8 s TYR 67 CO 0.03 -0.57 0.41 -0.08 -1.52 0.00 0.00 175.55 173.83 3dx8 s THR 68 N -2.52 0.01 0.39 -3.49 -1.32 -0.75 -1.46 115.64 106.50 3dx8 s THR 68 Ca -0.05 -0.12 -0.27 0.00 -1.21 0.00 0.00 61.69 60.04 3dx8 s THR 68 Cb -0.01 -0.62 -0.10 0.00 -1.51 0.00 0.00 72.50 70.26 3dx8 s THR 68 CO -0.03 -0.06 1.41 -1.61 -2.21 0.00 0.00 174.62 172.12 3dx8 s GLU 69 N -0.25 4.02 0.11 7.08 2.02 -1.26 -0.50 118.70 129.92 3dx8 s GLU 69 Ca -0.04 2.41 -0.20 0.00 0.02 0.00 0.00 54.97 57.16 3dx8 s GLU 69 Cb -0.03 -2.87 0.05 0.00 0.10 0.00 0.00 34.13 31.37 3dx8 s GLU 69 CO 0.02 -0.54 0.50 -0.59 0.02 0.00 0.00 175.26 174.67 3dx8 s PHE 70 N -1.17 -0.38 -0.30 1.61 -0.00 -0.34 -4.82 117.98 112.58 3dx8 s PHE 70 Ca 0.55 0.22 0.03 0.00 -0.00 0.00 0.00 56.93 57.73 3dx8 s PHE 70 Cb -0.43 0.37 0.08 0.00 -0.00 0.00 0.00 43.02 43.04 3dx8 s PHE 70 CO 0.58 -0.72 -0.01 0.99 -0.00 0.00 0.00 175.22 176.06 3dx8 s THR 71 N -3.28 2.12 0.47 -4.49 2.01 -1.26 0.29 115.64 111.49 3dx8 s THR 71 Ca -0.01 -1.99 -0.23 0.00 0.31 0.00 0.00 61.69 59.78 3dx8 s THR 71 Cb 0.00 -2.44 -0.07 0.00 0.01 0.00 0.00 72.50 70.00 3dx8 s THR 71 CO -0.08 -0.38 1.24 -2.16 -0.69 0.00 0.00 174.62 172.54 3dx8 s PRO 72 N 1.04 3.64 0.35 4.92 0.04 -1.26 -4.73 135.00 139.00 3dx8 s PRO 72 Ca 0.03 1.96 0.03 0.00 0.04 0.00 0.00 61.00 63.06 3dx8 s PRO 72 Cb -0.19 -2.44 -0.04 0.00 0.04 0.00 0.00 34.50 31.87 3dx8 s PRO 72 CO -0.08 -0.70 0.11 0.95 0.04 0.00 0.00 177.00 177.32 3dx8 s THR 73 N -1.43 0.73 0.29 1.26 -4.23 -1.26 0.41 115.64 111.41 3dx8 s THR 73 Ca 0.64 -2.00 0.08 0.00 -1.18 0.00 0.00 61.69 59.23 3dx8 s THR 73 Cb -0.33 -2.55 0.02 0.00 1.34 0.00 0.00 72.50 70.97 3dx8 s THR 73 CO 0.41 0.00 1.67 -0.08 -0.54 0.00 0.00 174.62 176.08 3dx8 h GLU 74 N 2.03 0.17 0.06 3.99 4.22 -1.97 -3.34 114.58 119.74 3dx8 h GLU 74 Ca -0.37 -0.09 -0.37 0.00 0.08 0.00 0.00 59.36 58.60 3dx8 h GLU 74 Cb 1.26 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.47 3dx8 h GLU 74 CO 0.60 0.62 -2.19 0.36 -2.18 0.00 0.00 179.01 176.22 3dx8 n LYS 75 N -3.97 0.69 -1.80 1.92 2.85 -1.26 -4.92 118.16 111.68 3dx8 n LYS 75 Ca -0.02 0.24 -0.42 0.00 -1.05 0.00 0.00 58.31 57.06 3dx8 n LYS 75 Cb 0.52 -1.62 -0.03 0.00 -0.65 0.00 0.00 35.03 33.25 3dx8 n LYS 75 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 3dx8 s ASP 76 N -6.84 6.51 0.01 -5.58 1.01 -1.26 -4.99 116.67 105.53 3dx8 s ASP 76 Ca -0.29 2.59 -0.17 0.00 0.71 0.00 0.00 52.55 55.39 3dx8 s ASP 76 Cb 0.08 -2.55 -0.06 0.00 1.01 0.00 0.00 42.92 41.40 3dx8 s ASP 76 CO 0.67 -0.98 0.47 -1.61 0.21 0.00 0.00 175.17 173.93 3dx8 s GLU 77 N 3.45 4.05 0.11 8.23 2.02 -1.26 -4.72 118.70 130.58 3dx8 s GLU 77 Ca 0.80 0.52 0.10 0.00 0.02 0.00 0.00 54.97 56.41 3dx8 s GLU 77 Cb -0.42 -3.25 -0.04 0.00 0.10 0.00 0.00 34.13 30.53 3dx8 s GLU 77 CO 0.36 0.61 -0.25 0.71 0.02 0.00 0.00 175.26 176.71 3dx8 s TYR 78 N -0.89 2.15 0.22 1.61 1.51 -1.26 -0.89 117.35 119.80 3dx8 s TYR 78 Ca 0.26 -0.39 -0.17 0.00 -1.01 0.00 0.00 57.07 55.75 3dx8 s TYR 78 Cb -0.17 -1.19 0.02 0.00 -0.11 0.00 0.00 41.96 40.51 3dx8 s TYR 78 CO 0.15 0.27 0.55 0.00 -1.11 0.00 0.00 175.55 175.41 3dx8 s ALA 79 N -1.04 -0.89 -0.07 3.71 0.00 -0.63 0.56 121.76 123.40 3dx8 s ALA 79 Ca 0.11 -0.32 0.05 0.00 0.00 0.00 0.00 51.96 51.80 3dx8 s ALA 79 Cb -0.10 0.89 -0.01 0.00 0.00 0.00 0.00 23.12 23.89 3dx8 s ALA 79 CO 0.05 -0.85 -0.22 0.00 0.00 0.00 0.00 175.76 174.74 3dx8 s ARG 81 N -0.14 3.11 -0.09 0.00 3.52 0.47 -0.72 118.95 125.09 3dx8 s ARG 81 Ca -0.04 -0.77 0.04 0.00 -0.13 0.00 0.00 55.73 54.83 3dx8 s ARG 81 Cb -0.14 -2.71 -0.01 0.00 -1.56 0.00 0.00 34.95 30.53 3dx8 s ARG 81 CO 0.04 -0.21 -0.21 0.08 -0.81 0.00 0.00 175.30 174.19 3dx8 s VAL 82 N 1.35 2.38 -0.01 7.11 1.01 0.95 -1.35 120.40 131.83 3dx8 s VAL 82 Ca 0.05 -0.92 0.06 0.00 0.00 0.00 0.00 61.98 61.17 3dx8 s VAL 82 Cb -0.13 -1.92 -0.02 0.00 0.00 0.00 0.00 36.38 34.31 3dx8 s VAL 82 CO -0.10 0.56 -0.21 0.21 0.00 0.00 0.00 175.10 175.56 3dx8 s ASN 83 N 0.12 2.45 0.08 3.32 2.47 0.15 -0.45 114.94 123.08 3dx8 s ASN 83 Ca -0.10 -0.38 -0.06 0.00 0.42 0.00 0.00 52.86 52.73 3dx8 s ASN 83 Cb -0.16 -0.27 -0.01 0.00 -1.45 0.00 0.00 41.25 39.36 3dx8 s ASN 83 CO 0.06 0.25 0.12 -2.28 -3.72 0.00 0.00 177.10 171.54 3dx8 s HIS 84 N -0.50 0.29 0.56 0.43 5.65 -1.26 -1.11 115.29 119.35 3dx8 s HIS 84 Ca 0.08 -0.75 0.26 0.00 0.25 0.00 0.00 55.06 54.90 3dx8 s HIS 84 Cb -0.08 -0.17 1.50 0.00 -1.18 0.00 0.00 32.58 32.65 3dx8 s HIS 84 CO -0.01 -0.50 2.05 -0.24 -0.65 0.00 0.00 174.74 175.39 3dx8 h VAL 85 N 2.86 0.62 0.00 0.89 3.04 -1.95 -1.00 116.25 120.71 3dx8 h VAL 85 Ca -0.34 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.35 3dx8 h VAL 85 Cb 1.18 0.80 0.00 0.00 -2.01 0.00 0.00 31.29 31.26 3dx8 h VAL 85 CO 0.59 0.00 0.00 0.35 -1.01 0.00 0.00 177.57 177.50 3dx8 n THR 86 N -4.09 0.51 -4.11 3.17 -2.24 -1.26 -4.70 114.28 101.57 3dx8 n THR 86 Ca 0.05 0.09 -0.35 0.00 -2.27 0.00 0.00 64.05 61.57 3dx8 n THR 86 Cb 0.43 -0.76 -0.13 0.00 -2.10 0.00 0.00 70.33 67.77 3dx8 n THR 86 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 3dx8 s LEU 87 N -3.23 3.04 0.37 3.22 1.43 -0.38 -4.98 118.68 118.15 3dx8 s LEU 87 Ca 0.10 -0.29 0.16 0.00 -1.03 0.00 0.00 54.13 53.07 3dx8 s LEU 87 Cb 0.14 -1.76 0.71 0.00 0.03 0.00 0.00 46.19 45.31 3dx8 s LEU 87 CO 0.42 0.05 1.78 0.77 0.23 0.00 0.00 176.35 179.59 3dx8 h SER 88 N 7.60 0.00 -4.80 2.29 4.64 -1.84 -3.42 113.55 118.03 3dx8 h SER 88 Ca -0.37 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 60.72 3dx8 h SER 88 Cb 1.18 0.00 -0.22 0.00 -0.31 0.00 0.00 62.40 63.05 3dx8 h SER 88 CO 0.60 0.39 -0.72 -1.58 -0.87 0.00 0.00 176.83 174.65 3dx8 s GLN 89 N -3.86 0.42 0.25 4.77 0.74 -1.26 -5.13 119.66 115.59 3dx8 s GLN 89 Ca -0.01 -0.66 -0.31 0.00 0.05 0.00 0.00 55.36 54.43 3dx8 s GLN 89 Cb 0.13 -0.12 -0.13 0.00 1.10 0.00 0.00 33.01 33.98 3dx8 s GLN 89 CO 0.70 0.01 1.47 -2.30 -0.55 0.00 0.00 175.29 174.63 3dx8 n PRO 90 N 1.61 2.23 -3.37 1.67 -0.02 -1.26 -4.94 135.00 130.92 3dx8 n PRO 90 Ca -0.23 0.80 -0.38 0.00 -2.02 0.00 0.00 63.50 61.66 3dx8 n PRO 90 Cb 0.55 -2.50 -0.07 0.00 -0.02 0.00 0.00 33.50 31.46 3dx8 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3dx8 s LYS 91 N -0.33 4.16 -0.17 -0.52 2.20 0.40 -4.86 119.74 120.62 3dx8 s LYS 91 Ca 0.68 0.22 -0.06 0.00 -0.36 0.00 0.00 55.97 56.45 3dx8 s LYS 91 Cb -0.61 -3.55 -0.03 0.00 -1.51 0.00 0.00 37.83 32.13 3dx8 s LYS 91 CO 0.48 -0.08 0.01 0.42 -0.36 0.00 0.00 175.35 175.83 3dx8 s ILE 92 N 1.44 4.32 -0.12 5.43 1.01 -1.26 -0.04 121.20 131.98 3dx8 s ILE 92 Ca 0.19 -0.20 0.01 0.00 0.00 0.00 0.00 60.65 60.65 3dx8 s ILE 92 Cb -0.15 -2.93 0.02 0.00 0.01 0.00 0.00 42.46 39.41 3dx8 s ILE 92 CO 0.08 0.47 -0.15 -0.69 0.00 0.00 0.00 174.94 174.66 3dx8 s VAL 93 N 0.44 1.52 0.32 2.92 1.01 0.10 -4.99 120.40 121.72 3dx8 s VAL 93 Ca -0.00 -0.63 -0.23 0.00 0.00 0.00 0.00 61.98 61.12 3dx8 s VAL 93 Cb -0.13 -1.41 -0.10 0.00 0.00 0.00 0.00 36.38 34.74 3dx8 s VAL 93 CO 0.02 0.45 0.88 -0.54 0.00 0.00 0.00 175.10 175.90 3dx8 s LYS 94 N 1.19 4.40 -0.11 2.72 1.02 -1.26 -0.69 119.74 127.01 3dx8 s LYS 94 Ca -0.02 1.14 -0.30 0.00 0.02 0.00 0.00 55.97 56.81 3dx8 s LYS 94 Cb -0.14 -2.68 -0.03 0.00 -0.52 0.00 0.00 37.83 34.47 3dx8 s LYS 94 CO -0.05 0.24 1.30 -0.46 -0.92 0.00 0.00 175.35 175.46 3dx8 s TRP 95 N -1.73 2.85 -0.25 3.18 -0.00 0.19 -4.86 118.94 118.32 3dx8 s TRP 95 Ca 0.51 0.96 0.01 0.00 -0.00 0.00 0.00 56.10 57.58 3dx8 s TRP 95 Cb -0.16 -3.54 0.04 0.00 -0.00 0.00 0.00 33.47 29.82 3dx8 s TRP 95 CO 0.21 -1.88 -0.10 0.34 -0.00 0.00 0.00 176.95 175.52 3dx8 s ASP 96 N 1.97 4.28 0.32 5.86 -1.08 -1.26 -4.73 116.67 122.02 3dx8 s ASP 96 Ca 0.58 -1.15 0.20 0.00 -0.52 0.00 0.00 52.55 51.66 3dx8 s ASP 96 Cb -0.24 -1.59 1.10 0.00 -1.46 0.00 0.00 42.92 40.73 3dx8 s ASP 96 CO 0.19 -0.16 1.60 -2.11 0.52 0.00 0.00 175.17 175.21 3dx8 n ARG 97 N 4.54 0.13 -0.19 4.34 1.85 -1.26 -1.23 116.66 124.84 3dx8 n ARG 97 Ca -0.15 0.63 0.10 0.00 -1.00 0.00 0.00 57.85 57.42 3dx8 n ARG 97 Cb 0.45 -1.98 0.26 0.00 -1.05 0.00 0.00 32.46 30.13 3dx8 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3dx8 n ASP 98 N -2.23 2.58 0.00 2.89 8.00 -1.26 -4.85 116.55 121.68 3dx8 n ASP 98 Ca -0.01 -1.92 0.00 0.00 0.71 0.00 0.00 54.79 53.57 3dx8 n ASP 98 Cb 0.08 -0.25 0.00 0.00 -0.02 0.00 0.00 41.12 40.93 3dx8 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04