#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gxw n HIS 3 N 0.00 -0.13 0.00 7.33 -0.00 -1.26 -4.70 115.22 116.47 3gxw n HIS 3 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 3gxw n HIS 3 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 3gxw n HIS 3 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 3gxw n HIS 5 N 0.00 0.00 0.19 1.57 8.25 -1.26 -2.40 115.22 121.57 3gxw n HIS 5 Ca 0.00 0.00 0.04 0.00 -0.26 0.00 0.00 57.72 57.50 3gxw n HIS 5 Cb 0.00 0.00 0.37 0.00 1.12 0.00 0.00 29.99 31.48 3gxw n HIS 5 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3gxw h ARG 6 N 0.00 0.00 -0.56 -0.41 3.08 -2.02 -3.27 114.38 111.19 3gxw h ARG 6 Ca 0.00 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.99 3gxw h ARG 6 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.03 3gxw h ARG 6 CO 0.00 0.38 0.10 -0.24 -1.07 0.00 0.00 179.97 179.14 3gxw h VAL 7 N 0.00 1.24 0.00 2.04 3.04 -1.90 -2.77 116.25 117.91 3gxw h VAL 7 Ca -0.00 -0.92 0.00 0.00 -1.01 0.00 0.00 66.70 64.77 3gxw h VAL 7 Cb 0.73 0.70 0.00 0.00 -2.01 0.00 0.00 31.29 30.72 3gxw h VAL 7 CO 0.05 0.34 0.04 0.16 -1.01 0.00 0.00 177.57 177.15 3gxw h ILE 8 N 0.85 0.00 -0.02 3.17 -0.00 -1.87 0.16 117.51 119.80 3gxw h ILE 8 Ca 0.18 0.00 0.00 0.00 -0.00 0.00 0.00 64.86 65.04 3gxw h ILE 8 Cb 0.37 0.79 0.00 0.00 -0.00 0.00 0.00 36.82 37.98 3gxw h ILE 8 CO 0.01 0.00 -0.24 0.59 -0.00 0.00 0.00 178.15 178.51 3gxw n ASN 9 N -2.78 2.27 -4.75 2.16 5.03 -1.04 -4.93 115.26 111.22 3gxw n ASN 9 Ca -0.02 -1.64 -0.40 0.00 0.87 0.00 0.00 54.58 53.38 3gxw n ASN 9 Cb 0.09 0.22 -0.05 0.00 -1.02 0.00 0.00 39.78 39.03 3gxw n ASN 9 CO 0.00 0.00 0.00 -2.28 -1.83 0.00 0.00 177.26 173.15 3gxw s HIS 10 N -2.26 3.68 0.47 3.10 2.46 0.54 -4.93 115.29 118.36 3gxw s HIS 10 Ca 0.24 1.72 0.23 0.00 0.47 0.00 0.00 55.06 57.72 3gxw s HIS 10 Cb 0.19 -3.21 1.24 0.00 -0.13 0.00 0.00 32.58 30.68 3gxw s HIS 10 CO 0.44 -0.32 1.89 -1.35 -2.47 0.00 0.00 174.74 172.93 3gxw h PRO 11 N 4.35 0.22 -0.05 2.88 0.11 -1.92 -0.66 132.00 136.93 3gxw h PRO 11 Ca -0.45 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.64 3gxw h PRO 11 Cb 1.21 -0.05 0.00 0.00 0.11 0.00 0.00 31.00 32.27 3gxw h PRO 11 CO 0.69 0.15 0.00 0.66 -0.21 0.00 0.00 178.00 179.29 3gxw n TYR 12 N -4.42 0.05 -3.36 0.65 4.02 -1.26 -4.85 117.16 107.99 3gxw n TYR 12 Ca 0.17 -0.03 -0.38 0.00 -0.01 0.00 0.00 57.90 57.66 3gxw n TYR 12 Cb 0.75 0.00 -0.06 0.00 -0.02 0.00 0.00 39.34 40.01 3gxw n TYR 12 CO 0.00 0.00 0.00 -0.47 -1.01 0.00 0.00 176.86 175.38 3gxw s TYR 13 N -1.95 3.66 -0.00 -0.72 5.04 -0.26 -0.60 117.35 122.52 3gxw s TYR 13 Ca 0.37 1.03 0.02 0.00 -2.44 0.00 0.00 57.07 56.06 3gxw s TYR 13 Cb 0.19 -2.46 -0.01 0.00 0.35 0.00 0.00 41.96 40.04 3gxw s TYR 13 CO 0.31 0.43 -0.07 -0.06 -1.34 0.00 0.00 175.55 174.82 3gxw s PHE 14 N -0.38 0.65 0.00 4.97 0.08 -0.43 -4.90 117.98 117.96 3gxw s PHE 14 Ca 0.26 -0.15 -0.04 0.00 0.12 0.00 0.00 56.93 57.12 3gxw s PHE 14 Cb -0.17 -0.41 -0.17 0.00 -0.57 0.00 0.00 43.02 41.70 3gxw s PHE 14 CO 0.14 -0.01 2.78 -0.35 -0.10 0.00 0.00 175.22 177.67 3gxw n PRO 15 N 2.78 1.48 -3.76 0.24 -0.04 -1.26 -4.45 135.00 129.98 3gxw n PRO 15 Ca -0.14 -0.62 -0.21 0.00 -0.04 0.00 0.00 63.50 62.49 3gxw n PRO 15 Cb 0.57 -1.69 -0.03 0.00 -0.04 0.00 0.00 33.50 32.31 3gxw n PRO 15 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 3gxw s PHE 16 N 1.01 2.95 0.57 0.54 0.08 -1.26 -5.05 117.98 116.82 3gxw s PHE 16 Ca 0.42 -0.28 0.09 0.00 0.12 0.00 0.00 56.93 57.28 3gxw s PHE 16 Cb 0.20 -1.82 0.08 0.00 -0.57 0.00 0.00 43.02 40.91 3gxw s PHE 16 CO 0.00 0.16 0.74 0.54 -0.10 0.00 0.00 175.22 176.56 3gxw s ASN 17 N -4.02 5.07 0.15 1.36 2.20 -1.26 -4.35 114.94 114.09 3gxw s ASN 17 Ca 0.41 -0.88 -0.18 0.00 -0.94 0.00 0.00 52.86 51.28 3gxw s ASN 17 Cb -0.07 0.28 0.05 0.00 -2.00 0.00 0.00 41.25 39.51 3gxw s ASN 17 CO 0.27 -1.30 1.69 1.23 -2.94 0.00 0.00 177.10 176.05 3gxw h GLY 18 N 0.25 0.25 0.57 0.45 0.00 -2.00 -1.64 103.07 100.96 3gxw h GLY 18 Ca -0.31 0.09 0.07 0.00 0.00 0.00 0.00 47.33 47.18 3gxw h GLY 18 CO 0.43 -0.11 0.24 1.70 0.00 0.00 0.00 176.54 178.79 3gxw h LYS 19 N 0.02 0.43 -0.22 4.80 3.64 -2.00 -1.00 116.57 122.24 3gxw h LYS 19 Ca 0.16 -0.03 -0.10 0.00 -1.27 0.00 0.00 60.65 59.41 3gxw h LYS 19 Cb 0.23 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 31.94 3gxw h LYS 19 CO -0.32 0.29 -0.28 1.96 -2.27 0.00 0.00 179.45 178.83 3gxw h GLN 20 N 0.45 0.43 -0.38 1.90 4.20 -1.87 -1.73 115.11 118.10 3gxw h GLN 20 Ca 0.26 -0.17 -0.05 0.00 0.06 0.00 0.00 58.65 58.75 3gxw h GLN 20 Cb 0.24 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 27.98 3gxw h GLN 20 CO -0.22 0.67 0.05 0.00 -0.67 0.00 0.00 178.83 178.65 3gxw h ALA 21 N 1.33 0.51 -0.29 3.87 0.00 -0.54 -0.85 119.26 123.28 3gxw h ALA 21 Ca 0.05 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 3gxw h ALA 21 Cb 0.69 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 3gxw h ALA 21 CO 0.05 0.24 0.15 0.93 0.00 0.00 0.00 179.25 180.62 3gxw h GLU 22 N 0.48 0.41 -0.77 0.00 5.08 -0.93 -1.31 114.58 117.53 3gxw h GLU 22 Ca 0.11 -0.05 0.03 0.00 -1.00 0.00 0.00 59.36 58.45 3gxw h GLU 22 Cb 0.39 -0.08 -0.05 0.00 0.50 0.00 0.00 28.75 29.52 3gxw h GLU 22 CO 0.01 0.37 0.49 -0.44 -1.00 0.00 0.00 179.01 178.45 3gxw h ASP 23 N 0.34 0.82 -0.94 1.42 3.32 -1.21 -1.13 116.42 119.04 3gxw h ASP 23 Ca 0.10 -0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.16 3gxw h ASP 23 Cb 0.09 -0.18 -0.05 0.00 0.22 0.00 0.00 39.33 39.41 3gxw h ASP 23 CO -0.01 0.57 0.62 0.22 -1.72 0.00 0.00 179.24 178.91 3gxw h TYR 24 N 0.97 1.18 0.00 4.55 3.20 -0.76 -2.84 116.97 123.27 3gxw h TYR 24 Ca 0.31 0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.21 3gxw h TYR 24 Cb 0.00 -0.40 0.00 0.00 1.54 0.00 0.00 36.73 37.87 3gxw h TYR 24 CO -0.03 0.74 -0.24 1.28 -1.64 0.00 0.00 178.16 178.27 3gxw n LEU 25 N -4.40 0.31 -0.31 2.82 4.77 -0.53 -4.25 117.00 115.40 3gxw n LEU 25 Ca 0.11 0.30 0.06 0.00 -0.03 0.00 0.00 56.01 56.46 3gxw n LEU 25 Cb 0.02 -0.37 0.22 0.00 -2.33 0.00 0.00 43.42 40.96 3gxw n LEU 25 CO 0.37 0.03 1.15 0.03 -1.33 0.00 0.00 177.39 177.63 3gxw h ARG 26 N 0.00 0.75 -0.00 3.23 3.08 -0.97 -0.78 114.38 119.68 3gxw h ARG 26 Ca 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.00 3gxw h ARG 26 Cb 0.54 -0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.42 3gxw h ARG 26 CO 0.00 0.50 -0.26 -1.13 -1.07 0.00 0.00 179.97 178.01 3gxw n SER 27 N -4.76 0.44 -4.73 7.04 3.41 -1.26 -4.91 113.62 108.86 3gxw n SER 27 Ca 0.17 -0.24 -0.29 0.00 -0.26 0.00 0.00 58.87 58.25 3gxw n SER 27 Cb 0.38 -0.02 0.11 0.00 -0.26 0.00 0.00 64.21 64.42 3gxw n SER 27 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 3gxw s LYS 28 N -2.80 1.69 0.47 4.33 -0.14 -0.30 -5.07 119.74 117.92 3gxw s LYS 28 Ca 0.18 -0.09 -0.13 0.00 -1.36 0.00 0.00 55.97 54.57 3gxw s LYS 28 Cb 0.19 -1.97 -0.07 0.00 -1.68 0.00 0.00 37.83 34.30 3gxw s LYS 28 CO 0.58 -1.73 0.88 -1.21 -0.76 0.00 0.00 175.35 173.12 3gxw s GLU 29 N -5.59 3.82 0.27 1.68 2.02 -1.26 -4.98 118.70 114.66 3gxw s GLU 29 Ca 0.65 0.69 -0.30 0.00 0.02 0.00 0.00 54.97 56.02 3gxw s GLU 29 Cb -0.09 -2.26 -0.13 0.00 0.10 0.00 0.00 34.13 31.75 3gxw s GLU 29 CO 0.49 -0.19 1.31 0.54 0.02 0.00 0.00 175.26 177.43 3gxw n ARG 30 N -1.59 1.91 0.00 1.61 1.74 -1.26 -1.67 116.66 117.40 3gxw n ARG 30 Ca 0.04 0.68 0.00 0.00 -0.77 0.00 0.00 57.85 57.80 3gxw n ARG 30 Cb 0.54 -2.26 0.00 0.00 -1.02 0.00 0.00 32.46 29.72 3gxw n ARG 30 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3gxw n GLY 31 N 1.62 3.33 3.74 -0.13 0.00 0.28 -4.87 105.19 109.17 3gxw n GLY 31 Ca 0.10 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.75 3gxw n GLY 31 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3gxw s ASP 32 N -0.66 4.90 0.29 1.61 -1.08 -0.67 -4.52 116.67 116.54 3gxw s ASP 32 Ca 0.00 2.51 -0.12 0.00 -0.52 0.00 0.00 52.55 54.42 3gxw s ASP 32 Cb 0.00 -2.61 0.01 0.00 -1.46 0.00 0.00 42.92 38.86 3gxw s ASP 32 CO 0.00 -1.80 0.55 0.72 0.52 0.00 0.00 175.17 175.16 3gxw s PHE 33 N -1.49 0.40 0.05 -5.34 -0.12 -1.26 -1.91 117.98 108.31 3gxw s PHE 33 Ca 0.80 -0.79 -0.07 0.00 -0.05 0.00 0.00 56.93 56.82 3gxw s PHE 33 Cb -0.34 0.29 -0.01 0.00 -0.63 0.00 0.00 43.02 42.33 3gxw s PHE 33 CO 0.36 -1.13 0.13 0.14 -0.05 0.00 0.00 175.22 174.67 3gxw s VAL 34 N -3.59 0.14 -0.04 -2.49 -7.23 -0.75 -5.00 120.40 101.44 3gxw s VAL 34 Ca 0.22 -1.13 -0.00 0.00 -1.81 0.00 0.00 61.98 59.26 3gxw s VAL 34 Cb -0.02 -1.05 -0.04 0.00 0.56 0.00 0.00 36.38 35.84 3gxw s VAL 34 CO 0.11 -0.62 0.02 -0.63 -0.31 0.00 0.00 175.10 173.67 3gxw s ILE 35 N -2.98 4.38 0.26 -0.62 -1.09 0.23 -1.75 121.20 119.63 3gxw s ILE 35 Ca -0.02 -0.41 -0.11 0.00 -2.23 0.00 0.00 60.65 57.89 3gxw s ILE 35 Cb 0.01 -2.92 -0.00 0.00 -1.58 0.00 0.00 42.46 37.96 3gxw s ILE 35 CO -0.06 0.46 0.46 0.00 -1.23 0.00 0.00 174.94 174.57 3gxw s ARG 36 N -1.34 1.60 0.92 2.79 1.70 0.22 -1.32 118.95 123.53 3gxw s ARG 36 Ca 0.18 -1.36 -0.11 0.00 -0.47 0.00 0.00 55.73 53.97 3gxw s ARG 36 Cb -0.12 0.46 0.14 0.00 -0.57 0.00 0.00 34.95 34.87 3gxw s ARG 36 CO 0.08 -0.66 1.09 -0.65 -1.08 0.00 0.00 175.30 174.08 3gxw s GLN 37 N -3.83 1.06 -0.12 3.89 -1.52 -1.26 -0.61 119.66 117.27 3gxw s GLN 37 Ca 0.24 0.92 -0.08 0.00 -1.95 0.00 0.00 55.36 54.50 3gxw s GLN 37 Cb -0.00 -1.78 0.04 0.00 -0.22 0.00 0.00 33.01 31.05 3gxw s GLN 37 CO 0.11 -2.41 0.30 0.45 -0.25 0.00 0.00 175.29 173.50 3gxw s SER 38 N -3.25 -0.34 0.00 5.90 0.15 -1.25 -4.38 113.70 110.53 3gxw s SER 38 Ca 0.64 0.64 0.09 0.00 0.70 0.00 0.00 55.95 58.02 3gxw s SER 38 Cb -0.19 0.56 0.54 0.00 -1.71 0.00 0.00 66.02 65.21 3gxw s SER 38 CO 0.58 -0.16 0.97 -1.54 1.20 0.00 0.00 173.24 174.29 3gxw n SER 39 N 3.87 0.00 0.28 5.45 3.41 -1.26 -2.89 113.62 122.49 3gxw n SER 39 Ca -0.21 -0.62 0.18 0.00 -0.26 0.00 0.00 58.87 57.95 3gxw n SER 39 Cb 0.55 0.00 0.74 0.00 -0.26 0.00 0.00 64.21 65.24 3gxw n SER 39 CO 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 175.04 174.91 3gxw h ARG 40 N 0.00 0.00 0.00 4.33 2.47 -1.95 -3.48 114.38 115.75 3gxw h ARG 40 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 3gxw h ARG 40 Cb 0.00 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.32 3gxw h ARG 40 CO 0.00 0.01 0.00 0.41 0.56 0.00 0.00 179.97 180.95 3gxw n GLY 41 N -0.09 1.13 0.22 0.04 0.00 -1.14 -4.91 105.19 100.43 3gxw n GLY 41 Ca 0.00 -1.33 0.06 0.00 0.00 0.00 0.00 46.02 44.75 3gxw n GLY 41 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3gxw h ASP 42 N 0.00 0.00 -0.70 1.61 3.32 -1.93 -2.65 116.42 116.08 3gxw h ASP 42 Ca 0.00 0.00 -0.37 0.00 0.02 0.00 0.00 57.03 56.68 3gxw h ASP 42 Cb 0.00 0.00 -0.22 0.00 0.22 0.00 0.00 39.33 39.33 3gxw h ASP 42 CO 0.00 0.25 0.29 -0.90 -1.72 0.00 0.00 179.24 177.16 3gxw n ASP 43 N -4.07 3.34 -4.33 6.45 5.68 -1.26 -4.96 116.55 117.41 3gxw n ASP 43 Ca -0.02 -3.71 -0.27 0.00 -0.50 0.00 0.00 54.79 50.29 3gxw n ASP 43 Cb 0.32 -0.74 -0.13 0.00 -1.14 0.00 0.00 41.12 39.42 3gxw n ASP 43 CO 0.00 0.00 0.00 -1.00 -1.33 0.00 0.00 177.20 174.87 3gxw s HIS 44 N -3.31 2.07 0.29 2.11 3.76 -1.00 -0.28 115.29 118.93 3gxw s HIS 44 Ca 0.52 -0.40 0.04 0.00 -0.15 0.00 0.00 55.06 55.07 3gxw s HIS 44 Cb 0.45 -1.17 -0.04 0.00 1.11 0.00 0.00 32.58 32.93 3gxw s HIS 44 CO 0.05 0.21 0.19 -0.51 -0.85 0.00 0.00 174.74 173.84 3gxw s LEU 45 N -1.69 1.57 -0.00 0.89 1.43 0.13 -3.88 118.68 117.12 3gxw s LEU 45 Ca 0.10 -1.59 -0.04 0.00 -1.03 0.00 0.00 54.13 51.58 3gxw s LEU 45 Cb -0.10 0.36 -0.00 0.00 0.03 0.00 0.00 46.19 46.48 3gxw s LEU 45 CO 0.04 -0.94 0.07 0.00 0.23 0.00 0.00 176.35 175.75 3gxw s ALA 46 N -3.69 -0.14 -0.17 4.21 0.00 0.22 -1.05 121.76 121.14 3gxw s ALA 46 Ca 0.38 -0.19 -0.03 0.00 0.00 0.00 0.00 51.96 52.12 3gxw s ALA 46 Cb 0.05 0.06 -0.02 0.00 0.00 0.00 0.00 23.12 23.20 3gxw s ALA 46 CO 0.20 -0.15 -0.05 0.42 0.00 0.00 0.00 175.76 176.18 3gxw s ILE 47 N -1.03 3.65 -0.17 0.00 1.01 0.70 -0.61 121.20 124.76 3gxw s ILE 47 Ca -0.11 -0.43 -0.00 0.00 0.00 0.00 0.00 60.65 60.11 3gxw s ILE 47 Cb -0.07 -2.61 0.00 0.00 0.01 0.00 0.00 42.46 39.80 3gxw s ILE 47 CO 0.00 0.48 -0.15 -0.89 0.00 0.00 0.00 174.94 174.38 3gxw s THR 48 N 0.66 2.63 0.08 2.92 2.01 -0.72 0.30 115.64 123.52 3gxw s THR 48 Ca -0.03 -0.77 0.02 0.00 0.31 0.00 0.00 61.69 61.22 3gxw s THR 48 Cb -0.15 -2.12 -0.03 0.00 0.01 0.00 0.00 72.50 70.21 3gxw s THR 48 CO 0.02 0.51 -0.07 -1.66 -0.69 0.00 0.00 174.62 172.73 3gxw s TRP 49 N 0.97 0.82 -0.35 4.92 1.48 -0.33 -1.82 118.94 124.64 3gxw s TRP 49 Ca -0.02 -0.74 -0.21 0.00 -1.06 0.00 0.00 56.10 54.07 3gxw s TRP 49 Cb -0.15 -0.48 0.00 0.00 -1.16 0.00 0.00 33.47 31.68 3gxw s TRP 49 CO -0.03 -0.12 0.65 0.21 -4.06 0.00 0.00 176.95 173.61 3gxw s LYS 50 N -2.92 3.73 -0.07 3.25 2.20 -0.80 -0.70 119.74 124.43 3gxw s LYS 50 Ca 0.03 0.13 -0.05 0.00 -0.36 0.00 0.00 55.97 55.73 3gxw s LYS 50 Cb -0.01 -3.79 -0.27 0.00 -1.51 0.00 0.00 37.83 32.24 3gxw s LYS 50 CO -0.03 -0.71 0.58 1.25 -0.36 0.00 0.00 175.35 176.09 3gxw h LEU 51 N 9.37 0.42 0.00 5.43 5.85 -1.30 0.81 115.31 135.89 3gxw h LEU 51 Ca -0.26 -0.75 -0.03 0.00 0.84 0.00 0.00 57.88 57.67 3gxw h LEU 51 Cb 1.11 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 42.01 3gxw h LEU 51 CO 0.84 1.66 0.18 0.47 -0.34 0.00 0.00 178.44 181.24 3gxw n ASP 52 N -3.46 -1.63 -4.69 1.25 8.00 -0.93 -4.78 116.55 110.33 3gxw n ASP 52 Ca -0.25 -2.17 -0.44 0.00 0.71 0.00 0.00 54.79 52.64 3gxw n ASP 52 Cb 1.06 2.73 -0.04 0.00 -0.02 0.00 0.00 41.12 44.85 3gxw n ASP 52 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 3gxw n LYS 53 N -0.39 2.59 -3.70 -1.24 4.81 -1.26 -1.30 118.16 117.66 3gxw n LYS 53 Ca -0.06 0.94 -0.28 0.00 -0.87 0.00 0.00 58.31 58.04 3gxw n LYS 53 Cb 0.43 -2.80 -0.02 0.00 0.02 0.00 0.00 35.03 32.66 3gxw n LYS 53 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 3gxw n ASP 54 N 5.30 -3.36 -3.71 3.14 2.03 -1.26 -4.93 116.55 113.76 3gxw n ASP 54 Ca 0.18 -0.61 -0.27 0.00 0.52 0.00 0.00 54.79 54.61 3gxw n ASP 54 Cb 0.34 -2.78 -0.17 0.00 -0.72 0.00 0.00 41.12 37.80 3gxw n ASP 54 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 3gxw s LEU 55 N -6.74 1.03 0.23 -2.67 2.96 -0.42 -5.11 118.68 107.95 3gxw s LEU 55 Ca 0.53 -0.78 0.10 0.00 -0.22 0.00 0.00 54.13 53.77 3gxw s LEU 55 Cb -0.29 -0.53 -0.05 0.00 0.50 0.00 0.00 46.19 45.82 3gxw s LEU 55 CO 0.65 -0.31 -0.19 -0.36 -1.32 0.00 0.00 176.35 174.82 3gxw s PHE 56 N 1.91 2.07 0.03 5.38 0.08 -1.26 -0.78 117.98 125.41 3gxw s PHE 56 Ca -0.00 -0.42 0.08 0.00 0.12 0.00 0.00 56.93 56.71 3gxw s PHE 56 Cb -0.17 -0.96 -0.02 0.00 -0.57 0.00 0.00 43.02 41.30 3gxw s PHE 56 CO -0.08 0.53 -0.23 -0.65 -0.10 0.00 0.00 175.22 174.69 3gxw s GLN 57 N -3.27 1.60 -0.18 0.44 -1.52 0.12 -4.88 119.66 111.96 3gxw s GLN 57 Ca 0.24 -0.96 0.01 0.00 -1.95 0.00 0.00 55.36 52.70 3gxw s GLN 57 Cb -0.05 -1.69 0.03 0.00 -0.22 0.00 0.00 33.01 31.09 3gxw s GLN 57 CO 0.11 0.44 -0.12 -1.01 -0.25 0.00 0.00 175.29 174.46 3gxw s HIS 58 N -0.74 2.30 -0.09 0.91 3.76 -1.26 -1.18 115.29 118.99 3gxw s HIS 58 Ca 0.09 -1.43 0.01 0.00 -0.15 0.00 0.00 55.06 53.58 3gxw s HIS 58 Cb -0.09 -1.61 -0.02 0.00 1.11 0.00 0.00 32.58 31.96 3gxw s HIS 58 CO 0.01 -0.71 -0.10 0.08 -0.85 0.00 0.00 174.74 173.17 3gxw s VAL 59 N 1.44 3.37 0.30 -0.90 1.01 0.15 -4.93 120.40 120.83 3gxw s VAL 59 Ca 0.01 -0.58 -0.24 0.00 0.00 0.00 0.00 61.98 61.17 3gxw s VAL 59 Cb -0.15 -2.39 -0.10 0.00 0.00 0.00 0.00 36.38 33.75 3gxw s VAL 59 CO -0.09 0.56 0.88 -0.62 0.00 0.00 0.00 175.10 175.83 3gxw s ASP 60 N -0.30 7.23 -0.04 3.32 2.15 -1.26 -0.21 116.67 127.55 3gxw s ASP 60 Ca 0.03 1.71 0.03 0.00 0.43 0.00 0.00 52.55 54.75 3gxw s ASP 60 Cb -0.13 -2.53 0.01 0.00 -0.30 0.00 0.00 42.92 39.97 3gxw s ASP 60 CO 0.03 -0.06 -0.12 -0.63 -0.17 0.00 0.00 175.17 174.22 3gxw s ILE 61 N -1.64 1.03 -0.02 4.11 1.01 -0.22 -4.41 121.20 121.06 3gxw s ILE 61 Ca 0.49 -0.46 0.02 0.00 0.00 0.00 0.00 60.65 60.70 3gxw s ILE 61 Cb -0.17 -0.92 0.01 0.00 0.01 0.00 0.00 42.46 41.38 3gxw s ILE 61 CO 0.22 0.32 -0.07 -1.58 0.00 0.00 0.00 174.94 173.83 3gxw s GLN 62 N 0.36 0.76 -0.05 2.79 0.74 -0.65 -0.70 119.66 122.91 3gxw s GLN 62 Ca -0.08 -0.21 -0.06 0.00 0.05 0.00 0.00 55.36 55.07 3gxw s GLN 62 Cb -0.12 -0.74 -0.04 0.00 1.10 0.00 0.00 33.01 33.21 3gxw s GLN 62 CO 0.02 0.06 0.19 -2.00 -0.55 0.00 0.00 175.29 173.01 3gxw s GLU 63 N 0.31 3.49 0.00 1.67 2.12 0.62 0.01 118.70 126.93 3gxw s GLU 63 Ca -0.04 -0.15 0.00 0.00 0.36 0.00 0.00 54.97 55.13 3gxw s GLU 63 Cb -0.09 -3.14 0.00 0.00 0.26 0.00 0.00 34.13 31.17 3gxw s GLU 63 CO 0.00 0.71 0.00 -1.91 -0.54 0.00 0.00 175.26 173.53 3gxw n GLU 65 N 1.46 0.00 -2.79 4.30 4.07 -1.26 -4.88 120.64 121.53 3gxw n GLU 65 Ca -0.15 0.00 -0.09 0.00 -0.06 0.00 0.00 57.16 56.86 3gxw n GLU 65 Cb 0.54 0.00 0.04 0.00 -0.06 0.00 0.00 31.44 31.95 3gxw n GLU 65 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70 3gxw n LYS 66 N -2.34 -3.07 0.00 5.31 4.76 -1.26 -4.52 118.16 117.05 3gxw n LYS 66 Ca 0.00 0.35 0.00 0.00 -2.87 0.00 0.00 58.31 55.79 3gxw n LYS 66 Cb 0.00 -3.91 0.00 0.00 -1.84 0.00 0.00 35.03 29.28 3gxw n LYS 66 CO 0.00 0.00 0.00 -1.91 -1.37 0.00 0.00 177.40 174.12 3gxw n GLU 67 N -2.34 0.00 -0.97 1.97 2.13 -1.26 -5.15 120.64 115.02 3gxw n GLU 67 Ca -0.05 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.77 3gxw n GLU 67 Cb 0.55 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.26 3gxw n GLU 67 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3gxw n GLY 73 N 0.00 0.00 3.31 8.31 0.00 -1.26 -5.30 105.19 110.25 3gxw n GLY 73 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 3gxw n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gxw s LYS 74 N -3.98 1.50 0.20 1.61 1.02 -1.26 -4.80 119.74 114.03 3gxw s LYS 74 Ca 0.00 -1.84 0.09 0.00 0.02 0.00 0.00 55.97 54.25 3gxw s LYS 74 Cb 0.00 -0.06 -0.05 0.00 -0.52 0.00 0.00 37.83 37.21 3gxw s LYS 74 CO 0.00 -0.41 -0.18 0.54 -0.92 0.00 0.00 175.35 174.37 3gxw s VAL 75 N -3.72 1.99 -0.12 3.17 0.11 -1.26 -4.67 120.40 115.90 3gxw s VAL 75 Ca 0.37 -2.12 -0.03 0.00 -2.93 0.00 0.00 61.98 57.26 3gxw s VAL 75 Cb 0.06 -2.03 -0.03 0.00 -1.53 0.00 0.00 36.38 32.85 3gxw s VAL 75 CO 0.16 -0.40 -0.01 -0.76 -3.33 0.00 0.00 175.10 170.76 3gxw s LEU 76 N -3.04 3.45 -0.15 2.54 1.43 0.94 -4.17 118.68 119.68 3gxw s LEU 76 Ca 0.21 0.02 0.00 0.00 -1.03 0.00 0.00 54.13 53.34 3gxw s LEU 76 Cb -0.04 -1.81 -0.00 0.00 0.03 0.00 0.00 46.19 44.36 3gxw s LEU 76 CO 0.09 0.27 -0.15 -0.69 0.23 0.00 0.00 176.35 176.10 3gxw s VAL 77 N -0.24 2.71 -0.04 -1.59 1.01 0.10 0.99 120.40 123.34 3gxw s VAL 77 Ca 0.05 -0.76 -0.00 0.00 0.00 0.00 0.00 61.98 61.27 3gxw s VAL 77 Cb -0.12 -2.14 0.03 0.00 0.00 0.00 0.00 36.38 34.14 3gxw s VAL 77 CO 0.02 0.52 0.00 -0.69 0.00 0.00 0.00 175.10 174.95 3gxw s VAL 78 N 0.69 0.23 -1.45 2.92 1.01 -0.32 -1.63 120.40 121.84 3gxw s VAL 78 Ca -0.07 0.10 -0.12 0.00 0.00 0.00 0.00 61.98 61.89 3gxw s VAL 78 Cb -0.16 -0.34 0.08 0.00 0.00 0.00 0.00 36.38 35.97 3gxw s VAL 78 CO 0.02 0.18 0.71 -0.62 0.00 0.00 0.00 175.10 175.38 3gxw n GLU 79 N 4.41 -4.19 0.00 2.72 -0.58 -1.26 -0.94 120.64 120.80 3gxw n GLU 79 Ca -0.21 0.54 0.00 0.00 -0.42 0.00 0.00 57.16 57.07 3gxw n GLU 79 Cb 0.50 -5.33 0.00 0.00 -0.57 0.00 0.00 31.44 26.05 3gxw n GLU 79 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3gxw n GLY 80 N -1.40 2.84 3.85 0.62 0.00 -1.26 -5.01 105.19 104.82 3gxw n GLY 80 Ca 0.01 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.67 3gxw n GLY 80 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3gxw s GLN 81 N -0.07 3.85 -0.14 1.61 -1.52 -0.12 -5.07 119.66 118.22 3gxw s GLN 81 Ca 0.00 0.31 -0.13 0.00 -1.95 0.00 0.00 55.36 53.59 3gxw s GLN 81 Cb 0.00 -3.07 -0.05 0.00 -0.22 0.00 0.00 33.01 29.67 3gxw s GLN 81 CO 0.00 0.60 0.29 1.03 -0.25 0.00 0.00 175.29 176.96 3gxw s ARG 82 N -1.60 4.13 0.01 2.91 0.52 -1.26 -1.18 118.95 122.49 3gxw s ARG 82 Ca 0.30 0.11 0.07 0.00 -0.52 0.00 0.00 55.73 55.70 3gxw s ARG 82 Cb -0.15 -3.38 -0.02 0.00 0.52 0.00 0.00 34.95 31.92 3gxw s ARG 82 CO 0.16 0.35 -0.22 0.71 0.02 0.00 0.00 175.30 176.33 3gxw s TYR 83 N 0.12 1.92 -0.20 -0.53 2.02 0.28 -4.94 117.35 116.02 3gxw s TYR 83 Ca 0.17 -0.37 0.21 0.00 -0.37 0.00 0.00 57.07 56.71 3gxw s TYR 83 Cb -0.13 -1.19 -0.04 0.00 -0.40 0.00 0.00 41.96 40.19 3gxw s TYR 83 CO 0.05 0.03 0.98 0.45 -1.57 0.00 0.00 175.55 175.49 3gxw h HIS 84 N 5.26 0.00 -3.75 2.71 3.86 -1.90 0.27 115.15 121.59 3gxw h HIS 84 Ca -0.41 0.00 -0.21 0.00 -1.16 0.00 0.00 60.37 58.59 3gxw h HIS 84 Cb 1.15 0.00 -0.26 0.00 1.06 0.00 0.00 27.41 29.35 3gxw h HIS 84 CO 0.44 0.19 -0.70 0.34 0.86 0.00 0.00 177.93 179.07 3gxw s ASP 85 N -5.51 0.04 0.29 2.45 2.15 -1.26 -2.78 116.67 112.05 3gxw s ASP 85 Ca -0.01 -0.10 0.02 0.00 0.43 0.00 0.00 52.55 52.89 3gxw s ASP 85 Cb 0.09 0.05 0.57 0.00 -0.30 0.00 0.00 42.92 43.33 3gxw s ASP 85 CO 0.80 -0.08 1.86 0.25 -0.17 0.00 0.00 175.17 177.83 3gxw h LEU 86 N 5.73 0.90 -1.70 -1.34 5.85 -1.97 -2.25 115.31 120.54 3gxw h LEU 86 Ca -0.26 0.03 0.16 0.00 0.84 0.00 0.00 57.88 58.65 3gxw h LEU 86 Cb 1.21 -0.15 -0.04 0.00 0.37 0.00 0.00 40.66 42.04 3gxw h LEU 86 CO 0.48 0.51 0.48 0.44 -0.34 0.00 0.00 178.44 180.01 3gxw h ASP 87 N 0.99 0.28 -0.46 1.25 3.32 -1.99 0.12 116.42 119.92 3gxw h ASP 87 Ca 0.46 0.02 -0.06 0.00 0.02 0.00 0.00 57.03 57.46 3gxw h ASP 87 Cb 0.41 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.90 3gxw h ASP 87 CO -0.22 0.14 0.08 1.56 -1.72 0.00 0.00 179.24 179.08 3gxw h GLN 88 N 0.30 0.83 -0.43 3.56 4.20 -1.84 -0.78 115.11 120.96 3gxw h GLN 88 Ca 0.35 -0.19 -0.08 0.00 0.06 0.00 0.00 58.65 58.78 3gxw h GLN 88 Cb 0.94 -0.11 -0.01 0.00 0.30 0.00 0.00 27.48 28.59 3gxw h GLN 88 CO -0.09 0.78 -0.05 0.82 -0.67 0.00 0.00 178.83 179.62 3gxw h ILE 89 N 0.79 1.27 -0.70 2.54 2.04 -1.09 -1.18 117.51 121.18 3gxw h ILE 89 Ca 0.17 -1.12 0.02 0.00 1.00 0.00 0.00 64.86 64.92 3gxw h ILE 89 Cb 0.36 1.13 -0.04 0.00 -0.74 0.00 0.00 36.82 37.54 3gxw h ILE 89 CO 0.01 0.38 0.46 0.40 0.00 0.00 0.00 178.15 179.39 3gxw h ILE 90 N 0.62 1.15 -0.41 -0.67 1.08 -0.95 -1.71 117.51 116.62 3gxw h ILE 90 Ca 0.11 -0.31 0.02 0.00 -0.39 0.00 0.00 64.86 64.29 3gxw h ILE 90 Cb 0.56 0.15 -0.03 0.00 -3.07 0.00 0.00 36.82 34.44 3gxw h ILE 90 CO 0.03 0.17 0.23 0.58 -0.69 0.00 0.00 178.15 178.47 3gxw h VAL 91 N 0.91 1.03 -0.34 1.67 2.07 -0.84 -1.06 116.25 119.68 3gxw h VAL 91 Ca 0.27 -0.16 0.06 0.00 0.82 0.00 0.00 66.70 67.68 3gxw h VAL 91 Cb -0.06 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 30.18 3gxw h VAL 91 CO -0.08 0.09 0.02 -0.33 0.02 0.00 0.00 177.57 177.29 3gxw h GLU 92 N 0.47 0.12 0.00 1.57 4.39 -0.48 0.16 114.58 120.80 3gxw h GLU 92 Ca 0.16 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.86 3gxw h GLU 92 Cb 0.02 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 3gxw h GLU 92 CO -0.08 0.08 0.00 1.88 -1.16 0.00 0.00 179.01 179.72 3gxw h TYR 93 N 0.12 0.00 0.04 4.33 -1.99 -1.11 -1.97 116.97 116.39 3gxw h TYR 93 Ca 0.17 0.00 -0.23 0.00 2.00 0.00 0.00 58.73 60.67 3gxw h TYR 93 Cb 0.22 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 38.94 3gxw h TYR 93 CO -0.23 0.00 -1.02 -0.07 -0.00 0.00 0.00 178.16 176.84 3gxw h LEU 94 N 0.00 0.34 -0.89 3.88 3.38 -0.68 -1.78 115.31 119.56 3gxw h LEU 94 Ca 0.00 -0.31 -0.05 0.00 0.09 0.00 0.00 57.88 57.61 3gxw h LEU 94 Cb 0.81 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.42 3gxw h LEU 94 CO 0.00 1.17 0.28 1.56 0.09 0.00 0.00 178.44 181.53 3gxw h GLN 95 N 0.11 1.09 -0.57 1.13 1.08 -0.63 0.73 115.11 118.06 3gxw h GLN 95 Ca -0.08 -0.20 -0.06 0.00 -1.45 0.00 0.00 58.65 56.86 3gxw h GLN 95 Cb 1.70 -0.18 -0.02 0.00 -0.05 0.00 0.00 27.48 28.93 3gxw h GLN 95 CO 0.16 0.90 0.11 -0.97 -0.95 0.00 0.00 178.83 178.07 3gxw h ASN 96 N 1.06 0.89 -0.22 1.46 -1.24 -1.25 -2.43 115.58 113.87 3gxw h ASN 96 Ca 0.24 -0.25 -0.02 0.00 0.71 0.00 0.00 56.30 56.98 3gxw h ASN 96 Cb 0.22 -0.24 -0.01 0.00 0.73 0.00 0.00 38.32 39.03 3gxw h ASN 96 CO -0.02 0.92 0.07 0.50 -1.29 0.00 0.00 177.43 177.61 3gxw h LYS 97 N 0.83 0.34 -0.95 6.67 3.64 -0.71 -2.82 116.57 123.56 3gxw h LYS 97 Ca 0.17 -0.07 0.10 0.00 -1.27 0.00 0.00 60.65 59.58 3gxw h LYS 97 Cb 0.40 -0.05 -0.08 0.00 -0.41 0.00 0.00 32.23 32.09 3gxw h LYS 97 CO 0.01 0.43 0.58 0.82 -2.27 0.00 0.00 179.45 179.02 3gxw h ILE 98 N 0.18 0.96 0.00 2.00 2.04 -0.74 -0.98 117.51 120.96 3gxw h ILE 98 Ca 0.07 -0.33 0.00 0.00 1.00 0.00 0.00 64.86 65.60 3gxw h ILE 98 Cb 0.24 -0.10 0.00 0.00 -0.74 0.00 0.00 36.82 36.21 3gxw h ILE 98 CO -0.00 0.18 0.00 0.54 0.00 0.00 0.00 178.15 178.87 3gxw n ARG 99 N -4.63 0.04 0.00 2.37 1.74 -0.93 -5.11 116.66 110.14 3gxw n ARG 99 Ca 0.16 0.16 0.14 0.00 -0.77 0.00 0.00 57.85 57.55 3gxw n ARG 99 Cb 0.29 -1.56 0.59 0.00 -1.02 0.00 0.00 32.46 30.77 3gxw n ARG 99 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39