#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gxx h ILE 8 N 0.00 0.44 -3.58 2.52 1.08 -2.06 -3.41 117.51 112.51 3gxx h ILE 8 Ca 0.00 -0.12 -0.68 0.00 -0.39 0.00 0.00 64.86 63.67 3gxx h ILE 8 Cb 0.00 0.05 -0.29 0.00 -3.07 0.00 0.00 36.82 33.51 3gxx h ILE 8 CO 0.00 0.07 -0.68 0.54 -0.69 0.00 0.00 178.15 177.39 3gxx s ASN 9 N -5.10 4.78 -0.28 1.72 2.20 -1.26 -4.99 114.94 112.00 3gxx s ASN 9 Ca -0.09 -0.82 -0.23 0.00 -0.94 0.00 0.00 52.86 50.78 3gxx s ASN 9 Cb 0.27 -1.78 0.11 0.00 -2.00 0.00 0.00 41.25 37.85 3gxx s ASN 9 CO 0.80 -0.17 0.92 -2.28 -2.94 0.00 0.00 177.10 173.43 3gxx s HIS 10 N 1.41 -0.61 0.40 1.54 2.46 -1.26 -5.03 115.29 114.20 3gxx s HIS 10 Ca 0.01 1.42 0.18 0.00 0.47 0.00 0.00 55.06 57.14 3gxx s HIS 10 Cb -0.17 0.36 1.10 0.00 -0.13 0.00 0.00 32.58 33.74 3gxx s HIS 10 CO -0.01 -0.30 1.78 -1.35 -2.47 0.00 0.00 174.74 172.40 3gxx h PRO 11 N 4.86 0.39 -0.06 2.88 0.11 -1.99 0.20 132.00 138.39 3gxx h PRO 11 Ca -0.29 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.80 3gxx h PRO 11 Cb 1.18 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.20 3gxx h PRO 11 CO 0.11 0.26 0.00 0.66 -0.21 0.00 0.00 178.00 178.81 3gxx n TYR 12 N -4.61 0.06 -3.28 0.65 4.02 -1.26 -4.80 117.16 107.94 3gxx n TYR 12 Ca 0.25 -0.03 -0.39 0.00 -0.01 0.00 0.00 57.90 57.72 3gxx n TYR 12 Cb 0.86 0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 40.11 3gxx n TYR 12 CO 0.00 0.00 0.00 -0.47 -1.01 0.00 0.00 176.86 175.38 3gxx s TYR 13 N -1.94 3.41 -0.03 -0.72 5.04 0.71 -1.26 117.35 122.56 3gxx s TYR 13 Ca 0.37 0.79 0.04 0.00 -2.44 0.00 0.00 57.07 55.82 3gxx s TYR 13 Cb 0.20 -2.63 -0.00 0.00 0.35 0.00 0.00 41.96 39.88 3gxx s TYR 13 CO 0.31 -0.02 -0.14 -0.06 -1.34 0.00 0.00 175.55 174.30 3gxx s PHE 14 N 1.35 1.36 0.00 4.97 0.08 -0.54 -4.72 117.98 120.47 3gxx s PHE 14 Ca 0.24 -0.35 -0.04 0.00 0.12 0.00 0.00 56.93 56.90 3gxx s PHE 14 Cb -0.15 -0.92 -0.18 0.00 -0.57 0.00 0.00 43.02 41.19 3gxx s PHE 14 CO 0.10 -0.11 2.87 -0.35 -0.10 0.00 0.00 175.22 177.62 3gxx n PRO 15 N 3.12 1.53 -2.80 0.24 -0.04 -1.26 -4.28 135.00 131.50 3gxx n PRO 15 Ca -0.17 -0.67 -0.23 0.00 -0.04 0.00 0.00 63.50 62.39 3gxx n PRO 15 Cb 0.54 -1.73 0.02 0.00 -0.04 0.00 0.00 33.50 32.29 3gxx n PRO 15 CO 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 175.50 175.40 3gxx s PHE 16 N 1.04 3.10 0.16 0.54 0.08 -1.26 -4.94 117.98 116.70 3gxx s PHE 16 Ca 0.45 0.20 0.03 0.00 0.12 0.00 0.00 56.93 57.72 3gxx s PHE 16 Cb 0.21 -2.51 0.03 0.00 -0.57 0.00 0.00 43.02 40.18 3gxx s PHE 16 CO 0.00 -0.59 0.21 0.27 -0.10 0.00 0.00 175.22 175.02 3gxx n ASN 17 N -2.23 0.65 -0.08 1.36 0.23 -1.26 -3.37 115.26 110.56 3gxx n ASN 17 Ca 0.04 -1.43 -0.06 0.00 -0.53 0.00 0.00 54.58 52.59 3gxx n ASN 17 Cb 0.58 -0.11 0.00 0.00 -2.08 0.00 0.00 39.78 38.18 3gxx n ASN 17 CO 0.00 0.00 0.00 1.23 -0.93 0.00 0.00 177.26 177.56 3gxx h GLY 18 N 0.04 0.29 0.66 4.83 0.00 -2.00 -1.86 103.07 105.04 3gxx h GLY 18 Ca -0.08 0.04 -0.01 0.00 0.00 0.00 0.00 47.33 47.28 3gxx h GLY 18 CO 0.11 -0.07 -0.02 0.50 0.00 0.00 0.00 176.54 177.06 3gxx h LYS 19 N 0.08 0.10 -0.42 4.80 6.56 -2.00 -2.22 116.57 123.47 3gxx h LYS 19 Ca 0.15 -0.04 -0.00 0.00 -1.06 0.00 0.00 60.65 59.70 3gxx h LYS 19 Cb 0.21 -0.00 -0.02 0.00 -0.57 0.00 0.00 32.23 31.84 3gxx h LYS 19 CO -0.26 0.46 0.25 1.96 -2.06 0.00 0.00 179.45 179.80 3gxx h GLN 20 N -0.26 0.57 -0.75 3.15 4.20 -1.96 -0.21 115.11 119.85 3gxx h GLN 20 Ca 0.01 -0.05 0.17 0.00 0.06 0.00 0.00 58.65 58.84 3gxx h GLN 20 Cb 0.43 -0.12 -0.12 0.00 0.30 0.00 0.00 27.48 27.96 3gxx h GLN 20 CO 0.01 0.43 0.08 0.00 -0.67 0.00 0.00 178.83 178.67 3gxx h ALA 21 N 1.11 0.87 -0.52 3.87 0.00 -1.30 0.62 119.26 123.90 3gxx h ALA 21 Ca 0.15 0.22 -0.02 0.00 0.00 0.00 0.00 54.91 55.26 3gxx h ALA 21 Cb 0.00 0.35 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 3gxx h ALA 21 CO -0.03 -0.41 0.25 0.93 0.00 0.00 0.00 179.25 180.00 3gxx h GLU 22 N 0.16 0.75 -0.15 0.00 5.08 -0.70 -1.59 114.58 118.12 3gxx h GLU 22 Ca 0.42 -0.11 -0.00 0.00 -1.00 0.00 0.00 59.36 58.67 3gxx h GLU 22 Cb 0.75 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.86 3gxx h GLU 22 CO -0.61 0.62 0.08 -0.44 -1.00 0.00 0.00 179.01 177.66 3gxx h ASP 23 N 0.70 0.19 -0.84 1.42 3.32 0.16 -0.35 116.42 121.02 3gxx h ASP 23 Ca 0.18 -0.10 0.15 0.00 0.02 0.00 0.00 57.03 57.28 3gxx h ASP 23 Cb 0.12 -0.05 -0.06 0.00 0.22 0.00 0.00 39.33 39.56 3gxx h ASP 23 CO -0.02 0.24 0.55 0.22 -1.72 0.00 0.00 179.24 178.50 3gxx h TYR 24 N 0.14 0.68 0.00 4.55 3.20 0.22 -2.25 116.97 123.50 3gxx h TYR 24 Ca 0.05 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.94 3gxx h TYR 24 Cb 0.09 -0.21 0.00 0.00 1.54 0.00 0.00 36.73 38.15 3gxx h TYR 24 CO -0.04 0.25 -0.26 1.28 -1.64 0.00 0.00 178.16 177.75 3gxx n LEU 25 N -4.52 0.37 0.01 2.82 4.77 -0.28 -3.93 117.00 116.23 3gxx n LEU 25 Ca 0.16 0.30 0.03 0.00 -0.03 0.00 0.00 56.01 56.47 3gxx n LEU 25 Cb 0.50 -0.35 0.39 0.00 -2.33 0.00 0.00 43.42 41.63 3gxx n LEU 25 CO 0.31 0.01 1.09 0.03 -1.33 0.00 0.00 177.39 177.50 3gxx h ARG 26 N 0.00 0.52 -0.01 3.23 3.08 -0.55 -1.36 114.38 119.29 3gxx h ARG 26 Ca 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.00 3gxx h ARG 26 Cb 0.56 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.51 3gxx h ARG 26 CO 0.00 0.41 -0.03 -1.13 -1.07 0.00 0.00 179.97 178.15 3gxx n SER 27 N -4.42 1.52 -4.92 7.04 3.41 -1.25 -4.91 113.62 110.09 3gxx n SER 27 Ca 0.03 -1.46 -0.22 0.00 -0.26 0.00 0.00 58.87 56.96 3gxx n SER 27 Cb 0.11 0.02 0.05 0.00 -0.26 0.00 0.00 64.21 64.13 3gxx n SER 27 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 3gxx s LYS 28 N -2.05 2.38 0.55 4.33 -0.14 -0.51 -5.11 119.74 119.19 3gxx s LYS 28 Ca 0.36 -0.84 -0.02 0.00 -1.36 0.00 0.00 55.97 54.10 3gxx s LYS 28 Cb 0.21 -2.46 0.02 0.00 -1.68 0.00 0.00 37.83 33.92 3gxx s LYS 28 CO 0.35 -0.86 0.81 -1.21 -0.76 0.00 0.00 175.35 173.69 3gxx s GLU 29 N -4.84 2.80 0.23 1.68 2.02 -1.26 -5.01 118.70 114.31 3gxx s GLU 29 Ca 0.59 -0.35 -0.31 0.00 0.02 0.00 0.00 54.97 54.92 3gxx s GLU 29 Cb -0.09 -2.40 -0.15 0.00 0.10 0.00 0.00 34.13 31.59 3gxx s GLU 29 CO 0.40 -0.63 1.15 0.54 0.02 0.00 0.00 175.26 176.74 3gxx n ARG 30 N -2.41 1.39 0.00 1.61 1.74 -1.26 -2.39 116.66 115.34 3gxx n ARG 30 Ca 0.05 0.49 0.00 0.00 -0.77 0.00 0.00 57.85 57.62 3gxx n ARG 30 Cb 0.58 -1.98 0.00 0.00 -1.02 0.00 0.00 32.46 30.05 3gxx n ARG 30 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3gxx n GLY 31 N 1.75 2.69 3.72 -0.13 0.00 0.19 -4.07 105.19 109.35 3gxx n GLY 31 Ca 0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.81 3gxx n GLY 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3gxx s ASP 32 N -1.43 4.08 0.19 1.61 1.01 -1.00 -4.19 116.67 116.93 3gxx s ASP 32 Ca 0.00 2.26 -0.21 0.00 0.71 0.00 0.00 52.55 55.31 3gxx s ASP 32 Cb 0.00 -2.58 0.05 0.00 1.01 0.00 0.00 42.92 41.40 3gxx s ASP 32 CO 0.00 -2.34 0.58 0.72 0.21 0.00 0.00 175.17 174.35 3gxx s PHE 33 N -2.19 -0.33 0.03 4.23 -0.12 -1.26 -1.04 117.98 117.29 3gxx s PHE 33 Ca 0.71 0.03 0.00 0.00 -0.05 0.00 0.00 56.93 57.63 3gxx s PHE 33 Cb -0.26 0.52 -0.02 0.00 -0.63 0.00 0.00 43.02 42.62 3gxx s PHE 33 CO 0.48 -0.93 -0.04 0.14 -0.05 0.00 0.00 175.22 174.82 3gxx s VAL 34 N -3.82 0.23 0.04 -2.49 -7.23 0.13 -5.00 120.40 102.26 3gxx s VAL 34 Ca 0.05 -1.02 -0.22 0.00 -1.81 0.00 0.00 61.98 58.99 3gxx s VAL 34 Cb -0.02 -0.44 -0.06 0.00 0.56 0.00 0.00 36.38 36.43 3gxx s VAL 34 CO -0.07 -0.51 0.64 -0.63 -0.31 0.00 0.00 175.10 174.23 3gxx s ILE 35 N -1.62 4.79 0.29 -0.62 -1.09 -0.39 -1.08 121.20 121.48 3gxx s ILE 35 Ca -0.13 1.37 -0.05 0.00 -2.23 0.00 0.00 60.65 59.61 3gxx s ILE 35 Cb -0.09 -3.98 -0.01 0.00 -1.58 0.00 0.00 42.46 36.80 3gxx s ILE 35 CO -0.01 0.44 0.42 0.00 -1.23 0.00 0.00 174.94 174.56 3gxx s ARG 36 N -0.42 1.70 0.53 2.79 1.70 0.22 -1.47 118.95 123.99 3gxx s ARG 36 Ca 0.33 -1.60 -0.14 0.00 -0.47 0.00 0.00 55.73 53.85 3gxx s ARG 36 Cb -0.19 0.42 -0.07 0.00 -0.57 0.00 0.00 34.95 34.54 3gxx s ARG 36 CO 0.20 -0.69 0.97 -0.65 -1.08 0.00 0.00 175.30 174.05 3gxx s GLN 37 N -3.50 3.83 0.23 3.89 -0.21 -1.22 0.14 119.66 122.82 3gxx s GLN 37 Ca 0.30 0.84 0.02 0.00 0.02 0.00 0.00 55.36 56.54 3gxx s GLN 37 Cb 0.01 -2.15 -0.01 0.00 1.00 0.00 0.00 33.01 31.86 3gxx s GLN 37 CO 0.16 -0.33 0.26 0.45 -2.12 0.00 0.00 175.29 173.70 3gxx n SER 38 N -1.90 -0.68 0.00 5.90 2.88 -1.26 -4.49 113.62 114.07 3gxx n SER 38 Ca 0.06 -2.39 0.00 0.00 -1.33 0.00 0.00 58.87 55.20 3gxx n SER 38 Cb 0.54 1.41 0.00 0.00 -0.75 0.00 0.00 64.21 65.41 3gxx n SER 38 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 3gxx n SER 39 N -1.97 0.00 0.00 -3.46 3.41 -1.26 -4.61 113.62 105.73 3gxx n SER 39 Ca 0.03 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.64 3gxx n SER 39 Cb 0.40 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.35 3gxx n SER 39 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 3gxx n HIS 44 N 0.00 0.00 -4.49 7.33 8.25 -1.26 -5.22 115.22 119.83 3gxx n HIS 44 Ca 0.00 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.22 3gxx n HIS 44 Cb 0.00 -0.09 -0.10 0.00 1.12 0.00 0.00 29.99 30.92 3gxx n HIS 44 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3gxx s LEU 45 N -0.72 2.64 0.15 2.41 1.43 -1.26 -4.39 118.68 118.94 3gxx s LEU 45 Ca 0.00 -1.12 -0.05 0.00 -1.03 0.00 0.00 54.13 51.94 3gxx s LEU 45 Cb 0.00 -0.99 -0.03 0.00 0.03 0.00 0.00 46.19 45.21 3gxx s LEU 45 CO 0.00 -0.11 0.17 0.00 0.23 0.00 0.00 176.35 176.63 3gxx s ALA 46 N -2.63 0.49 -0.09 4.21 0.00 0.38 -2.19 121.76 121.92 3gxx s ALA 46 Ca 0.31 -1.23 0.02 0.00 0.00 0.00 0.00 51.96 51.06 3gxx s ALA 46 Cb -0.01 0.90 -0.02 0.00 0.00 0.00 0.00 23.12 24.00 3gxx s ALA 46 CO 0.15 -0.57 -0.15 0.42 0.00 0.00 0.00 175.76 175.61 3gxx s ILE 47 N -4.02 2.93 -0.10 0.00 1.01 0.76 -0.61 121.20 121.16 3gxx s ILE 47 Ca 0.22 -0.73 0.03 0.00 0.00 0.00 0.00 60.65 60.17 3gxx s ILE 47 Cb 0.05 -2.18 0.00 0.00 0.01 0.00 0.00 42.46 40.35 3gxx s ILE 47 CO 0.02 0.55 -0.21 -0.89 0.00 0.00 0.00 174.94 174.41 3gxx s THR 48 N -0.09 1.85 0.02 2.92 2.01 -0.24 -0.66 115.64 121.46 3gxx s THR 48 Ca -0.03 -0.89 -0.01 0.00 0.31 0.00 0.00 61.69 61.07 3gxx s THR 48 Cb -0.14 -1.62 -0.02 0.00 0.01 0.00 0.00 72.50 70.73 3gxx s THR 48 CO 0.04 0.51 -0.01 -1.66 -0.69 0.00 0.00 174.62 172.81 3gxx s TRP 49 N 0.48 0.26 -0.27 4.92 1.48 -0.36 -0.69 118.94 124.76 3gxx s TRP 49 Ca -0.16 -0.55 -0.22 0.00 -1.06 0.00 0.00 56.10 54.11 3gxx s TRP 49 Cb -0.17 -0.19 -0.01 0.00 -1.16 0.00 0.00 33.47 31.93 3gxx s TRP 49 CO 0.06 -0.23 0.72 0.21 -4.06 0.00 0.00 176.95 173.65 3gxx s LYS 50 N -1.76 4.05 -0.07 3.25 2.20 -0.21 -0.66 119.74 126.54 3gxx s LYS 50 Ca -0.13 0.60 -0.19 0.00 -0.36 0.00 0.00 55.97 55.89 3gxx s LYS 50 Cb -0.07 -3.68 -0.30 0.00 -1.51 0.00 0.00 37.83 32.26 3gxx s LYS 50 CO -0.02 -0.54 0.76 -0.07 -0.36 0.00 0.00 175.35 175.12 3gxx h LEU 51 N 9.17 0.46 0.00 5.43 3.38 -0.53 0.55 115.31 133.77 3gxx h LEU 51 Ca -0.25 -0.91 0.09 0.00 0.09 0.00 0.00 57.88 56.90 3gxx h LEU 51 Cb 1.11 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.69 3gxx h LEU 51 CO 0.83 1.52 0.27 -0.67 0.09 0.00 0.00 178.44 180.47 3gxx n ASP 52 N -4.00 -0.57 -4.52 -0.43 -0.08 -1.10 -4.61 116.55 101.23 3gxx n ASP 52 Ca -0.19 -1.25 -0.51 0.00 -1.51 0.00 0.00 54.79 51.33 3gxx n ASP 52 Cb 0.88 0.92 -0.07 0.00 2.34 0.00 0.00 41.12 45.19 3gxx n ASP 52 CO 0.00 0.00 0.00 1.17 0.12 0.00 0.00 177.20 178.49 3gxx n LYS 53 N -0.30 1.27 -3.88 -0.67 4.81 -1.26 -0.44 118.16 117.69 3gxx n LYS 53 Ca 0.00 0.39 -0.27 0.00 -0.87 0.00 0.00 58.31 57.56 3gxx n LYS 53 Cb 0.22 -2.46 0.02 0.00 0.02 0.00 0.00 35.03 32.83 3gxx n LYS 53 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 3gxx n ASP 54 N 8.78 -2.65 -3.63 3.14 2.03 -1.26 -4.97 116.55 117.99 3gxx n ASP 54 Ca 0.36 -0.85 -0.26 0.00 0.52 0.00 0.00 54.79 54.56 3gxx n ASP 54 Cb 0.23 -3.70 -0.17 0.00 -0.72 0.00 0.00 41.12 36.76 3gxx n ASP 54 CO 0.00 0.00 0.00 -0.22 -1.92 0.00 0.00 177.20 175.06 3gxx s LEU 55 N -7.02 0.41 0.20 -2.67 2.96 0.42 -5.10 118.68 107.88 3gxx s LEU 55 Ca 0.33 -0.59 0.11 0.00 -0.22 0.00 0.00 54.13 53.77 3gxx s LEU 55 Cb -0.17 -0.27 -0.04 0.00 0.50 0.00 0.00 46.19 46.21 3gxx s LEU 55 CO 0.84 -0.34 -0.23 -0.36 -1.32 0.00 0.00 176.35 174.95 3gxx s PHE 56 N 2.11 2.32 0.00 5.38 0.08 -1.26 0.26 117.98 126.88 3gxx s PHE 56 Ca 0.02 -0.35 0.06 0.00 0.12 0.00 0.00 56.93 56.78 3gxx s PHE 56 Cb -0.16 -1.14 -0.02 0.00 -0.57 0.00 0.00 43.02 41.14 3gxx s PHE 56 CO -0.09 0.52 -0.19 -0.65 -0.10 0.00 0.00 175.22 174.71 3gxx s GLN 57 N -2.77 1.48 -0.14 0.44 -1.52 0.16 -4.87 119.66 112.45 3gxx s GLN 57 Ca 0.22 -0.76 0.02 0.00 -1.95 0.00 0.00 55.36 52.88 3gxx s GLN 57 Cb -0.08 -1.48 0.02 0.00 -0.22 0.00 0.00 33.01 31.25 3gxx s GLN 57 CO 0.11 0.40 -0.18 -1.01 -0.25 0.00 0.00 175.29 174.35 3gxx s HIS 58 N -0.57 2.35 -0.02 0.91 3.76 -1.26 -1.22 115.29 119.24 3gxx s HIS 58 Ca 0.07 -1.22 0.05 0.00 -0.15 0.00 0.00 55.06 53.82 3gxx s HIS 58 Cb -0.08 -1.65 -0.01 0.00 1.11 0.00 0.00 32.58 31.95 3gxx s HIS 58 CO 0.00 -0.60 -0.18 0.08 -0.85 0.00 0.00 174.74 173.19 3gxx s VAL 59 N 1.06 1.41 0.36 -0.90 1.01 0.17 -4.98 120.40 118.52 3gxx s VAL 59 Ca -0.03 -0.75 -0.25 0.00 0.00 0.00 0.00 61.98 60.95 3gxx s VAL 59 Cb -0.14 -1.18 -0.09 0.00 0.00 0.00 0.00 36.38 34.96 3gxx s VAL 59 CO -0.05 0.40 1.02 1.51 0.00 0.00 0.00 175.10 177.98 3gxx s ASP 60 N -0.30 7.04 -0.19 3.32 -4.77 -1.26 -0.17 116.67 120.34 3gxx s ASP 60 Ca 0.04 1.99 -0.01 0.00 -3.30 0.00 0.00 52.55 51.27 3gxx s ASP 60 Cb -0.08 -2.59 0.00 0.00 -1.09 0.00 0.00 42.92 39.16 3gxx s ASP 60 CO 0.00 -0.29 -0.12 -0.63 0.70 0.00 0.00 175.17 174.83 3gxx s ILE 61 N -1.58 2.79 -0.25 2.11 1.01 -0.93 -4.51 121.20 119.84 3gxx s ILE 61 Ca 0.53 -0.70 -0.06 0.00 0.00 0.00 0.00 60.65 60.42 3gxx s ILE 61 Cb -0.22 -2.22 -0.02 0.00 0.01 0.00 0.00 42.46 40.02 3gxx s ILE 61 CO 0.28 0.49 0.03 -1.10 0.00 0.00 0.00 174.94 174.64 3gxx s GLN 62 N 1.19 3.47 0.25 2.79 -0.21 0.51 -4.20 119.66 123.44 3gxx s GLN 62 Ca 0.02 -0.59 -0.30 0.00 0.02 0.00 0.00 55.36 54.51 3gxx s GLN 62 Cb -0.14 -3.23 -0.09 0.00 1.00 0.00 0.00 33.01 30.55 3gxx s GLN 62 CO -0.05 -0.24 0.97 -2.00 -2.12 0.00 0.00 175.29 171.86 3gxx s GLU 63 N 1.55 4.82 0.00 2.91 2.12 -1.26 0.84 118.70 129.68 3gxx s GLU 63 Ca 0.06 1.55 0.00 0.00 0.36 0.00 0.00 54.97 56.93 3gxx s GLU 63 Cb -0.15 -3.26 0.00 0.00 0.26 0.00 0.00 34.13 30.98 3gxx s GLU 63 CO 0.01 0.46 0.00 0.39 -0.54 0.00 0.00 175.26 175.58 3gxx n GLU 65 N 1.44 -1.16 -1.14 4.30 1.02 -1.26 -5.02 120.64 118.82 3gxx n GLU 65 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 3gxx n GLU 65 Cb 0.47 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.89 3gxx n GLU 65 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3gxx n GLY 73 N -0.00 -0.88 3.20 0.62 0.00 -1.26 -4.99 105.19 101.87 3gxx n GLY 73 Ca 0.00 -0.12 -0.32 0.00 0.00 0.00 0.00 46.02 45.58 3gxx n GLY 73 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3gxx s LYS 74 N -3.16 3.01 0.00 1.61 1.02 -1.26 -5.16 119.74 115.80 3gxx s LYS 74 Ca 0.00 -0.86 0.05 0.00 0.02 0.00 0.00 55.97 55.18 3gxx s LYS 74 Cb 0.00 -2.33 -0.01 0.00 -0.52 0.00 0.00 37.83 34.97 3gxx s LYS 74 CO 0.00 0.11 -0.16 0.54 -0.92 0.00 0.00 175.35 174.92 3gxx s VAL 75 N 0.52 1.26 -0.03 3.17 0.11 -1.26 -4.76 120.40 119.41 3gxx s VAL 75 Ca -0.15 -0.77 0.05 0.00 -2.93 0.00 0.00 61.98 58.19 3gxx s VAL 75 Cb -0.17 -1.07 -0.03 0.00 -1.53 0.00 0.00 36.38 33.59 3gxx s VAL 75 CO 0.05 0.29 -0.18 -0.76 -3.33 0.00 0.00 175.10 171.17 3gxx s LEU 76 N -0.56 2.55 -0.09 2.54 1.43 -1.07 -4.44 118.68 119.05 3gxx s LEU 76 Ca 0.06 -0.30 0.04 0.00 -1.03 0.00 0.00 54.13 52.89 3gxx s LEU 76 Cb -0.07 -1.50 0.00 0.00 0.03 0.00 0.00 46.19 44.66 3gxx s LEU 76 CO -0.00 0.32 -0.22 -0.69 0.23 0.00 0.00 176.35 176.00 3gxx s VAL 77 N -0.74 1.86 -0.32 -1.59 1.01 0.25 -2.30 120.40 118.56 3gxx s VAL 77 Ca 0.12 -0.91 -0.02 0.00 0.00 0.00 0.00 61.98 61.17 3gxx s VAL 77 Cb -0.10 -1.61 0.11 0.00 0.00 0.00 0.00 36.38 34.77 3gxx s VAL 77 CO 0.01 0.52 0.15 -0.69 0.00 0.00 0.00 175.10 175.09 3gxx s VAL 78 N 0.33 0.31 -0.78 2.92 1.01 -0.69 -0.37 120.40 123.13 3gxx s VAL 78 Ca -0.16 -1.29 -0.02 0.00 0.00 0.00 0.00 61.98 60.52 3gxx s VAL 78 Cb -0.17 -1.24 -0.02 0.00 0.00 0.00 0.00 36.38 34.95 3gxx s VAL 78 CO 0.07 -0.80 0.66 -0.62 0.00 0.00 0.00 175.10 174.41 3gxx n GLU 79 N 4.71 -3.38 0.00 2.72 -0.58 -1.26 -2.70 120.64 120.15 3gxx n GLU 79 Ca 0.01 0.58 0.00 0.00 -0.42 0.00 0.00 57.16 57.33 3gxx n GLU 79 Cb 0.40 -4.67 0.00 0.00 -0.57 0.00 0.00 31.44 26.60 3gxx n GLU 79 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3gxx n GLY 80 N -1.17 1.75 3.72 0.62 0.00 -1.26 -4.98 105.19 103.86 3gxx n GLY 80 Ca -0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.46 3gxx n GLY 80 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3gxx s GLN 81 N 0.00 4.48 -0.05 1.61 -1.52 -1.10 -5.04 119.66 118.04 3gxx s GLN 81 Ca 0.00 1.72 -0.08 0.00 -1.95 0.00 0.00 55.36 55.06 3gxx s GLN 81 Cb 0.00 -3.34 -0.04 0.00 -0.22 0.00 0.00 33.01 29.40 3gxx s GLN 81 CO 0.00 -0.16 0.22 1.03 -0.25 0.00 0.00 175.29 176.13 3gxx s ARG 82 N 0.72 3.55 -0.11 2.91 0.52 -1.26 -1.71 118.95 123.57 3gxx s ARG 82 Ca 0.56 -0.06 -0.05 0.00 -0.52 0.00 0.00 55.73 55.66 3gxx s ARG 82 Cb -0.29 -3.15 0.05 0.00 0.52 0.00 0.00 34.95 32.08 3gxx s ARG 82 CO 0.30 0.72 0.25 0.71 0.02 0.00 0.00 175.30 177.30 3gxx s TYR 83 N -1.15 -0.35 0.11 -0.53 2.02 -0.97 -5.04 117.35 111.44 3gxx s TYR 83 Ca 0.21 0.84 -0.13 0.00 -0.37 0.00 0.00 57.07 57.62 3gxx s TYR 83 Cb -0.13 0.00 -0.09 0.00 -0.40 0.00 0.00 41.96 41.34 3gxx s TYR 83 CO 0.10 -0.28 1.41 0.45 -1.57 0.00 0.00 175.55 175.67 3gxx h HIS 84 N 7.63 1.00 -3.94 2.71 3.86 -1.87 -2.83 115.15 121.72 3gxx h HIS 84 Ca -0.30 -0.34 -0.22 0.00 -1.16 0.00 0.00 60.37 58.35 3gxx h HIS 84 Cb 1.14 -0.20 -0.17 0.00 1.06 0.00 0.00 27.41 29.24 3gxx h HIS 84 CO 0.37 1.14 -0.71 0.34 0.86 0.00 0.00 177.93 179.93 3gxx s ASP 85 N -6.78 0.89 0.46 2.45 3.68 -1.26 -4.73 116.67 111.37 3gxx s ASP 85 Ca -0.11 -0.83 0.13 0.00 2.13 0.00 0.00 52.55 53.86 3gxx s ASP 85 Cb 0.09 0.10 1.07 0.00 -1.45 0.00 0.00 42.92 42.73 3gxx s ASP 85 CO 0.87 -0.40 2.06 0.25 0.13 0.00 0.00 175.17 178.08 3gxx h LEU 86 N 3.57 0.26 -1.76 -1.34 5.85 -1.97 -1.94 115.31 117.98 3gxx h LEU 86 Ca -0.35 -0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.42 3gxx h LEU 86 Cb 1.18 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 42.12 3gxx h LEU 86 CO 0.56 0.18 0.26 0.44 -0.34 0.00 0.00 178.44 179.54 3gxx h ASP 87 N 0.31 0.26 -0.26 1.25 3.32 -2.00 -1.56 116.42 117.74 3gxx h ASP 87 Ca 0.14 -0.00 -0.06 0.00 0.02 0.00 0.00 57.03 57.14 3gxx h ASP 87 Cb 0.19 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 3gxx h ASP 87 CO -0.03 0.17 -0.02 1.56 -1.72 0.00 0.00 179.24 179.20 3gxx h GLN 88 N 0.30 0.59 -0.40 3.56 1.08 -1.77 -1.92 115.11 116.54 3gxx h GLN 88 Ca 0.17 -0.14 -0.08 0.00 -1.45 0.00 0.00 58.65 57.14 3gxx h GLN 88 Cb 0.29 -0.08 -0.01 0.00 -0.05 0.00 0.00 27.48 27.63 3gxx h GLN 88 CO -0.04 0.63 -0.07 0.82 -0.95 0.00 0.00 178.83 179.23 3gxx h ILE 89 N 0.56 1.27 0.21 2.54 2.04 -1.40 -2.63 117.51 120.10 3gxx h ILE 89 Ca 0.12 -1.13 0.00 0.00 1.00 0.00 0.00 64.86 64.84 3gxx h ILE 89 Cb 0.38 1.19 -0.02 0.00 -0.74 0.00 0.00 36.82 37.63 3gxx h ILE 89 CO 0.02 0.38 -0.22 0.40 0.00 0.00 0.00 178.15 178.73 3gxx h ILE 90 N 0.57 0.53 -0.67 -0.67 1.08 -1.13 -0.87 117.51 116.36 3gxx h ILE 90 Ca 0.11 0.00 0.13 0.00 -0.39 0.00 0.00 64.86 64.71 3gxx h ILE 90 Cb 0.58 0.53 -0.13 0.00 -3.07 0.00 0.00 36.82 34.73 3gxx h ILE 90 CO 0.03 0.00 -0.17 0.58 -0.69 0.00 0.00 178.15 177.91 3gxx h VAL 91 N -0.46 0.33 -0.35 1.67 2.07 -1.35 0.44 116.25 118.60 3gxx h VAL 91 Ca 0.00 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.50 3gxx h VAL 91 Cb 0.44 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.52 3gxx h VAL 91 CO -0.06 0.00 0.15 -0.33 0.02 0.00 0.00 177.57 177.36 3gxx h GLU 92 N -0.00 0.52 0.00 1.57 5.08 -1.07 -0.37 114.58 120.31 3gxx h GLU 92 Ca 0.32 -0.08 -0.03 0.00 -1.00 0.00 0.00 59.36 58.57 3gxx h GLU 92 Cb 0.49 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 29.65 3gxx h GLU 92 CO -0.69 0.49 -0.12 1.88 -1.00 0.00 0.00 179.01 179.56 3gxx h TYR 93 N 0.42 0.00 -0.34 4.33 -1.99 -0.54 -0.91 116.97 117.94 3gxx h TYR 93 Ca 0.12 0.00 -0.13 0.00 2.00 0.00 0.00 58.73 60.72 3gxx h TYR 93 Cb 0.15 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 38.88 3gxx h TYR 93 CO -0.01 0.12 -0.30 -0.07 -0.00 0.00 0.00 178.16 177.90 3gxx h LEU 94 N 0.00 0.86 -1.00 3.88 3.38 0.23 -2.01 115.31 120.66 3gxx h LEU 94 Ca -0.00 -0.46 -0.10 0.00 0.09 0.00 0.00 57.88 57.41 3gxx h LEU 94 Cb 0.72 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 3gxx h LEU 94 CO 0.02 1.14 -0.50 1.56 0.09 0.00 0.00 178.44 180.75 3gxx h GLN 95 N 0.60 0.00 -0.29 1.13 4.20 -0.84 -1.98 115.11 117.93 3gxx h GLN 95 Ca 0.06 0.00 -0.17 0.00 0.06 0.00 0.00 58.65 58.60 3gxx h GLN 95 Cb 0.88 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.66 3gxx h GLN 95 CO 0.08 0.50 -0.48 -0.97 -0.67 0.00 0.00 178.83 177.28 3gxx h ASN 96 N 0.00 0.85 0.47 1.46 -1.24 -1.16 -2.18 115.58 113.78 3gxx h ASN 96 Ca -0.00 -0.43 -0.02 0.00 0.71 0.00 0.00 56.30 56.56 3gxx h ASN 96 Cb 0.89 -0.24 0.00 0.00 0.73 0.00 0.00 38.32 39.70 3gxx h ASN 96 CO 0.06 1.19 -0.23 0.50 -1.29 0.00 0.00 177.43 177.67 3gxx h LYS 97 N 0.62 -0.61 -0.90 6.67 3.64 -0.93 0.86 116.57 125.92 3gxx h LYS 97 Ca 0.03 0.04 0.24 0.00 -1.27 0.00 0.00 60.65 59.70 3gxx h LYS 97 Cb 1.05 0.14 -0.15 0.00 -0.41 0.00 0.00 32.23 32.86 3gxx h LYS 97 CO 0.10 -0.41 0.15 0.82 -2.27 0.00 0.00 179.45 177.85 3gxx h ILE 98 N -0.64 0.22 -0.27 2.00 2.04 -1.40 -0.71 117.51 118.75 3gxx h ILE 98 Ca -0.06 -0.04 -0.02 0.00 1.00 0.00 0.00 64.86 65.74 3gxx h ILE 98 Cb 0.49 0.09 -0.01 0.00 -0.74 0.00 0.00 36.82 36.64 3gxx h ILE 98 CO 0.11 0.02 0.10 -0.09 0.00 0.00 0.00 178.15 178.29 3gxx h ARG 99 N 0.12 0.41 -0.39 2.37 2.43 -0.90 -2.44 114.38 115.99 3gxx h ARG 99 Ca 0.56 -0.08 -0.11 0.00 -0.81 0.00 0.00 59.98 59.53 3gxx h ARG 99 Cb 1.13 -0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 30.61 3gxx h ARG 99 CO -0.74 0.45 -0.21 -0.07 -1.51 0.00 0.00 179.97 177.89 3gxx h LEU 100 N 0.28 0.85 -1.48 3.80 3.38 -0.18 -1.92 115.31 120.04 3gxx h LEU 100 Ca 0.09 -0.41 -0.04 0.00 0.09 0.00 0.00 57.88 57.61 3gxx h LEU 100 Cb 0.20 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 3gxx h LEU 100 CO -0.01 1.08 -0.08 0.25 0.09 0.00 0.00 178.44 179.77 3gxx h LEU 101 N 0.63 0.22 0.03 1.67 5.85 -1.19 -3.07 115.31 119.44 3gxx h LEU 101 Ca 0.08 -0.04 -0.26 0.00 0.84 0.00 0.00 57.88 58.51 3gxx h LEU 101 Cb 0.77 -0.06 -0.03 0.00 0.37 0.00 0.00 40.66 41.71 3gxx h LEU 101 CO 0.06 0.34 -1.34 0.78 -0.34 0.00 0.00 178.44 177.94 3gxx h ASN 102 N 0.23 0.09 0.00 1.25 2.35 -1.17 -3.51 115.58 114.82 3gxx h ASN 102 Ca 0.05 -0.13 0.00 0.00 -0.55 0.00 0.00 56.30 55.67 3gxx h ASN 102 Cb 0.30 -0.03 0.00 0.00 0.05 0.00 0.00 38.32 38.64 3gxx h ASN 102 CO 0.02 1.10 0.00 1.21 -1.65 0.00 0.00 177.43 178.11