#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gxx n HIS 3 N 0.00 -0.29 0.00 0.66 -0.00 -1.26 -4.81 115.22 109.52 3gxx n HIS 3 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 3gxx n HIS 3 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 29.99 3gxx n HIS 3 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 3gxx n HIS 5 N -0.29 0.00 0.59 1.57 -0.00 -1.26 -1.15 115.22 114.68 3gxx n HIS 5 Ca 0.00 0.00 0.12 0.00 -0.00 0.00 0.00 57.72 57.84 3gxx n HIS 5 Cb 0.00 0.00 0.20 0.00 -0.00 0.00 0.00 29.99 30.19 3gxx n HIS 5 CO 0.00 0.00 0.00 2.89 -0.00 0.00 0.00 176.34 179.23 3gxx n ARG 6 N 0.00 0.28 -0.08 1.57 1.85 -1.26 -3.16 116.66 115.86 3gxx n ARG 6 Ca 0.00 0.10 -0.14 0.00 -1.00 0.00 0.00 57.85 56.81 3gxx n ARG 6 Cb 0.00 -1.69 -0.08 0.00 -1.05 0.00 0.00 32.46 29.64 3gxx n ARG 6 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 177.63 177.90 3gxx h VAL 7 N 0.00 0.73 -0.46 8.89 2.07 -1.45 -3.32 116.25 122.72 3gxx h VAL 7 Ca 0.00 -1.78 -0.11 0.00 0.82 0.00 0.00 66.70 65.64 3gxx h VAL 7 Cb 0.74 1.61 -0.02 0.00 -1.52 0.00 0.00 31.29 32.10 3gxx h VAL 7 CO 0.00 0.25 -0.14 0.40 0.02 0.00 0.00 177.57 178.10 3gxx h ILE 8 N -1.00 1.26 -0.00 4.57 1.08 -1.82 -2.70 117.51 118.91 3gxx h ILE 8 Ca -0.16 -1.25 0.00 0.00 -0.39 0.00 0.00 64.86 63.06 3gxx h ILE 8 Cb 0.91 1.06 0.00 0.00 -3.07 0.00 0.00 36.82 35.72 3gxx h ILE 8 CO -0.10 0.43 -0.00 0.59 -0.69 0.00 0.00 178.15 178.38 3gxx n ASN 9 N -4.14 0.19 -4.77 1.72 5.03 -1.19 -4.81 115.26 107.29 3gxx n ASN 9 Ca 0.01 -1.05 -0.41 0.00 0.87 0.00 0.00 54.58 54.00 3gxx n ASN 9 Cb 0.40 -0.00 -0.01 0.00 -1.02 0.00 0.00 39.78 39.14 3gxx n ASN 9 CO 0.00 0.00 0.00 -2.28 -1.83 0.00 0.00 177.26 173.15 3gxx s HIS 10 N -2.01 2.83 0.33 3.10 2.46 -1.02 -4.88 115.29 116.10 3gxx s HIS 10 Ca 0.46 1.27 0.12 0.00 0.47 0.00 0.00 55.06 57.39 3gxx s HIS 10 Cb 0.22 -3.85 0.98 0.00 -0.13 0.00 0.00 32.58 29.80 3gxx s HIS 10 CO 0.37 -2.44 1.70 -1.35 -2.47 0.00 0.00 174.74 170.55 3gxx h PRO 11 N 3.32 0.45 0.00 2.88 0.11 -1.92 -0.38 132.00 136.46 3gxx h PRO 11 Ca -0.50 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.59 3gxx h PRO 11 Cb 1.23 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.24 3gxx h PRO 11 CO 0.66 0.30 0.00 0.66 -0.21 0.00 0.00 178.00 179.40 3gxx n TYR 12 N -4.96 0.00 -3.32 0.65 4.02 -1.26 -4.76 117.16 107.53 3gxx n TYR 12 Ca 0.29 0.00 -0.41 0.00 -0.01 0.00 0.00 57.90 57.77 3gxx n TYR 12 Cb 0.86 -0.08 -0.09 0.00 -0.02 0.00 0.00 39.34 40.01 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 -2.17 3.20 -0.14 -0.72 5.04 -0.15 -1.03 117.35 121.37 3gxx s TYR 13 Ca 0.38 0.08 -0.04 0.00 -2.44 0.00 0.00 57.07 55.05 3gxx s TYR 13 Cb 0.19 -2.79 -0.03 0.00 0.35 0.00 0.00 41.96 39.68 3gxx s TYR 13 CO 0.36 -0.48 0.00 -0.06 -1.34 0.00 0.00 175.55 174.03 3gxx s PHE 14 N 2.20 3.14 -1.54 4.97 2.99 0.74 -4.76 117.98 125.71 3gxx s PHE 14 Ca 0.15 -0.02 -0.10 0.00 0.00 0.00 0.00 56.93 56.96 3gxx s PHE 14 Cb -0.16 -1.93 -0.03 0.00 0.00 0.00 0.00 43.02 40.90 3gxx s PHE 14 CO 0.12 0.20 2.74 -0.35 -0.00 0.00 0.00 175.22 177.93 3gxx n PRO 15 N 3.03 3.77 -4.09 0.24 -0.04 -1.26 -3.91 135.00 132.74 3gxx n PRO 15 Ca -0.18 -2.52 -0.28 0.00 -0.04 0.00 0.00 63.50 60.48 3gxx n PRO 15 Cb 0.53 -2.83 -0.06 0.00 -0.04 0.00 0.00 33.50 31.09 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 1.63 3.12 0.69 0.54 0.08 -1.26 -4.86 117.98 117.92 3gxx s PHE 16 Ca 0.63 -0.00 -0.06 0.00 0.12 0.00 0.00 56.93 57.62 3gxx s PHE 16 Cb 0.17 -1.53 0.15 0.00 -0.57 0.00 0.00 43.02 41.24 3gxx s PHE 16 CO -0.07 0.52 0.95 0.27 -0.10 0.00 0.00 175.22 176.79 3gxx n ASN 17 N -0.01 0.69 -0.14 1.36 0.23 -1.26 -1.55 115.26 114.60 3gxx n ASN 17 Ca -0.09 -1.72 -0.10 0.00 -0.53 0.00 0.00 54.58 52.14 3gxx n ASN 17 Cb 0.54 -0.67 -0.01 0.00 -2.08 0.00 0.00 39.78 37.56 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 -0.90 0.70 0.66 4.83 0.00 -2.00 -0.28 103.07 106.09 3gxx h GLY 18 Ca -0.31 -0.46 0.04 0.00 0.00 0.00 0.00 47.33 46.60 3gxx h GLY 18 CO 0.28 0.43 -0.01 1.70 0.00 0.00 0.00 176.54 178.94 3gxx h LYS 19 N 0.50 0.05 0.00 4.80 3.64 -1.97 -1.41 116.57 122.18 3gxx h LYS 19 Ca 0.12 -0.00 -0.10 0.00 -1.27 0.00 0.00 60.65 59.40 3gxx h LYS 19 Cb 0.35 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.15 3gxx h LYS 19 CO 0.01 0.04 -0.46 1.96 -2.27 0.00 0.00 179.45 178.72 3gxx h GLN 20 N 0.05 0.00 -0.48 1.90 4.20 -1.84 -1.46 115.11 117.48 3gxx h GLN 20 Ca 0.10 0.00 -0.13 0.00 0.06 0.00 0.00 58.65 58.68 3gxx h GLN 20 Cb 0.13 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.90 3gxx h GLN 20 CO -0.18 0.46 -0.23 0.00 -0.67 0.00 0.00 178.83 178.22 3gxx h ALA 21 N 1.54 0.69 -0.09 3.87 0.00 -0.61 -1.15 119.26 123.50 3gxx h ALA 21 Ca -0.00 -0.40 0.04 0.00 0.00 0.00 0.00 54.91 54.55 3gxx h ALA 21 Cb 0.85 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 18.42 3gxx h ALA 21 CO 0.06 0.68 -0.25 0.93 0.00 0.00 0.00 179.25 180.67 3gxx h GLU 22 N 0.85 -0.32 -0.63 0.00 5.08 -0.86 -1.32 114.58 117.37 3gxx h GLU 22 Ca 0.11 0.02 0.09 0.00 -1.00 0.00 0.00 59.36 58.58 3gxx h GLU 22 Cb 0.81 0.07 -0.07 0.00 0.50 0.00 0.00 28.75 30.06 3gxx h GLU 22 CO 0.07 -0.21 0.27 -0.44 -1.00 0.00 0.00 179.01 177.70 3gxx h ASP 23 N -0.33 0.33 -0.03 1.42 3.32 -1.01 0.45 116.42 120.55 3gxx h ASP 23 Ca 0.09 0.07 -0.08 0.00 0.02 0.00 0.00 57.03 57.13 3gxx h ASP 23 Cb 0.46 0.02 -0.01 0.00 0.22 0.00 0.00 39.33 40.02 3gxx h ASP 23 CO -0.28 0.19 -0.19 0.22 -1.72 0.00 0.00 179.24 177.46 3gxx h TYR 24 N 0.49 0.43 0.00 4.55 3.20 -1.09 -2.57 116.97 121.98 3gxx h TYR 24 Ca 0.31 -0.07 0.00 0.00 3.14 0.00 0.00 58.73 62.11 3gxx h TYR 24 Cb 0.34 -0.11 0.00 0.00 1.54 0.00 0.00 36.73 38.50 3gxx h TYR 24 CO -0.14 0.57 0.00 -0.07 -1.64 0.00 0.00 178.16 176.89 3gxx h LEU 25 N 0.36 0.00 -1.15 2.82 3.38 0.24 -3.25 115.31 117.71 3gxx h LEU 25 Ca 0.06 0.00 0.11 0.00 0.09 0.00 0.00 57.88 58.15 3gxx h LEU 25 Cb 0.55 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.23 3gxx h LEU 25 CO 0.04 0.00 0.60 0.03 0.09 0.00 0.00 178.44 179.19 3gxx h ARG 26 N 0.00 0.86 -0.03 1.13 3.08 -0.83 -0.26 114.38 118.33 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 0.62 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.48 3gxx h ARG 26 CO 0.00 0.57 0.00 -1.13 -1.07 0.00 0.00 179.97 178.34 3gxx n SER 27 N -4.56 1.53 -3.32 7.04 3.41 -1.23 -4.88 113.62 111.61 3gxx n SER 27 Ca 0.17 -1.52 -0.11 0.00 -0.26 0.00 0.00 58.87 57.15 3gxx n SER 27 Cb 0.35 -0.01 0.05 0.00 -0.26 0.00 0.00 64.21 64.35 3gxx n SER 27 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 3gxx n LYS 28 N 0.20 0.39 -3.56 4.33 4.76 -0.11 -5.14 118.16 119.03 3gxx n LYS 28 Ca 0.19 -1.41 -0.21 0.00 -2.87 0.00 0.00 58.31 54.00 3gxx n LYS 28 Cb 0.36 -0.28 -0.02 0.00 -1.84 0.00 0.00 35.03 33.24 3gxx n LYS 28 CO 0.00 0.00 0.00 -1.21 -1.37 0.00 0.00 177.40 174.82 3gxx s GLU 29 N -3.64 2.48 0.14 1.97 2.02 -1.26 -5.04 118.70 115.38 3gxx s GLU 29 Ca 0.33 -1.61 -0.35 0.00 0.02 0.00 0.00 54.97 53.36 3gxx s GLU 29 Cb -0.02 -2.36 -0.15 0.00 0.10 0.00 0.00 34.13 31.69 3gxx s GLU 29 CO 0.21 -0.30 1.42 0.54 0.02 0.00 0.00 175.26 177.15 3gxx n ARG 30 N -1.63 1.62 0.00 1.61 1.74 -1.26 -1.51 116.66 117.23 3gxx n ARG 30 Ca 0.04 0.58 0.00 0.00 -0.77 0.00 0.00 57.85 57.70 3gxx n ARG 30 Cb 0.62 -2.26 0.00 0.00 -1.02 0.00 0.00 32.46 29.80 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 2.76 2.27 3.72 -0.13 0.00 0.37 -4.92 105.19 109.26 3gxx n GLY 31 Ca 0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.86 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 -3.15 3.99 0.22 1.61 1.01 -0.57 -4.56 116.67 115.23 3gxx s ASP 32 Ca 0.00 2.24 -0.22 0.00 0.71 0.00 0.00 52.55 55.28 3gxx s ASP 32 Cb 0.00 -2.57 0.04 0.00 1.01 0.00 0.00 42.92 41.40 3gxx s ASP 32 CO 0.00 -2.39 0.70 0.72 0.21 0.00 0.00 175.17 174.41 3gxx s PHE 33 N -2.25 -0.31 0.03 4.23 -0.12 -1.26 -0.71 117.98 117.59 3gxx s PHE 33 Ca 0.71 -0.05 -0.00 0.00 -0.05 0.00 0.00 56.93 57.53 3gxx s PHE 33 Cb -0.26 0.65 -0.03 0.00 -0.63 0.00 0.00 43.02 42.75 3gxx s PHE 33 CO 0.49 -1.07 -0.03 0.14 -0.05 0.00 0.00 175.22 174.70 3gxx s VAL 34 N -3.81 0.16 -0.00 -2.49 -7.23 -0.04 -4.99 120.40 102.01 3gxx s VAL 34 Ca 0.08 -1.29 -0.19 0.00 -1.81 0.00 0.00 61.98 58.77 3gxx s VAL 34 Cb -0.04 -0.79 -0.06 0.00 0.56 0.00 0.00 36.38 36.06 3gxx s VAL 34 CO -0.00 -0.71 0.53 -0.63 -0.31 0.00 0.00 175.10 173.98 3gxx s ILE 35 N -2.48 4.93 0.19 -0.62 -1.09 -0.20 -1.66 121.20 120.27 3gxx s ILE 35 Ca -0.06 1.11 0.01 0.00 -2.23 0.00 0.00 60.65 59.47 3gxx s ILE 35 Cb -0.03 -3.86 -0.00 0.00 -1.58 0.00 0.00 42.46 36.99 3gxx s ILE 35 CO -0.05 0.47 0.23 -2.11 -1.23 0.00 0.00 174.94 172.25 3gxx n ARG 36 N 2.43 0.33 -4.02 2.79 -4.01 0.18 -0.19 116.66 114.17 3gxx n ARG 36 Ca -0.09 -1.68 -0.29 0.00 -1.04 0.00 0.00 57.85 54.75 3gxx n ARG 36 Cb 0.51 1.52 -0.05 0.00 -3.04 0.00 0.00 32.46 31.40 3gxx n ARG 36 CO 0.00 0.00 0.00 1.14 -3.04 0.00 0.00 177.63 175.73 3gxx s GLN 37 N -2.57 3.08 -0.04 2.89 -2.07 -0.59 -1.20 119.66 119.16 3gxx s GLN 37 Ca 0.19 -0.68 0.01 0.00 -1.82 0.00 0.00 55.36 53.05 3gxx s GLN 37 Cb 0.00 -2.80 0.02 0.00 -1.09 0.00 0.00 33.01 29.14 3gxx s GLN 37 CO 0.13 0.54 -0.03 0.45 -1.32 0.00 0.00 175.29 175.06 3gxx s SER 38 N -2.76 0.89 -0.30 12.60 0.15 -0.60 -4.25 113.70 119.42 3gxx s SER 38 Ca 0.32 -0.11 0.10 0.00 0.70 0.00 0.00 55.95 56.96 3gxx s SER 38 Cb -0.11 -0.41 0.59 0.00 -1.71 0.00 0.00 66.02 64.38 3gxx s SER 38 CO 0.25 -0.07 1.61 -1.54 1.20 0.00 0.00 173.24 174.69 3gxx n SER 39 N 4.11 3.51 -4.50 5.45 3.41 -1.26 -4.18 113.62 120.16 3gxx n SER 39 Ca -0.24 -3.46 -0.26 0.00 -0.26 0.00 0.00 58.87 54.65 3gxx n SER 39 Cb 0.51 -0.67 -0.10 0.00 -0.26 0.00 0.00 64.21 63.68 3gxx n SER 39 CO 0.00 0.00 0.00 -0.13 -0.16 0.00 0.00 175.04 174.75 3gxx s ARG 40 N -3.11 1.81 2.96 4.33 1.81 -1.26 -5.06 118.95 120.43 3gxx s ARG 40 Ca 0.48 -1.50 0.00 0.00 -1.72 0.00 0.00 55.73 52.99 3gxx s ARG 40 Cb 0.41 -1.95 0.00 0.00 -0.45 0.00 0.00 34.95 32.96 3gxx s ARG 40 CO 0.07 0.39 0.00 0.41 -0.68 0.00 0.00 175.30 175.48 3gxx n GLY 41 N -0.17 0.97 0.30 -3.53 0.00 -1.26 -4.03 105.19 97.47 3gxx n GLY 41 Ca -0.09 -0.65 0.11 0.00 0.00 0.00 0.00 46.02 45.39 3gxx n GLY 41 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3gxx n ASP 42 N -3.22 1.59 -4.42 1.61 8.00 -1.26 -4.86 116.55 113.99 3gxx n ASP 42 Ca 0.00 -1.28 -0.33 0.00 0.71 0.00 0.00 54.79 53.89 3gxx n ASP 42 Cb 0.00 0.63 -0.13 0.00 -0.02 0.00 0.00 41.12 41.59 3gxx n ASP 42 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 3gxx s ASP 43 N -2.67 4.30 0.00 -2.24 1.01 -1.26 -4.96 116.67 110.85 3gxx s ASP 43 Ca 0.15 -0.25 0.24 0.00 0.71 0.00 0.00 52.55 53.41 3gxx s ASP 43 Cb 0.17 -1.63 0.58 0.00 1.01 0.00 0.00 42.92 43.06 3gxx s ASP 43 CO 0.67 0.18 1.48 0.00 0.21 0.00 0.00 175.17 177.71 3gxx n HIS 44 N 3.44 0.14 -4.56 4.23 1.44 -1.26 -4.58 115.22 114.08 3gxx n HIS 44 Ca -0.18 -0.07 -0.30 0.00 -2.01 0.00 0.00 57.72 55.16 3gxx n HIS 44 Cb 0.53 0.00 -0.13 0.00 0.12 0.00 0.00 29.99 30.51 3gxx n HIS 44 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 3gxx s LEU 45 N -1.81 2.48 0.09 2.39 1.43 -1.26 -1.56 118.68 120.44 3gxx s LEU 45 Ca 0.34 -0.57 -0.13 0.00 -1.03 0.00 0.00 54.13 52.74 3gxx s LEU 45 Cb 0.20 -1.41 0.02 0.00 0.03 0.00 0.00 46.19 45.03 3gxx s LEU 45 CO 0.31 0.22 0.30 0.00 0.23 0.00 0.00 176.35 177.40 3gxx s ALA 46 N -0.99 -0.61 -0.14 4.21 0.00 -0.34 -1.97 121.76 121.92 3gxx s ALA 46 Ca 0.15 -0.25 -0.06 0.00 0.00 0.00 0.00 51.96 51.79 3gxx s ALA 46 Cb -0.10 0.53 -0.04 0.00 0.00 0.00 0.00 23.12 23.51 3gxx s ALA 46 CO 0.06 -0.54 0.08 0.42 0.00 0.00 0.00 175.76 175.78 3gxx s ILE 47 N -3.55 5.00 -0.07 0.00 1.01 0.99 -0.65 121.20 123.93 3gxx s ILE 47 Ca 0.02 0.03 0.02 0.00 0.00 0.00 0.00 60.65 60.72 3gxx s ILE 47 Cb 0.02 -3.19 0.01 0.00 0.01 0.00 0.00 42.46 39.31 3gxx s ILE 47 CO -0.10 0.55 -0.13 -0.89 0.00 0.00 0.00 174.94 174.38 3gxx s THR 48 N -0.46 1.21 0.05 2.92 2.01 -0.67 -0.62 115.64 120.09 3gxx s THR 48 Ca 0.10 -0.52 -0.03 0.00 0.31 0.00 0.00 61.69 61.56 3gxx s THR 48 Cb -0.12 -1.10 -0.03 0.00 0.01 0.00 0.00 72.50 71.26 3gxx s THR 48 CO 0.02 0.37 0.02 -1.66 -0.69 0.00 0.00 174.62 172.69 3gxx s TRP 49 N 0.68 0.38 -0.29 4.92 1.48 -0.82 -0.86 118.94 124.43 3gxx s TRP 49 Ca -0.14 -0.84 -0.17 0.00 -1.06 0.00 0.00 56.10 53.88 3gxx s TRP 49 Cb -0.16 -0.28 -0.02 0.00 -1.16 0.00 0.00 33.47 31.85 3gxx s TRP 49 CO 0.04 -0.38 0.49 0.21 -4.06 0.00 0.00 176.95 173.25 3gxx s LYS 50 N -3.43 3.91 -0.09 3.25 2.20 0.11 -1.36 119.74 124.33 3gxx s LYS 50 Ca 0.02 0.12 -0.02 0.00 -0.36 0.00 0.00 55.97 55.73 3gxx s LYS 50 Cb 0.04 -3.71 -0.26 0.00 -1.51 0.00 0.00 37.83 32.40 3gxx s LYS 50 CO -0.08 -0.44 0.50 1.25 -0.36 0.00 0.00 175.35 176.21 3gxx h LEU 51 N 8.86 0.33 -7.96 5.43 5.85 -1.29 0.11 115.31 126.64 3gxx h LEU 51 Ca -0.29 -0.70 0.09 0.00 0.84 0.00 0.00 57.88 57.82 3gxx h LEU 51 Cb 1.14 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 42.04 3gxx h LEU 51 CO 0.72 1.63 0.46 -0.62 -0.34 0.00 0.00 178.44 180.29 3gxx s ASP 52 N -6.84 -0.00 -0.20 1.25 -1.08 -0.99 -4.82 116.67 103.99 3gxx s ASP 52 Ca -0.17 -0.85 -0.39 0.00 -0.52 0.00 0.00 52.55 50.62 3gxx s ASP 52 Cb 0.07 0.63 -0.16 0.00 -1.46 0.00 0.00 42.92 42.00 3gxx s ASP 52 CO 0.80 -1.26 1.66 1.17 0.52 0.00 0.00 175.17 178.05 3gxx n LYS 53 N -0.63 1.15 -1.69 4.34 4.81 -1.26 -1.38 118.16 123.49 3gxx n LYS 53 Ca -0.05 0.42 -0.19 0.00 -0.87 0.00 0.00 58.31 57.62 3gxx n LYS 53 Cb 0.60 -2.09 -0.07 0.00 0.02 0.00 0.00 35.03 33.48 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 4.75 -5.35 -3.91 3.14 2.03 -1.26 -4.97 116.55 110.97 3gxx n ASP 54 Ca 0.25 0.39 -0.19 0.00 0.52 0.00 0.00 54.79 55.76 3gxx n ASP 54 Cb 0.14 -4.52 -0.16 0.00 -0.72 0.00 0.00 41.12 35.86 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 -4.57 1.52 0.03 -2.67 2.96 -0.48 -5.10 118.68 110.36 3gxx s LEU 55 Ca 0.00 -0.12 0.00 0.00 -0.22 0.00 0.00 54.13 53.79 3gxx s LEU 55 Cb 0.00 -0.40 -0.02 0.00 0.50 0.00 0.00 46.19 46.27 3gxx s LEU 55 CO 0.00 -0.02 -0.03 -0.36 -1.32 0.00 0.00 176.35 174.62 3gxx s PHE 56 N 0.61 0.33 0.07 5.38 0.08 -1.26 -0.79 117.98 122.40 3gxx s PHE 56 Ca -0.08 -0.60 0.09 0.00 0.12 0.00 0.00 56.93 56.46 3gxx s PHE 56 Cb -0.11 -0.24 -0.03 0.00 -0.57 0.00 0.00 43.02 42.07 3gxx s PHE 56 CO 0.00 -0.21 -0.23 -0.65 -0.10 0.00 0.00 175.22 174.04 3gxx s GLN 57 N -1.81 1.81 -0.06 0.44 -1.52 -0.46 -4.86 119.66 113.20 3gxx s GLN 57 Ca -0.12 -1.12 0.01 0.00 -1.95 0.00 0.00 55.36 52.18 3gxx s GLN 57 Cb -0.08 -2.05 0.02 0.00 -0.22 0.00 0.00 33.01 30.68 3gxx s GLN 57 CO -0.02 0.51 -0.08 -1.01 -0.25 0.00 0.00 175.29 174.43 3gxx s HIS 58 N -0.94 1.13 -0.00 0.91 3.76 -1.26 -1.94 115.29 116.95 3gxx s HIS 58 Ca 0.14 -0.40 0.03 0.00 -0.15 0.00 0.00 55.06 54.68 3gxx s HIS 58 Cb -0.10 -0.90 -0.01 0.00 1.11 0.00 0.00 32.58 32.68 3gxx s HIS 58 CO 0.05 -0.26 -0.10 0.08 -0.85 0.00 0.00 174.74 173.66 3gxx s VAL 59 N 0.87 0.78 0.33 -0.90 1.01 0.21 -4.99 120.40 117.71 3gxx s VAL 59 Ca -0.11 -0.49 -0.27 0.00 0.00 0.00 0.00 61.98 61.11 3gxx s VAL 59 Cb -0.15 -0.66 -0.09 0.00 0.00 0.00 0.00 36.38 35.47 3gxx s VAL 59 CO 0.01 0.17 1.08 -1.81 0.00 0.00 0.00 175.10 174.55 3gxx s ASP 60 N -0.36 7.04 -0.24 3.32 1.01 -1.26 -0.00 116.67 126.18 3gxx s ASP 60 Ca 0.03 2.18 -0.05 0.00 0.71 0.00 0.00 52.55 55.42 3gxx s ASP 60 Cb -0.04 -2.61 -0.01 0.00 1.01 0.00 0.00 42.92 41.27 3gxx s ASP 60 CO -0.00 -0.30 -0.01 -0.63 0.21 0.00 0.00 175.17 174.44 3gxx s ILE 61 N -1.37 3.57 0.07 0.77 1.01 -0.83 -4.58 121.20 119.84 3gxx s ILE 61 Ca 0.50 -0.49 -0.17 0.00 0.00 0.00 0.00 60.65 60.49 3gxx s ILE 61 Cb -0.28 -2.67 -0.06 0.00 0.01 0.00 0.00 42.46 39.45 3gxx s ILE 61 CO 0.36 0.35 0.52 -1.10 0.00 0.00 0.00 174.94 175.06 3gxx s GLN 62 N 1.50 4.06 0.34 2.79 -0.21 -0.57 -4.23 119.66 123.34 3gxx s GLN 62 Ca 0.05 0.58 0.08 0.00 0.02 0.00 0.00 55.36 56.09 3gxx s GLN 62 Cb -0.15 -3.16 -0.04 0.00 1.00 0.00 0.00 33.01 30.67 3gxx s GLN 62 CO -0.02 0.62 0.20 -1.21 -2.12 0.00 0.00 175.29 172.76 3gxx s GLU 63 N -1.32 2.50 0.00 2.91 2.02 -1.26 -0.19 118.70 123.36 3gxx s GLU 63 Ca 0.30 -1.46 -0.02 0.00 0.02 0.00 0.00 54.97 53.80 3gxx s GLU 63 Cb -0.18 -2.28 -0.01 0.00 0.10 0.00 0.00 34.13 31.76 3gxx s GLU 63 CO 0.17 0.09 -0.04 0.39 0.02 0.00 0.00 175.26 175.90 3gxx n GLU 65 N -1.24 0.06 -0.96 1.61 -0.58 -1.26 -4.99 120.64 113.27 3gxx n GLU 65 Ca -0.02 0.02 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 3gxx n GLU 65 Cb 0.61 -0.39 0.00 0.00 -0.57 0.00 0.00 31.44 31.09 3gxx n GLU 65 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3gxx n LYS 66 N -2.94 -1.15 0.00 3.49 4.76 -1.26 -4.23 118.16 116.84 3gxx n LYS 66 Ca -0.02 0.29 0.00 0.00 -2.87 0.00 0.00 58.31 55.71 3gxx n LYS 66 Cb 0.06 -4.23 0.00 0.00 -1.84 0.00 0.00 35.03 29.02 3gxx n LYS 66 CO 0.00 0.00 0.00 -1.91 -1.37 0.00 0.00 177.40 174.12 3gxx n GLU 67 N -0.60 0.00 0.00 1.97 4.07 -1.26 -5.13 120.64 119.70 3gxx n GLU 67 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 3gxx n GLU 67 Cb 0.29 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.67 3gxx n GLU 67 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 3gxx n GLY 73 N 0.02 0.00 3.05 8.31 0.00 -1.26 -5.30 105.19 110.01 3gxx n GLY 73 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 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 0.00 0.57 0.02 1.61 1.02 -1.26 -4.80 119.74 116.90 3gxx s LYS 74 Ca 0.00 -0.62 0.04 0.00 0.02 0.00 0.00 55.97 55.41 3gxx s LYS 74 Cb 0.00 -0.43 -0.03 0.00 -0.52 0.00 0.00 37.83 36.85 3gxx s LYS 74 CO 0.00 0.10 -0.07 0.54 -0.92 0.00 0.00 175.35 174.99 3gxx s VAL 75 N -0.99 3.60 -0.19 3.17 0.11 -1.26 -1.47 120.40 123.37 3gxx s VAL 75 Ca -0.05 -0.85 -0.08 0.00 -2.93 0.00 0.00 61.98 58.07 3gxx s VAL 75 Cb -0.08 -2.58 -0.04 0.00 -1.53 0.00 0.00 36.38 32.15 3gxx s VAL 75 CO 0.00 0.35 0.09 -0.76 -3.33 0.00 0.00 175.10 171.46 3gxx s LEU 76 N -1.53 3.95 -0.15 2.54 1.43 0.19 -4.25 118.68 120.86 3gxx s LEU 76 Ca 0.18 0.12 0.01 0.00 -1.03 0.00 0.00 54.13 53.41 3gxx s LEU 76 Cb -0.11 -2.01 0.01 0.00 0.03 0.00 0.00 46.19 44.10 3gxx s LEU 76 CO 0.08 0.16 -0.19 -0.69 0.23 0.00 0.00 176.35 175.94 3gxx s VAL 77 N 0.46 2.28 -0.19 -1.59 1.01 0.73 0.13 120.40 123.23 3gxx s VAL 77 Ca 0.05 -0.90 0.00 0.00 0.00 0.00 0.00 61.98 61.13 3gxx s VAL 77 Cb -0.12 -1.94 0.05 0.00 0.00 0.00 0.00 36.38 34.37 3gxx s VAL 77 CO -0.00 0.53 -0.06 -0.69 0.00 0.00 0.00 175.10 174.88 3gxx s VAL 78 N 0.92 1.31 -1.24 2.92 1.01 0.75 -1.51 120.40 124.56 3gxx s VAL 78 Ca -0.04 -0.85 -0.09 0.00 0.00 0.00 0.00 61.98 60.99 3gxx s VAL 78 Cb -0.15 -1.50 -0.01 0.00 0.00 0.00 0.00 36.38 34.72 3gxx s VAL 78 CO -0.03 0.07 0.69 -0.62 0.00 0.00 0.00 175.10 175.21 3gxx n GLU 79 N 4.79 -2.75 -3.52 2.72 -0.58 -1.26 -2.08 120.64 117.95 3gxx n GLU 79 Ca -0.13 0.51 -0.20 0.00 -0.42 0.00 0.00 57.16 56.93 3gxx n GLU 79 Cb 0.47 -4.61 0.06 0.00 -0.57 0.00 0.00 31.44 26.78 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 -1.69 -0.56 3.40 0.62 0.00 -1.26 -5.03 105.19 100.66 3gxx n GLY 80 Ca -0.20 0.25 -0.10 0.00 0.00 0.00 0.00 46.02 45.97 3gxx n GLY 80 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3gxx s GLN 81 N -5.46 0.52 -0.03 1.61 2.00 -0.88 -5.17 119.66 112.24 3gxx s GLN 81 Ca 0.14 0.90 0.01 0.00 -2.00 0.00 0.00 55.36 54.42 3gxx s GLN 81 Cb -0.03 0.08 -0.03 0.00 0.80 0.00 0.00 33.01 33.83 3gxx s GLN 81 CO 0.78 -0.14 -0.03 1.03 -0.50 0.00 0.00 175.29 176.42 3gxx s ARG 82 N 1.26 2.74 0.02 1.67 0.52 -1.26 -0.18 118.95 123.73 3gxx s ARG 82 Ca -0.08 -0.59 -0.01 0.00 -0.52 0.00 0.00 55.73 54.53 3gxx s ARG 82 Cb -0.07 -2.62 -0.02 0.00 0.52 0.00 0.00 34.95 32.76 3gxx s ARG 82 CO -0.12 0.64 -0.00 0.71 0.02 0.00 0.00 175.30 176.55 3gxx s TYR 83 N -0.96 0.22 -0.15 -0.53 2.02 0.12 -4.97 117.35 113.10 3gxx s TYR 83 Ca 0.16 -0.47 0.17 0.00 -0.37 0.00 0.00 57.07 56.56 3gxx s TYR 83 Cb -0.11 -0.17 -0.04 0.00 -0.40 0.00 0.00 41.96 41.24 3gxx s TYR 83 CO 0.06 -0.21 1.09 0.45 -1.57 0.00 0.00 175.55 175.37 3gxx h HIS 84 N 4.58 0.00 -3.98 2.71 3.86 -1.86 0.53 115.15 120.99 3gxx h HIS 84 Ca -0.32 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 58.76 3gxx h HIS 84 Cb 1.21 0.00 -0.18 0.00 1.06 0.00 0.00 27.41 29.50 3gxx h HIS 84 CO 0.65 0.49 -0.62 -0.51 0.86 0.00 0.00 177.93 178.80 3gxx s ASP 85 N -6.00 0.29 0.18 2.45 1.01 -1.26 -4.04 116.67 109.29 3gxx s ASP 85 Ca 0.00 -0.67 -0.09 0.00 0.71 0.00 0.00 52.55 52.50 3gxx s ASP 85 Cb 0.08 0.19 0.07 0.00 1.01 0.00 0.00 42.92 44.27 3gxx s ASP 85 CO 0.78 -0.48 1.66 0.25 0.21 0.00 0.00 175.17 177.59 3gxx h LEU 86 N 3.75 1.04 -0.78 1.23 5.85 -1.95 -3.18 115.31 121.27 3gxx h LEU 86 Ca -0.33 -0.28 0.15 0.00 0.84 0.00 0.00 57.88 58.26 3gxx h LEU 86 Cb 1.18 -0.28 -0.15 0.00 0.37 0.00 0.00 40.66 41.78 3gxx h LEU 86 CO 0.53 1.06 -0.23 0.44 -0.34 0.00 0.00 178.44 179.90 3gxx h ASP 87 N 0.98 -0.83 -0.26 1.25 3.32 -1.95 0.12 116.42 119.04 3gxx h ASP 87 Ca 0.18 0.24 -0.01 0.00 0.02 0.00 0.00 57.03 57.46 3gxx h ASP 87 Cb 0.49 0.52 -0.02 0.00 0.22 0.00 0.00 39.33 40.55 3gxx h ASP 87 CO 0.02 -0.27 0.13 1.56 -1.72 0.00 0.00 179.24 178.97 3gxx h GLN 88 N -0.02 0.41 -0.12 3.56 4.20 -1.97 -0.83 115.11 120.33 3gxx h GLN 88 Ca 0.36 -0.04 -0.04 0.00 0.06 0.00 0.00 58.65 58.99 3gxx h GLN 88 Cb 0.58 -0.08 -0.00 0.00 0.30 0.00 0.00 27.48 28.27 3gxx h GLN 88 CO -0.81 0.33 -0.06 0.82 -0.67 0.00 0.00 178.83 178.43 3gxx h ILE 89 N 0.41 1.32 -0.83 2.54 2.04 -0.91 -2.52 117.51 119.57 3gxx h ILE 89 Ca 0.10 -1.11 0.02 0.00 1.00 0.00 0.00 64.86 64.88 3gxx h ILE 89 Cb 0.06 1.80 -0.05 0.00 -0.74 0.00 0.00 36.82 37.90 3gxx h ILE 89 CO -0.01 0.32 0.54 0.40 0.00 0.00 0.00 178.15 179.39 3gxx h ILE 90 N -0.10 1.17 -0.65 -0.67 1.08 -0.73 0.50 117.51 118.12 3gxx h ILE 90 Ca 0.03 -0.37 0.08 0.00 -0.39 0.00 0.00 64.86 64.21 3gxx h ILE 90 Cb 0.53 0.00 -0.07 0.00 -3.07 0.00 0.00 36.82 34.22 3gxx h ILE 90 CO 0.02 0.20 0.31 0.58 -0.69 0.00 0.00 178.15 178.56 3gxx h VAL 91 N 1.08 0.86 -0.24 1.67 2.07 -1.05 -1.64 116.25 119.00 3gxx h VAL 91 Ca 0.32 -0.19 -0.18 0.00 0.82 0.00 0.00 66.70 67.47 3gxx h VAL 91 Cb -0.06 0.27 0.00 0.00 -1.52 0.00 0.00 31.29 29.98 3gxx h VAL 91 CO -0.09 0.10 -0.54 -0.33 0.02 0.00 0.00 177.57 176.73 3gxx h GLU 92 N 0.54 0.78 0.00 1.57 5.08 -0.51 -1.81 114.58 120.24 3gxx h GLU 92 Ca 0.31 -0.53 0.00 0.00 -1.00 0.00 0.00 59.36 58.14 3gxx h GLU 92 Cb 0.31 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.64 3gxx h GLU 92 CO -0.25 1.15 0.00 0.66 -1.00 0.00 0.00 179.01 179.57 3gxx n TYR 93 N -4.07 0.26 -0.00 4.33 4.02 -0.43 -0.84 117.16 120.42 3gxx n TYR 93 Ca -0.05 0.09 -0.22 0.00 -0.01 0.00 0.00 57.90 57.71 3gxx n TYR 93 Cb 0.62 -0.65 -0.14 0.00 -0.02 0.00 0.00 39.34 39.16 3gxx n TYR 93 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 176.86 175.78 3gxx h LEU 94 N 0.00 0.36 -0.72 7.72 3.38 -1.02 -3.06 115.31 121.97 3gxx h LEU 94 Ca 0.00 -0.86 0.05 0.00 0.09 0.00 0.00 57.88 57.17 3gxx h LEU 94 Cb 0.40 -0.12 -0.05 0.00 0.09 0.00 0.00 40.66 40.98 3gxx h LEU 94 CO 0.00 1.74 0.43 1.56 0.09 0.00 0.00 178.44 182.26 3gxx h GLN 95 N -0.19 0.77 -0.14 1.13 4.20 -1.20 0.20 115.11 119.89 3gxx h GLN 95 Ca -0.38 -0.05 0.02 0.00 0.06 0.00 0.00 58.65 58.31 3gxx h GLN 95 Cb 1.86 -0.17 -0.04 0.00 0.30 0.00 0.00 27.48 29.43 3gxx h GLN 95 CO 0.04 0.51 -0.29 -0.97 -0.67 0.00 0.00 178.83 177.45 3gxx h ASN 96 N 0.79 -0.96 -0.59 1.46 -1.24 -1.11 0.75 115.58 114.69 3gxx h ASN 96 Ca 0.31 0.12 0.11 0.00 0.71 0.00 0.00 56.30 57.56 3gxx h ASN 96 Cb 0.14 0.38 -0.09 0.00 0.73 0.00 0.00 38.32 39.49 3gxx h ASN 96 CO -0.16 -0.24 0.09 0.50 -1.29 0.00 0.00 177.43 176.33 3gxx h LYS 97 N -0.26 0.21 0.00 6.67 3.64 -1.35 0.11 116.57 125.59 3gxx h LYS 97 Ca 0.03 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.36 3gxx h LYS 97 Cb 0.34 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.11 3gxx h LYS 97 CO -0.27 0.14 -0.15 0.82 -2.27 0.00 0.00 179.45 177.72 3gxx h ILE 98 N 0.22 0.61 0.00 2.00 2.04 -0.42 -2.31 117.51 119.65 3gxx h ILE 98 Ca 0.31 -0.64 -0.17 0.00 1.00 0.00 0.00 64.86 65.36 3gxx h ILE 98 Cb 0.47 1.41 -0.02 0.00 -0.74 0.00 0.00 36.82 37.93 3gxx h ILE 98 CO -0.42 0.14 -0.79 0.03 0.00 0.00 0.00 178.15 177.10 3gxx h ARG 99 N 0.00 0.00 -1.06 2.37 3.08 0.17 -3.22 114.38 115.72 3gxx h ARG 99 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3gxx h ARG 99 Cb 0.40 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.45 3gxx h ARG 99 CO 0.02 0.79 0.00 1.28 -1.07 0.00 0.00 179.97 180.99 3gxx n LEU 100 N -3.46 2.59 -3.01 3.04 4.77 -0.66 -4.25 117.00 116.01 3gxx n LEU 100 Ca -0.00 -1.29 -0.03 0.00 -0.03 0.00 0.00 56.01 54.65 3gxx n LEU 100 Cb 0.80 -0.46 -0.01 0.00 -2.33 0.00 0.00 43.42 41.42 3gxx n LEU 100 CO 0.44 0.44 0.08 -0.22 -1.33 0.00 0.00 177.39 176.80 3gxx s LEU 101 N 0.00 -1.33 0.00 2.23 0.20 -1.22 -5.07 118.68 113.50 3gxx s LEU 101 Ca 0.00 -1.36 0.00 0.00 0.69 0.00 0.00 54.13 53.46 3gxx s LEU 101 Cb 0.00 1.79 0.00 0.00 -0.43 0.00 0.00 46.19 47.55 3gxx s LEU 101 CO 0.00 -0.12 0.00 0.59 -0.29 0.00 0.00 176.35 176.53