#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 0.00 0.00 7.33 -0.00 -1.26 -1.28 115.22 120.01 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 -0.01 0.00 0.00 -0.00 0.00 0.00 29.99 29.98 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 0.41 0.00 -0.34 1.57 -0.00 -1.26 -2.15 115.22 113.45 3gxx n HIS 5 Ca 0.00 0.00 -0.00 0.00 0.46 0.00 0.00 57.72 58.18 3gxx n HIS 5 Cb 0.00 0.00 0.16 0.00 -0.12 0.00 0.00 29.99 30.03 3gxx n HIS 5 CO 0.00 0.00 0.00 -0.09 0.46 0.00 0.00 176.34 176.71 3gxx h ARG 6 N 0.00 1.20 0.03 1.57 9.65 -1.60 -2.54 114.38 122.69 3gxx h ARG 6 Ca 0.00 -0.07 -0.00 0.00 -1.10 0.00 0.00 59.98 58.81 3gxx h ARG 6 Cb 0.00 -0.27 0.00 0.00 -1.39 0.00 0.00 29.97 28.31 3gxx h ARG 6 CO 0.00 0.80 -0.02 0.28 2.80 0.00 0.00 179.97 183.83 3gxx h VAL 7 N 1.24 1.33 -0.03 0.20 2.07 -1.70 -2.86 116.25 116.50 3gxx h VAL 7 Ca 0.36 -1.20 -0.14 0.00 0.82 0.00 0.00 66.70 66.54 3gxx h VAL 7 Cb -0.07 2.12 -0.02 0.00 -1.52 0.00 0.00 31.29 31.81 3gxx h VAL 7 CO -0.10 0.30 -0.63 0.16 0.02 0.00 0.00 177.57 177.32 3gxx h ILE 8 N -0.58 1.43 -0.15 4.57 -0.00 -1.82 -2.30 117.51 118.67 3gxx h ILE 8 Ca -0.00 -2.11 0.00 0.00 -0.00 0.00 0.00 64.86 62.75 3gxx h ILE 8 Cb 0.53 2.11 0.00 0.00 -0.00 0.00 0.00 36.82 39.46 3gxx h ILE 8 CO 0.01 0.61 0.00 0.59 -0.00 0.00 0.00 178.15 179.36 3gxx n ASN 9 N -3.82 1.91 -4.68 2.16 5.03 -0.96 -4.85 115.26 110.06 3gxx n ASN 9 Ca -0.02 -1.71 -0.45 0.00 0.87 0.00 0.00 54.58 53.28 3gxx n ASN 9 Cb 0.63 -0.09 -0.03 0.00 -1.02 0.00 0.00 39.78 39.27 3gxx n ASN 9 CO 0.00 0.00 0.00 1.57 -1.83 0.00 0.00 177.26 177.00 3gxx n HIS 10 N 0.48 2.24 -0.04 3.10 -0.00 -0.87 -4.87 115.22 115.27 3gxx n HIS 10 Ca 0.17 0.39 0.23 0.00 0.46 0.00 0.00 57.72 58.98 3gxx n HIS 10 Cb 0.38 -2.48 0.72 0.00 -0.12 0.00 0.00 29.99 28.49 3gxx n HIS 10 CO 0.00 0.00 0.00 -1.35 0.46 0.00 0.00 176.34 175.45 3gxx h PRO 11 N 4.50 0.00 -0.01 1.57 0.11 -1.91 0.16 132.00 136.43 3gxx h PRO 11 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3gxx h PRO 11 Cb 1.27 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.38 3gxx h PRO 11 CO 0.78 0.00 -0.35 0.66 -0.21 0.00 0.00 178.00 178.88 3gxx n TYR 12 N -4.18 0.00 -2.80 0.65 4.02 -1.26 -4.77 117.16 108.81 3gxx n TYR 12 Ca 0.12 0.00 -0.42 0.00 -0.01 0.00 0.00 57.90 57.59 3gxx n TYR 12 Cb 0.74 -0.15 -0.03 0.00 -0.02 0.00 0.00 39.34 39.87 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 -2.65 3.20 -0.09 -0.72 5.04 0.04 -1.26 117.35 120.92 3gxx s TYR 13 Ca 0.20 1.04 0.03 0.00 -2.44 0.00 0.00 57.07 55.90 3gxx s TYR 13 Cb 0.19 -3.40 -0.02 0.00 0.35 0.00 0.00 41.96 39.08 3gxx s TYR 13 CO 0.58 -0.63 -0.17 -0.06 -1.34 0.00 0.00 175.55 173.94 3gxx s PHE 14 N 3.24 2.68 -0.89 4.97 0.08 0.91 -4.77 117.98 124.20 3gxx s PHE 14 Ca 0.39 -0.52 -0.06 0.00 0.12 0.00 0.00 56.93 56.85 3gxx s PHE 14 Cb -0.14 -1.71 -0.09 0.00 -0.57 0.00 0.00 43.02 40.51 3gxx s PHE 14 CO 0.13 -0.09 2.41 -0.35 -0.10 0.00 0.00 175.22 177.21 3gxx n PRO 15 N 3.00 2.31 -4.07 0.24 -0.04 -1.26 -3.76 135.00 131.41 3gxx n PRO 15 Ca -0.18 -1.47 -0.30 0.00 -0.04 0.00 0.00 63.50 61.51 3gxx n PRO 15 Cb 0.52 -2.41 -0.07 0.00 -0.04 0.00 0.00 33.50 31.51 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 2.78 3.14 0.51 0.54 0.08 -1.26 -4.85 117.98 118.91 3gxx s PHE 16 Ca 0.48 0.06 -0.09 0.00 0.12 0.00 0.00 56.93 57.50 3gxx s PHE 16 Cb 0.14 -1.61 0.12 0.00 -0.57 0.00 0.00 43.02 41.10 3gxx s PHE 16 CO -0.03 0.51 0.68 0.27 -0.10 0.00 0.00 175.22 176.55 3gxx n ASN 17 N 0.51 -0.01 -0.06 1.36 0.23 -1.26 -0.97 115.26 115.06 3gxx n ASN 17 Ca -0.09 -1.23 -0.13 0.00 -0.53 0.00 0.00 54.58 52.60 3gxx n ASN 17 Cb 0.52 -0.52 -0.06 0.00 -2.08 0.00 0.00 39.78 37.63 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 -0.93 0.46 0.28 4.83 0.00 -2.00 -1.55 103.07 104.16 3gxx h GLY 18 Ca -0.22 -0.47 0.08 0.00 0.00 0.00 0.00 47.33 46.72 3gxx h GLY 18 CO 0.15 0.42 -0.06 1.70 0.00 0.00 0.00 176.54 178.76 3gxx h LYS 19 N 0.08 0.03 -0.34 4.80 3.64 -1.98 -1.66 116.57 121.16 3gxx h LYS 19 Ca 0.03 -0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 59.28 3gxx h LYS 19 Cb 0.70 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.50 3gxx h LYS 19 CO 0.04 0.02 -0.30 1.96 -2.27 0.00 0.00 179.45 178.91 3gxx h GLN 20 N 0.03 0.72 -0.48 1.90 4.20 -1.92 -0.78 115.11 118.79 3gxx h GLN 20 Ca 0.19 -0.32 0.02 0.00 0.06 0.00 0.00 58.65 58.60 3gxx h GLN 20 Cb 0.28 -0.02 -0.03 0.00 0.30 0.00 0.00 27.48 28.02 3gxx h GLN 20 CO -0.37 0.92 0.29 0.00 -0.67 0.00 0.00 178.83 179.01 3gxx h ALA 21 N 1.06 0.61 -0.17 3.87 0.00 -1.10 0.15 119.26 123.67 3gxx h ALA 21 Ca 0.07 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.01 3gxx h ALA 21 Cb 0.81 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 18.39 3gxx h ALA 21 CO 0.07 0.00 -0.15 0.93 0.00 0.00 0.00 179.25 180.10 3gxx h GLU 22 N 0.59 -0.16 -0.46 0.00 5.08 -1.01 -0.25 114.58 118.36 3gxx h GLU 22 Ca 0.18 0.01 0.07 0.00 -1.00 0.00 0.00 59.36 58.63 3gxx h GLU 22 Cb -0.02 0.04 -0.06 0.00 0.50 0.00 0.00 28.75 29.21 3gxx h GLU 22 CO -0.07 -0.11 0.12 -0.44 -1.00 0.00 0.00 179.01 177.51 3gxx h ASP 23 N -0.17 0.06 -0.64 1.42 3.32 -0.50 -1.41 116.42 118.51 3gxx h ASP 23 Ca 0.11 0.07 -0.02 0.00 0.02 0.00 0.00 57.03 57.21 3gxx h ASP 23 Cb 0.33 0.09 -0.03 0.00 0.22 0.00 0.00 39.33 39.93 3gxx h ASP 23 CO -0.27 0.07 0.32 0.22 -1.72 0.00 0.00 179.24 177.85 3gxx h TYR 24 N 0.26 0.93 0.00 4.55 3.20 -0.50 -2.85 116.97 122.56 3gxx h TYR 24 Ca 0.23 -0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.06 3gxx h TYR 24 Cb 0.27 -0.29 0.00 0.00 1.54 0.00 0.00 36.73 38.25 3gxx h TYR 24 CO -0.20 0.68 0.00 -0.07 -1.64 0.00 0.00 178.16 176.93 3gxx h LEU 25 N 0.93 0.00 -0.91 2.82 3.38 -0.02 -3.22 115.31 118.29 3gxx h LEU 25 Ca 0.23 0.00 0.12 0.00 0.09 0.00 0.00 57.88 58.32 3gxx h LEU 25 Cb 0.09 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 40.76 3gxx h LEU 25 CO -0.03 0.00 0.54 0.03 0.09 0.00 0.00 178.44 179.07 3gxx h ARG 26 N 0.00 0.82 -0.15 1.13 3.08 -1.09 -0.66 114.38 117.51 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 0.53 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.39 3gxx h ARG 26 CO 0.00 0.54 0.00 -1.13 -1.07 0.00 0.00 179.97 178.31 3gxx n SER 27 N -4.72 1.64 -2.70 7.04 3.41 -1.22 -4.88 113.62 112.20 3gxx n SER 27 Ca 0.17 -1.69 -0.05 0.00 -0.26 0.00 0.00 58.87 57.04 3gxx n SER 27 Cb 0.35 -0.10 0.02 0.00 -0.26 0.00 0.00 64.21 64.23 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 0.30 0.76 -3.81 4.33 4.76 -0.25 -5.13 118.16 119.12 3gxx n LYS 28 Ca 0.16 -0.75 -0.21 0.00 -2.87 0.00 0.00 58.31 54.64 3gxx n LYS 28 Cb 0.33 -0.09 -0.04 0.00 -1.84 0.00 0.00 35.03 33.39 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 -2.78 2.60 0.10 1.97 2.02 -1.26 -5.03 118.70 116.32 3gxx s GLU 29 Ca 0.16 -1.42 -0.35 0.00 0.02 0.00 0.00 54.97 53.38 3gxx s GLU 29 Cb -0.01 -2.38 -0.15 0.00 0.10 0.00 0.00 34.13 31.68 3gxx s GLU 29 CO 0.10 0.02 1.51 0.54 0.02 0.00 0.00 175.26 177.45 3gxx n ARG 30 N -1.38 1.71 0.00 1.61 1.74 -1.26 -1.68 116.66 117.40 3gxx n ARG 30 Ca -0.01 0.62 0.00 0.00 -0.77 0.00 0.00 57.85 57.69 3gxx n ARG 30 Cb 0.61 -2.34 0.00 0.00 -1.02 0.00 0.00 32.46 29.71 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 3.15 2.30 3.69 -0.13 0.00 0.50 -4.92 105.19 109.78 3gxx n GLY 31 Ca 0.18 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.90 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 -1.72 3.21 0.13 1.61 1.01 -0.68 -4.55 116.67 115.68 3gxx s ASP 32 Ca 0.00 1.98 -0.25 0.00 0.71 0.00 0.00 52.55 54.99 3gxx s ASP 32 Cb 0.00 -2.50 0.07 0.00 1.01 0.00 0.00 42.92 41.50 3gxx s ASP 32 CO 0.00 -2.88 0.81 0.72 0.21 0.00 0.00 175.17 174.02 3gxx s PHE 33 N -2.72 -0.31 0.06 4.23 -0.12 -1.26 -1.18 117.98 116.67 3gxx s PHE 33 Ca 0.65 0.06 0.02 0.00 -0.05 0.00 0.00 56.93 57.61 3gxx s PHE 33 Cb -0.21 0.60 -0.03 0.00 -0.63 0.00 0.00 43.02 42.75 3gxx s PHE 33 CO 0.58 -0.82 -0.08 0.14 -0.05 0.00 0.00 175.22 175.00 3gxx s VAL 34 N -3.46 0.61 0.01 -2.49 -7.23 -0.66 -5.00 120.40 102.18 3gxx s VAL 34 Ca 0.07 -1.38 -0.22 0.00 -1.81 0.00 0.00 61.98 58.64 3gxx s VAL 34 Cb -0.02 -0.99 -0.05 0.00 0.56 0.00 0.00 36.38 35.88 3gxx s VAL 34 CO -0.04 -0.55 0.66 -0.63 -0.31 0.00 0.00 175.10 174.23 3gxx s ILE 35 N -2.14 4.84 0.28 -0.62 -1.09 -0.39 -1.60 121.20 120.48 3gxx s ILE 35 Ca -0.02 1.38 0.03 0.00 -2.23 0.00 0.00 60.65 59.81 3gxx s ILE 35 Cb -0.05 -4.00 -0.01 0.00 -1.58 0.00 0.00 42.46 36.83 3gxx s ILE 35 CO -0.01 0.40 0.31 -2.11 -1.23 0.00 0.00 174.94 172.30 3gxx n ARG 36 N 2.75 0.45 -3.12 2.79 1.85 -0.12 -0.07 116.66 121.20 3gxx n ARG 36 Ca -0.05 -2.51 -0.19 0.00 -1.00 0.00 0.00 57.85 54.10 3gxx n ARG 36 Cb 0.51 2.22 0.01 0.00 -1.05 0.00 0.00 32.46 34.14 3gxx n ARG 36 CO 0.00 0.00 0.00 1.14 -0.01 0.00 0.00 177.63 178.76 3gxx s GLN 37 N -2.88 2.92 -0.16 2.89 -2.07 -0.14 -1.28 119.66 118.93 3gxx s GLN 37 Ca 0.28 -0.99 -0.05 0.00 -1.82 0.00 0.00 55.36 52.78 3gxx s GLN 37 Cb 0.00 -2.72 0.08 0.00 -1.09 0.00 0.00 33.01 29.29 3gxx s GLN 37 CO 0.20 -0.21 0.31 0.45 -1.32 0.00 0.00 175.29 174.72 3gxx s SER 38 N -4.28 0.25 -0.47 12.60 0.15 -0.75 -4.34 113.70 116.86 3gxx s SER 38 Ca 0.51 0.62 -0.02 0.00 0.70 0.00 0.00 55.95 57.76 3gxx s SER 38 Cb -0.10 0.88 0.23 0.00 -1.71 0.00 0.00 66.02 65.33 3gxx s SER 38 CO 0.34 -0.25 2.23 -1.20 1.20 0.00 0.00 173.24 175.56 3gxx n SER 39 N 5.36 6.82 -0.05 5.45 7.64 -1.26 -4.23 113.62 133.35 3gxx n SER 39 Ca -0.06 -3.32 -0.04 0.00 1.01 0.00 0.00 58.87 56.46 3gxx n SER 39 Cb 0.50 -1.09 -0.01 0.00 -1.01 0.00 0.00 64.21 62.59 3gxx n SER 39 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3gxx n ARG 40 N 0.16 0.34 0.00 1.43 5.12 -1.26 -5.11 116.66 117.34 3gxx n ARG 40 Ca 0.44 0.44 0.00 0.00 -1.93 0.00 0.00 57.85 56.80 3gxx n ARG 40 Cb 0.56 -1.44 0.00 0.00 -1.16 0.00 0.00 32.46 30.42 3gxx n ARG 40 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3gxx n GLY 41 N 1.64 0.85 0.00 -0.13 0.00 -1.26 -4.98 105.19 101.30 3gxx n GLY 41 Ca -0.06 0.00 0.02 0.00 0.00 0.00 0.00 46.02 45.99 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 0.00 0.00 -4.17 1.61 8.00 -1.26 -5.03 116.55 115.70 3gxx n ASP 42 Ca 0.00 -1.72 -0.27 0.00 0.71 0.00 0.00 54.79 53.51 3gxx n ASP 42 Cb 0.00 0.00 -0.16 0.00 -0.02 0.00 0.00 41.12 40.94 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 -1.21 2.36 0.00 -2.24 1.01 -1.26 -4.94 116.67 110.39 3gxx s ASP 43 Ca 0.07 -0.39 0.23 0.00 0.71 0.00 0.00 52.55 53.17 3gxx s ASP 43 Cb 0.03 -0.61 0.06 0.00 1.01 0.00 0.00 42.92 43.41 3gxx s ASP 43 CO 0.05 0.18 1.13 0.00 0.21 0.00 0.00 175.17 176.75 3gxx n HIS 44 N 3.04 0.00 -4.19 4.23 1.44 -1.26 -4.41 115.22 114.07 3gxx n HIS 44 Ca -0.18 0.00 -0.29 0.00 -2.01 0.00 0.00 57.72 55.24 3gxx n HIS 44 Cb 0.53 -0.01 -0.09 0.00 0.12 0.00 0.00 29.99 30.54 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 -2.46 3.21 0.12 2.39 1.43 -1.26 -1.82 118.68 120.30 3gxx s LEU 45 Ca 0.19 -0.33 -0.14 0.00 -1.03 0.00 0.00 54.13 52.82 3gxx s LEU 45 Cb 0.18 -1.96 0.02 0.00 0.03 0.00 0.00 46.19 44.47 3gxx s LEU 45 CO 0.56 0.16 0.35 0.00 0.23 0.00 0.00 176.35 177.64 3gxx s ALA 46 N -1.33 -0.71 -0.12 4.21 0.00 -0.41 -2.15 121.76 121.25 3gxx s ALA 46 Ca 0.24 -0.24 -0.04 0.00 0.00 0.00 0.00 51.96 51.92 3gxx s ALA 46 Cb -0.11 0.66 -0.04 0.00 0.00 0.00 0.00 23.12 23.63 3gxx s ALA 46 CO 0.16 -0.62 0.04 0.42 0.00 0.00 0.00 175.76 175.76 3gxx s ILE 47 N -3.83 4.60 -0.06 0.00 1.01 0.11 -0.94 121.20 122.09 3gxx s ILE 47 Ca 0.04 -0.13 0.03 0.00 0.00 0.00 0.00 60.65 60.60 3gxx s ILE 47 Cb 0.03 -2.99 0.00 0.00 0.01 0.00 0.00 42.46 39.51 3gxx s ILE 47 CO -0.11 0.56 -0.16 -0.89 0.00 0.00 0.00 174.94 174.35 3gxx s THR 48 N -0.50 1.37 0.06 2.92 2.01 -0.63 -0.28 115.64 120.60 3gxx s THR 48 Ca 0.10 -0.65 -0.04 0.00 0.31 0.00 0.00 61.69 61.40 3gxx s THR 48 Cb -0.12 -1.21 -0.02 0.00 0.01 0.00 0.00 72.50 71.16 3gxx s THR 48 CO 0.02 0.40 0.07 -1.66 -0.69 0.00 0.00 174.62 172.76 3gxx s TRP 49 N 0.33 0.35 -0.34 4.92 1.48 -0.68 -1.65 118.94 123.35 3gxx s TRP 49 Ca -0.10 -0.84 -0.18 0.00 -1.06 0.00 0.00 56.10 53.92 3gxx s TRP 49 Cb -0.14 -0.24 -0.01 0.00 -1.16 0.00 0.00 33.47 31.92 3gxx s TRP 49 CO 0.04 -0.44 0.51 0.21 -4.06 0.00 0.00 176.95 173.21 3gxx s LYS 50 N -3.80 3.66 0.10 3.25 2.20 -0.33 -1.25 119.74 123.58 3gxx s LYS 50 Ca 0.05 -0.12 0.07 0.00 -0.36 0.00 0.00 55.97 55.61 3gxx s LYS 50 Cb 0.06 -3.80 -0.21 0.00 -1.51 0.00 0.00 37.83 32.37 3gxx s LYS 50 CO -0.10 -0.62 1.22 -0.07 -0.36 0.00 0.00 175.35 175.42 3gxx h LEU 51 N 9.07 0.00 0.00 5.43 3.38 -0.90 0.14 115.31 132.43 3gxx h LEU 51 Ca -0.28 -0.00 0.19 0.00 0.09 0.00 0.00 57.88 57.87 3gxx h LEU 51 Cb 1.13 -0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.84 3gxx h LEU 51 CO 0.77 1.00 0.51 -0.67 0.09 0.00 0.00 178.44 180.14 3gxx n ASP 52 N -3.32 -0.78 -4.62 -0.43 2.03 -1.01 -4.83 116.55 103.59 3gxx n ASP 52 Ca -0.02 -1.23 -0.43 0.00 0.52 0.00 0.00 54.79 53.64 3gxx n ASP 52 Cb 0.95 1.23 -0.03 0.00 -0.72 0.00 0.00 41.12 42.55 3gxx n ASP 52 CO 0.00 0.00 0.00 -0.75 -1.92 0.00 0.00 177.20 174.53 3gxx s LYS 53 N -2.01 3.43 -0.28 -0.67 2.20 -1.26 -1.78 119.74 119.37 3gxx s LYS 53 Ca 0.17 1.98 0.00 0.00 -0.36 0.00 0.00 55.97 57.77 3gxx s LYS 53 Cb -0.01 -4.26 0.00 0.00 -1.51 0.00 0.00 37.83 32.05 3gxx s LYS 53 CO 0.00 -1.75 0.00 -3.47 -0.36 0.00 0.00 175.35 169.77 3gxx n ASP 54 N 10.28 -3.39 -3.92 1.43 2.03 -1.26 -5.02 116.55 116.70 3gxx n ASP 54 Ca 0.25 0.06 -0.23 0.00 0.52 0.00 0.00 54.79 55.40 3gxx n ASP 54 Cb 0.45 -1.11 -0.17 0.00 -0.72 0.00 0.00 41.12 39.57 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 -0.59 1.31 0.09 -2.67 2.96 -0.73 -5.10 118.68 113.94 3gxx s LEU 55 Ca 0.00 -0.20 0.04 0.00 -0.22 0.00 0.00 54.13 53.75 3gxx s LEU 55 Cb 0.00 -0.61 -0.03 0.00 0.50 0.00 0.00 46.19 46.04 3gxx s LEU 55 CO 0.00 -0.06 -0.11 -0.36 -1.32 0.00 0.00 176.35 174.51 3gxx s PHE 56 N 1.08 1.08 0.03 5.38 0.08 -1.26 -0.18 117.98 124.18 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 -0.14 -0.59 -0.03 0.00 -0.57 0.00 0.00 43.02 41.69 3gxx s PHE 56 CO -0.01 0.01 -0.25 -0.65 -0.10 0.00 0.00 175.22 174.23 3gxx s GLN 57 N -2.48 1.93 -0.06 0.44 -1.52 -0.38 -4.86 119.66 112.73 3gxx s GLN 57 Ca 0.03 -1.04 0.03 0.00 -1.95 0.00 0.00 55.36 52.43 3gxx s GLN 57 Cb -0.05 -2.03 0.01 0.00 -0.22 0.00 0.00 33.01 30.72 3gxx s GLN 57 CO 0.01 0.53 -0.14 -1.01 -0.25 0.00 0.00 175.29 174.42 3gxx s HIS 58 N -0.77 1.59 -0.01 0.91 3.76 -1.26 -1.68 115.29 117.83 3gxx s HIS 58 Ca 0.12 -0.55 0.02 0.00 -0.15 0.00 0.00 55.06 54.50 3gxx s HIS 58 Cb -0.10 -1.12 -0.00 0.00 1.11 0.00 0.00 32.58 32.47 3gxx s HIS 58 CO 0.02 -0.24 -0.07 0.08 -0.85 0.00 0.00 174.74 173.67 3gxx s VAL 59 N 0.42 0.55 0.26 -0.90 1.01 0.62 -4.99 120.40 117.37 3gxx s VAL 59 Ca -0.11 -0.28 -0.30 0.00 0.00 0.00 0.00 61.98 61.30 3gxx s VAL 59 Cb -0.14 -0.47 -0.09 0.00 0.00 0.00 0.00 36.38 35.67 3gxx s VAL 59 CO 0.04 0.16 1.03 -1.81 0.00 0.00 0.00 175.10 174.52 3gxx s ASP 60 N -0.04 7.42 -0.29 3.32 1.01 -1.26 0.09 116.67 126.92 3gxx s ASP 60 Ca 0.01 2.14 -0.07 0.00 0.71 0.00 0.00 52.55 55.34 3gxx s ASP 60 Cb -0.04 -2.62 0.01 0.00 1.01 0.00 0.00 42.92 41.28 3gxx s ASP 60 CO -0.00 -0.02 0.07 -0.63 0.21 0.00 0.00 175.17 174.80 3gxx s ILE 61 N -1.15 3.91 0.14 0.77 1.01 -0.91 -4.53 121.20 120.43 3gxx s ILE 61 Ca 0.43 -0.71 -0.21 0.00 0.00 0.00 0.00 60.65 60.16 3gxx s ILE 61 Cb -0.29 -3.02 -0.07 0.00 0.01 0.00 0.00 42.46 39.09 3gxx s ILE 61 CO 0.37 0.09 0.67 -1.10 0.00 0.00 0.00 174.94 174.97 3gxx s GLN 62 N 1.49 4.33 0.08 2.79 -0.21 -0.28 -4.20 119.66 123.66 3gxx s GLN 62 Ca 0.02 0.90 0.09 0.00 0.02 0.00 0.00 55.36 56.40 3gxx s GLN 62 Cb -0.17 -3.17 -0.03 0.00 1.00 0.00 0.00 33.01 30.64 3gxx s GLN 62 CO 0.02 0.56 -0.25 -2.00 -2.12 0.00 0.00 175.29 171.51 3gxx s GLU 63 N -1.32 1.50 0.19 2.91 2.12 -1.26 -0.41 118.70 122.43 3gxx s GLU 63 Ca 0.34 -1.17 0.08 0.00 0.36 0.00 0.00 54.97 54.57 3gxx s GLU 63 Cb -0.20 -1.80 -0.04 0.00 0.26 0.00 0.00 34.13 32.35 3gxx s GLU 63 CO 0.22 0.44 -0.15 -1.21 -0.54 0.00 0.00 175.26 174.03 3gxx s GLU 65 N -1.60 1.27 0.00 4.30 2.02 -1.26 -4.97 118.70 118.46 3gxx s GLU 65 Ca 0.11 -1.51 0.00 0.00 0.02 0.00 0.00 54.97 53.59 3gxx s GLU 65 Cb -0.10 -1.11 0.00 0.00 0.10 0.00 0.00 34.13 33.02 3gxx s GLU 65 CO 0.04 0.19 0.00 1.63 0.02 0.00 0.00 175.26 177.14 3gxx n LYS 66 N -0.15 2.03 -2.70 1.61 5.02 -1.12 -4.85 118.16 118.00 3gxx n LYS 66 Ca -0.10 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.14 3gxx n LYS 66 Cb 0.59 0.00 0.10 0.00 -0.02 0.00 0.00 35.03 35.70 3gxx n LYS 66 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 3gxx n GLU 67 N -0.43 1.31 -0.00 1.97 0.28 -1.26 -5.05 120.64 117.46 3gxx n GLU 67 Ca 0.00 -2.06 -0.01 0.00 -0.16 0.00 0.00 57.16 54.93 3gxx n GLU 67 Cb 0.00 -0.28 -0.00 0.00 1.43 0.00 0.00 31.44 32.59 3gxx n GLU 67 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 3gxx n ASN 68 N -0.82 0.33 -0.01 -1.84 3.02 -1.26 -5.23 115.26 109.46 3gxx n ASN 68 Ca -0.05 0.05 -0.00 0.00 -0.03 0.00 0.00 54.58 54.55 3gxx n ASN 68 Cb 0.85 -0.26 -0.00 0.00 -0.61 0.00 0.00 39.78 39.76 3gxx n ASN 68 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 3gxx h PRO 69 N -0.09 -0.01 0.00 3.52 0.14 -2.07 -3.57 132.00 129.92 3gxx h PRO 69 Ca 0.00 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.14 3gxx h PRO 69 Cb 0.09 0.00 0.00 0.00 0.14 0.00 0.00 31.00 31.23 3gxx h PRO 69 CO 0.00 -0.01 0.00 0.41 0.14 0.00 0.00 178.00 178.54 3gxx n GLY 73 N 1.82 0.20 3.56 1.56 0.00 -1.26 -5.25 105.19 105.82 3gxx n GLY 73 Ca -0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.10 1.85 -0.02 1.61 1.02 -1.26 -2.80 119.74 120.04 3gxx s LYS 74 Ca 0.00 -1.97 0.00 0.00 0.02 0.00 0.00 55.97 54.02 3gxx s LYS 74 Cb 0.00 -1.69 0.02 0.00 -0.52 0.00 0.00 37.83 35.63 3gxx s LYS 74 CO 0.00 0.11 -0.01 0.54 -0.92 0.00 0.00 175.35 175.07 3gxx s VAL 75 N -2.63 0.14 -0.05 3.17 0.11 -1.26 -4.83 120.40 115.05 3gxx s VAL 75 Ca 0.33 0.03 -0.10 0.00 -2.93 0.00 0.00 61.98 59.31 3gxx s VAL 75 Cb 0.04 -0.20 -0.05 0.00 -1.53 0.00 0.00 36.38 34.65 3gxx s VAL 75 CO 0.17 0.10 0.26 -0.76 -3.33 0.00 0.00 175.10 171.54 3gxx s LEU 76 N 0.56 4.41 -0.12 2.54 1.43 0.77 -4.28 118.68 124.00 3gxx s LEU 76 Ca -0.05 0.67 -0.01 0.00 -1.03 0.00 0.00 54.13 53.70 3gxx s LEU 76 Cb -0.08 -2.39 0.03 0.00 0.03 0.00 0.00 46.19 43.78 3gxx s LEU 76 CO -0.01 0.34 -0.04 -0.69 0.23 0.00 0.00 176.35 176.19 3gxx s VAL 77 N -1.11 0.79 -0.14 -1.59 1.01 0.45 0.18 120.40 119.99 3gxx s VAL 77 Ca 0.21 -0.26 -0.00 0.00 0.00 0.00 0.00 61.98 61.93 3gxx s VAL 77 Cb -0.14 -0.93 0.03 0.00 0.00 0.00 0.00 36.38 35.33 3gxx s VAL 77 CO 0.10 0.23 -0.10 -0.69 0.00 0.00 0.00 175.10 174.63 3gxx s VAL 78 N 1.79 1.31 -0.93 2.92 1.01 -0.77 -1.13 120.40 124.60 3gxx s VAL 78 Ca 0.03 -0.52 -0.12 0.00 0.00 0.00 0.00 61.98 61.38 3gxx s VAL 78 Cb -0.13 -1.30 0.12 0.00 0.00 0.00 0.00 36.38 35.07 3gxx s VAL 78 CO -0.07 0.37 0.29 -0.62 0.00 0.00 0.00 175.10 175.07 3gxx n GLU 79 N 4.85 -1.72 -0.93 2.72 -0.58 -1.26 -1.26 120.64 122.45 3gxx n GLU 79 Ca -0.14 0.07 0.00 0.00 -0.42 0.00 0.00 57.16 56.66 3gxx n GLU 79 Cb 0.50 -4.26 0.00 0.00 -0.57 0.00 0.00 31.44 27.10 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 -0.76 0.47 3.80 0.62 0.00 -1.26 -5.04 105.19 103.02 3gxx n GLY 80 Ca 0.06 -0.61 -0.37 0.00 0.00 0.00 0.00 46.02 45.10 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 -1.14 3.92 0.25 1.61 -1.52 -0.38 -5.11 119.66 117.29 3gxx s GLN 81 Ca 0.00 0.04 -0.15 0.00 -1.95 0.00 0.00 55.36 53.30 3gxx s GLN 81 Cb 0.00 -3.31 -0.08 0.00 -0.22 0.00 0.00 33.01 29.40 3gxx s GLN 81 CO 0.00 0.51 0.66 1.03 -0.25 0.00 0.00 175.29 177.24 3gxx s ARG 82 N -0.33 4.00 0.04 2.91 0.52 -1.26 -1.84 118.95 122.98 3gxx s ARG 82 Ca 0.16 0.59 -0.06 0.00 -0.52 0.00 0.00 55.73 55.90 3gxx s ARG 82 Cb -0.13 -2.64 -0.01 0.00 0.52 0.00 0.00 34.95 32.69 3gxx s ARG 82 CO 0.05 0.29 0.11 0.71 0.02 0.00 0.00 175.30 176.48 3gxx s TYR 83 N -1.78 0.17 -0.14 -0.53 2.02 0.13 -4.98 117.35 112.24 3gxx s TYR 83 Ca 0.48 -0.45 -0.29 0.00 -0.37 0.00 0.00 57.07 56.44 3gxx s TYR 83 Cb -0.12 -0.12 -0.26 0.00 -0.40 0.00 0.00 41.96 41.06 3gxx s TYR 83 CO 0.19 -0.37 0.76 0.45 -1.57 0.00 0.00 175.55 175.01 3gxx h HIS 84 N 3.68 0.00 -3.63 2.71 3.86 -1.88 0.22 115.15 120.11 3gxx h HIS 84 Ca -0.32 0.00 -0.40 0.00 -1.16 0.00 0.00 60.37 58.48 3gxx h HIS 84 Cb 1.19 0.00 -0.14 0.00 1.06 0.00 0.00 27.41 29.52 3gxx h HIS 84 CO 0.54 0.99 -0.59 0.16 0.86 0.00 0.00 177.93 179.89 3gxx s ASP 85 N -6.21 1.57 0.36 2.45 1.47 -1.26 -4.25 116.67 110.80 3gxx s ASP 85 Ca -0.19 -1.47 0.06 0.00 1.18 0.00 0.00 52.55 52.13 3gxx s ASP 85 Cb -0.03 0.24 0.68 0.00 -0.34 0.00 0.00 42.92 43.47 3gxx s ASP 85 CO 0.68 -0.79 1.90 0.25 0.68 0.00 0.00 175.17 177.89 3gxx h LEU 86 N 2.25 0.42 -0.64 2.11 5.85 -1.94 -3.28 115.31 120.08 3gxx h LEU 86 Ca -0.37 -0.07 0.08 0.00 0.84 0.00 0.00 57.88 58.37 3gxx h LEU 86 Cb 1.25 -0.11 -0.07 0.00 0.37 0.00 0.00 40.66 42.10 3gxx h LEU 86 CO 0.58 0.49 0.29 0.44 -0.34 0.00 0.00 178.44 179.91 3gxx h ASP 87 N 0.44 0.36 0.10 1.25 3.32 -1.99 0.27 116.42 120.18 3gxx h ASP 87 Ca 0.10 0.06 -0.09 0.00 0.02 0.00 0.00 57.03 57.11 3gxx h ASP 87 Cb 0.30 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.84 3gxx h ASP 87 CO 0.01 0.22 -0.31 1.56 -1.72 0.00 0.00 179.24 178.99 3gxx h GLN 88 N 0.52 0.33 0.03 3.56 4.20 -1.99 -1.28 115.11 120.47 3gxx h GLN 88 Ca 0.31 -0.13 -0.00 0.00 0.06 0.00 0.00 58.65 58.89 3gxx h GLN 88 Cb 0.33 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.10 3gxx h GLN 88 CO -0.26 0.61 -0.01 0.82 -0.67 0.00 0.00 178.83 179.31 3gxx h ILE 89 N 0.28 1.13 -0.72 2.54 2.04 -0.73 -2.94 117.51 119.12 3gxx h ILE 89 Ca 0.04 -0.50 0.06 0.00 1.00 0.00 0.00 64.86 65.46 3gxx h ILE 89 Cb 0.70 1.46 -0.06 0.00 -0.74 0.00 0.00 36.82 38.18 3gxx h ILE 89 CO 0.05 0.13 0.41 0.40 0.00 0.00 0.00 178.15 179.14 3gxx h ILE 90 N -0.26 0.97 -0.62 -0.67 1.08 -0.39 -1.71 117.51 115.91 3gxx h ILE 90 Ca -0.00 -0.26 0.12 0.00 -0.39 0.00 0.00 64.86 64.33 3gxx h ILE 90 Cb 0.24 0.16 -0.09 0.00 -3.07 0.00 0.00 36.82 34.06 3gxx h ILE 90 CO 0.01 0.14 0.13 0.58 -0.69 0.00 0.00 178.15 178.31 3gxx h VAL 91 N 0.75 0.62 -0.22 1.67 2.07 -1.18 -2.23 116.25 117.72 3gxx h VAL 91 Ca 0.33 -0.09 -0.18 0.00 0.82 0.00 0.00 66.70 67.58 3gxx h VAL 91 Cb 0.21 0.34 0.00 0.00 -1.52 0.00 0.00 31.29 30.32 3gxx h VAL 91 CO -0.19 0.05 -0.56 -0.33 0.02 0.00 0.00 177.57 176.56 3gxx h GLU 92 N 0.25 0.77 0.00 1.57 5.08 -1.14 -1.75 114.58 119.36 3gxx h GLU 92 Ca 0.33 -0.53 0.00 0.00 -1.00 0.00 0.00 59.36 58.16 3gxx h GLU 92 Cb 0.50 0.08 0.00 0.00 0.50 0.00 0.00 28.75 29.83 3gxx h GLU 92 CO -0.42 1.15 0.00 0.66 -1.00 0.00 0.00 179.01 179.40 3gxx n TYR 93 N -4.07 0.22 0.00 4.33 4.02 -0.96 0.09 117.16 120.80 3gxx n TYR 93 Ca -0.06 0.08 -0.21 0.00 -0.01 0.00 0.00 57.90 57.71 3gxx n TYR 93 Cb 0.63 -0.63 -0.14 0.00 -0.02 0.00 0.00 39.34 39.17 3gxx n TYR 93 CO 0.00 0.00 0.00 1.28 -1.01 0.00 0.00 176.86 177.13 3gxx n LEU 94 N -1.70 2.55 -0.24 7.72 4.77 -0.85 -2.75 117.00 126.51 3gxx n LEU 94 Ca 0.04 0.22 -0.05 0.00 -0.03 0.00 0.00 56.01 56.18 3gxx n LEU 94 Cb 0.21 -1.05 0.11 0.00 -2.33 0.00 0.00 43.42 40.35 3gxx n LEU 94 CO 0.17 0.83 1.02 1.56 -1.33 0.00 0.00 177.39 179.64 3gxx h GLN 95 N 0.07 1.08 0.11 3.23 4.20 -1.00 0.20 115.11 122.99 3gxx h GLN 95 Ca -0.42 -0.21 0.00 0.00 0.06 0.00 0.00 58.65 58.09 3gxx h GLN 95 Cb 2.03 -0.17 -0.02 0.00 0.30 0.00 0.00 27.48 29.62 3gxx h GLN 95 CO 0.09 0.90 -0.29 -0.97 -0.67 0.00 0.00 178.83 177.89 3gxx h ASN 96 N 1.04 -0.87 -1.01 1.46 -1.24 -0.46 -2.03 115.58 112.48 3gxx h ASN 96 Ca 0.23 0.09 0.23 0.00 0.71 0.00 0.00 56.30 57.56 3gxx h ASN 96 Cb 0.26 0.31 -0.10 0.00 0.73 0.00 0.00 38.32 39.52 3gxx h ASN 96 CO -0.01 -0.32 0.63 0.50 -1.29 0.00 0.00 177.43 176.93 3gxx h LYS 97 N -0.45 0.54 -0.52 6.67 3.64 -1.32 -1.34 116.57 123.80 3gxx h LYS 97 Ca -0.01 -0.03 0.06 0.00 -1.27 0.00 0.00 60.65 59.40 3gxx h LYS 97 Cb 0.43 -0.12 -0.05 0.00 -0.41 0.00 0.00 32.23 32.08 3gxx h LYS 97 CO -0.14 0.36 0.23 0.82 -2.27 0.00 0.00 179.45 178.45 3gxx h ILE 98 N 0.56 0.89 0.00 2.00 5.03 -0.20 -3.15 117.51 122.64 3gxx h ILE 98 Ca 0.59 -0.15 0.00 0.00 -0.12 0.00 0.00 64.86 65.18 3gxx h ILE 98 Cb 1.21 0.41 0.00 0.00 -3.03 0.00 0.00 36.82 35.42 3gxx h ILE 98 CO -0.35 0.08 0.00 0.54 -0.68 0.00 0.00 178.15 177.74 3gxx n ARG 99 N -4.94 0.74 0.00 2.37 1.74 -0.50 -5.08 116.66 110.99 3gxx n ARG 99 Ca 0.05 0.00 0.14 0.00 -0.77 0.00 0.00 57.85 57.27 3gxx n ARG 99 Cb 0.17 -1.25 0.84 0.00 -1.02 0.00 0.00 32.46 31.20 3gxx n ARG 99 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39