#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gxx s ASN 9 N 0.00 5.92 -0.19 7.28 2.47 -1.26 -5.21 114.94 123.96 3gxx s ASN 9 Ca 0.00 -0.11 -0.20 0.00 0.42 0.00 0.00 52.86 52.97 3gxx s ASN 9 Cb 0.00 -1.58 0.05 0.00 -1.45 0.00 0.00 41.25 38.28 3gxx s ASN 9 CO 0.00 -0.11 0.56 -2.28 -3.72 0.00 0.00 177.10 171.55 3gxx s HIS 10 N -2.08 -0.60 0.41 0.43 5.65 -1.26 -5.01 115.29 112.83 3gxx s HIS 10 Ca 0.35 1.41 0.17 0.00 0.25 0.00 0.00 55.06 57.24 3gxx s HIS 10 Cb -0.08 0.22 1.07 0.00 -1.18 0.00 0.00 32.58 32.61 3gxx s HIS 10 CO 0.28 -0.33 1.83 -1.35 -0.65 0.00 0.00 174.74 174.52 3gxx h PRO 11 N 4.99 0.41 -0.01 2.88 0.11 -2.04 0.10 132.00 138.45 3gxx h PRO 11 Ca -0.28 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.81 3gxx h PRO 11 Cb 1.17 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.19 3gxx h PRO 11 CO 0.18 0.27 -0.28 0.66 -0.21 0.00 0.00 178.00 178.62 3gxx n TYR 12 N -4.54 0.00 -3.06 0.65 4.02 -1.26 -4.81 117.16 108.16 3gxx n TYR 12 Ca 0.21 0.00 -0.40 0.00 -0.01 0.00 0.00 57.90 57.70 3gxx n TYR 12 Cb 0.73 -0.16 -0.05 0.00 -0.02 0.00 0.00 39.34 39.85 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 -2.59 3.58 -0.02 -0.72 5.04 0.36 -0.70 117.35 122.30 3gxx s TYR 13 Ca 0.22 1.23 0.04 0.00 -2.44 0.00 0.00 57.07 56.13 3gxx s TYR 13 Cb 0.19 -2.79 -0.01 0.00 0.35 0.00 0.00 41.96 39.70 3gxx s TYR 13 CO 0.55 0.10 -0.14 -0.06 -1.34 0.00 0.00 175.55 174.65 3gxx s PHE 14 N 0.77 1.35 -1.57 4.97 0.08 0.46 -4.63 117.98 119.40 3gxx s PHE 14 Ca 0.37 -0.30 -0.10 0.00 0.12 0.00 0.00 56.93 57.02 3gxx s PHE 14 Cb -0.18 -0.89 -0.05 0.00 -0.57 0.00 0.00 43.02 41.33 3gxx s PHE 14 CO 0.18 -0.07 2.81 -0.35 -0.10 0.00 0.00 175.22 177.69 3gxx n PRO 15 N 2.91 3.70 -3.99 0.24 -0.04 -1.26 -3.86 135.00 132.70 3gxx n PRO 15 Ca -0.16 -2.39 -0.26 0.00 -0.04 0.00 0.00 63.50 60.65 3gxx n PRO 15 Cb 0.54 -2.84 -0.04 0.00 -0.04 0.00 0.00 33.50 31.12 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 1.94 3.38 0.74 0.54 0.08 -1.26 -4.85 117.98 118.55 3gxx s PHE 16 Ca 0.65 0.08 -0.10 0.00 0.12 0.00 0.00 56.93 57.68 3gxx s PHE 16 Cb 0.17 -1.63 0.17 0.00 -0.57 0.00 0.00 43.02 41.17 3gxx s PHE 16 CO -0.07 0.52 1.01 0.27 -0.10 0.00 0.00 175.22 176.86 3gxx n ASN 17 N -0.42 0.32 -0.28 1.36 0.23 -1.26 -2.12 115.26 113.09 3gxx n ASN 17 Ca -0.07 -1.52 0.05 0.00 -0.53 0.00 0.00 54.58 52.51 3gxx n ASN 17 Cb 0.54 -0.75 0.26 0.00 -2.08 0.00 0.00 39.78 37.75 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 -1.19 1.25 0.44 4.83 0.00 -1.99 -2.48 103.07 103.93 3gxx h GLY 18 Ca -0.33 -0.39 -0.05 0.00 0.00 0.00 0.00 47.33 46.56 3gxx h GLY 18 CO 0.26 0.28 -0.20 1.70 0.00 0.00 0.00 176.54 178.58 3gxx h LYS 19 N 0.97 0.16 -0.86 4.80 1.63 -1.99 -2.32 116.57 118.95 3gxx h LYS 19 Ca 0.38 -0.15 -0.01 0.00 -0.85 0.00 0.00 60.65 60.01 3gxx h LYS 19 Cb 0.22 0.04 -0.04 0.00 -0.60 0.00 0.00 32.23 31.85 3gxx h LYS 19 CO -0.14 0.87 0.50 1.96 -3.45 0.00 0.00 179.45 179.19 3gxx h GLN 20 N -0.50 1.18 -1.01 1.90 4.20 -1.94 -0.69 115.11 118.25 3gxx h GLN 20 Ca -0.02 -0.12 0.01 0.00 0.06 0.00 0.00 58.65 58.58 3gxx h GLN 20 Cb 0.93 -0.24 -0.05 0.00 0.30 0.00 0.00 27.48 28.42 3gxx h GLN 20 CO 0.04 0.84 0.67 0.00 -0.67 0.00 0.00 178.83 179.71 3gxx h ALA 21 N 1.35 1.29 -0.41 3.87 0.00 -1.38 0.26 119.26 124.24 3gxx h ALA 21 Ca 0.31 -0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 3gxx h ALA 21 Cb -0.02 -0.40 -0.02 0.00 0.00 0.00 0.00 17.79 17.35 3gxx h ALA 21 CO -0.05 0.65 0.20 0.93 0.00 0.00 0.00 179.25 180.97 3gxx h GLU 22 N 1.35 0.58 -0.75 0.00 5.08 -0.60 -1.69 114.58 118.55 3gxx h GLU 22 Ca 0.38 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.64 3gxx h GLU 22 Cb -0.13 -0.11 -0.04 0.00 0.50 0.00 0.00 28.75 28.98 3gxx h GLU 22 CO -0.09 0.51 0.42 -0.44 -1.00 0.00 0.00 179.01 178.41 3gxx h ASP 23 N 0.52 0.94 0.23 1.42 3.32 -0.45 0.13 116.42 122.52 3gxx h ASP 23 Ca 0.14 -0.09 -0.03 0.00 0.02 0.00 0.00 57.03 57.06 3gxx h ASP 23 Cb 0.12 -0.24 -0.00 0.00 0.22 0.00 0.00 39.33 39.42 3gxx h ASP 23 CO -0.02 0.76 -0.15 0.22 -1.72 0.00 0.00 179.24 178.33 3gxx h TYR 24 N 1.04 0.00 0.00 4.55 3.20 -0.28 -2.94 116.97 122.54 3gxx h TYR 24 Ca 0.27 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.14 3gxx h TYR 24 Cb 0.03 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.30 3gxx h TYR 24 CO -0.00 0.15 -0.73 -0.07 -1.64 0.00 0.00 178.16 175.88 3gxx h LEU 25 N 0.00 0.00 -0.78 2.82 3.38 0.15 -3.36 115.31 117.51 3gxx h LEU 25 Ca -0.00 -0.18 0.15 0.00 0.09 0.00 0.00 57.88 57.94 3gxx h LEU 25 Cb 0.31 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 40.96 3gxx h LEU 25 CO 0.02 0.09 0.34 0.03 0.09 0.00 0.00 178.44 179.01 3gxx h ARG 26 N 0.00 0.47 -0.01 1.13 3.08 -0.94 0.90 114.38 119.01 3gxx h ARG 26 Ca 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.02 3gxx h ARG 26 Cb 0.80 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.75 3gxx h ARG 26 CO 0.00 0.31 -0.05 -1.13 -1.07 0.00 0.00 179.97 178.03 3gxx n SER 27 N -4.97 1.17 -4.61 7.04 3.41 -1.26 -4.91 113.62 109.50 3gxx n SER 27 Ca 0.15 -1.27 -0.24 0.00 -0.26 0.00 0.00 58.87 57.25 3gxx n SER 27 Cb 0.43 0.02 0.12 0.00 -0.26 0.00 0.00 64.21 64.52 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 -2.12 1.50 0.44 4.33 -0.14 0.31 -5.11 119.74 118.95 3gxx s LYS 28 Ca 0.36 -1.19 -0.06 0.00 -1.36 0.00 0.00 55.97 53.72 3gxx s LYS 28 Cb 0.21 -2.30 -0.04 0.00 -1.68 0.00 0.00 37.83 34.01 3gxx s LYS 28 CO 0.38 -1.59 0.74 -1.21 -0.76 0.00 0.00 175.35 172.91 3gxx s GLU 29 N -5.21 3.58 0.30 1.68 2.02 -1.26 -5.01 118.70 114.80 3gxx s GLU 29 Ca 0.68 0.18 -0.30 0.00 0.02 0.00 0.00 54.97 55.55 3gxx s GLU 29 Cb -0.04 -2.43 -0.12 0.00 0.10 0.00 0.00 34.13 31.64 3gxx s GLU 29 CO 0.45 -0.11 1.46 0.54 0.02 0.00 0.00 175.26 177.63 3gxx n ARG 30 N -1.94 2.39 0.00 1.61 1.74 -1.26 -1.99 116.66 117.21 3gxx n ARG 30 Ca 0.00 0.84 0.00 0.00 -0.77 0.00 0.00 57.85 57.93 3gxx n ARG 30 Cb 0.55 -2.54 0.00 0.00 -1.02 0.00 0.00 32.46 29.45 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 1.62 1.66 3.75 -0.13 0.00 0.16 -4.82 105.19 107.44 3gxx n GLY 31 Ca 0.08 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.76 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 -1.99 4.67 0.15 1.61 1.01 -0.84 -4.46 116.67 116.82 3gxx s ASP 32 Ca 0.00 2.13 -0.17 0.00 0.71 0.00 0.00 52.55 55.22 3gxx s ASP 32 Cb 0.00 -2.56 0.04 0.00 1.01 0.00 0.00 42.92 41.40 3gxx s ASP 32 CO 0.00 -1.93 0.47 0.72 0.21 0.00 0.00 175.17 174.64 3gxx s PHE 33 N -2.24 -0.21 0.04 4.23 -0.12 -1.26 -0.75 117.98 117.67 3gxx s PHE 33 Ca 0.69 -0.10 0.01 0.00 -0.05 0.00 0.00 56.93 57.49 3gxx s PHE 33 Cb -0.24 0.34 -0.02 0.00 -0.63 0.00 0.00 43.02 42.47 3gxx s PHE 33 CO 0.44 -0.79 -0.06 0.14 -0.05 0.00 0.00 175.22 174.89 3gxx s VAL 34 N -3.82 0.41 -0.08 -2.49 -7.23 0.14 -4.99 120.40 102.35 3gxx s VAL 34 Ca 0.05 -1.10 -0.22 0.00 -1.81 0.00 0.00 61.98 58.89 3gxx s VAL 34 Cb 0.01 -0.60 -0.04 0.00 0.56 0.00 0.00 36.38 36.31 3gxx s VAL 34 CO -0.09 -0.47 0.64 -0.63 -0.31 0.00 0.00 175.10 174.25 3gxx s ILE 35 N -1.62 5.07 0.32 -0.62 -1.09 0.13 -1.12 121.20 122.27 3gxx s ILE 35 Ca -0.10 1.32 0.03 0.00 -2.23 0.00 0.00 60.65 59.68 3gxx s ILE 35 Cb -0.09 -3.98 -0.02 0.00 -1.58 0.00 0.00 42.46 36.79 3gxx s ILE 35 CO -0.01 0.28 0.32 0.00 -1.23 0.00 0.00 174.94 174.30 3gxx s ARG 36 N 0.72 1.73 -0.14 2.79 1.04 -0.15 -0.40 118.95 124.52 3gxx s ARG 36 Ca 0.35 -1.89 -0.29 0.00 -1.04 0.00 0.00 55.73 52.85 3gxx s ARG 36 Cb -0.17 0.35 -0.01 0.00 -2.04 0.00 0.00 34.95 33.09 3gxx s ARG 36 CO 0.16 -0.66 1.03 1.14 -0.04 0.00 0.00 175.30 176.93 3gxx s GLN 37 N -3.44 4.37 0.47 3.89 -2.07 -0.90 -0.68 119.66 121.30 3gxx s GLN 37 Ca 0.37 1.40 -0.22 0.00 -1.82 0.00 0.00 55.36 55.09 3gxx s GLN 37 Cb 0.02 -3.57 -0.07 0.00 -1.09 0.00 0.00 33.01 28.29 3gxx s GLN 37 CO 0.23 -0.42 1.13 0.45 -1.32 0.00 0.00 175.29 175.37 3gxx s SER 38 N 1.15 6.21 0.61 12.60 0.15 -0.31 -4.53 113.70 129.58 3gxx s SER 38 Ca 0.47 2.20 0.27 0.00 0.70 0.00 0.00 55.95 59.60 3gxx s SER 38 Cb -0.18 -2.59 0.99 0.00 -1.71 0.00 0.00 66.02 62.53 3gxx s SER 38 CO 0.15 -0.88 1.37 0.28 1.20 0.00 0.00 173.24 175.35 3gxx h SER 39 N 1.94 0.00 0.00 5.45 0.02 -1.95 -3.45 113.55 115.55 3gxx h SER 39 Ca -0.49 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.46 3gxx h SER 39 Cb 1.24 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.78 3gxx h SER 39 CO 0.60 0.00 -0.54 -2.11 -1.14 0.00 0.00 176.83 173.64 3gxx n ARG 40 N -3.30 0.33 0.00 3.45 1.85 -1.26 -5.13 116.66 112.60 3gxx n ARG 40 Ca 0.22 0.24 0.00 0.00 -1.00 0.00 0.00 57.85 57.31 3gxx n ARG 40 Cb 1.46 -1.19 0.00 0.00 -1.05 0.00 0.00 32.46 31.67 3gxx n ARG 40 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3gxx n ASP 43 N -3.78 0.00 -4.77 2.89 8.00 -1.26 -5.08 116.55 112.55 3gxx n ASP 43 Ca -0.08 0.00 -0.38 0.00 0.71 0.00 0.00 54.79 55.05 3gxx n ASP 43 Cb 0.28 0.00 -0.05 0.00 -0.02 0.00 0.00 41.12 41.33 3gxx n ASP 43 CO 0.00 0.00 0.00 -1.00 -0.39 0.00 0.00 177.20 175.81 3gxx s HIS 44 N 0.00 3.51 0.27 1.24 3.76 -1.26 -4.98 115.29 117.82 3gxx s HIS 44 Ca 0.00 1.72 0.10 0.00 -0.15 0.00 0.00 55.06 56.73 3gxx s HIS 44 Cb 0.00 -3.11 -0.04 0.00 1.11 0.00 0.00 32.58 30.54 3gxx s HIS 44 CO 0.00 -0.32 -0.06 -0.51 -0.85 0.00 0.00 174.74 173.01 3gxx s LEU 45 N -2.07 3.03 0.21 0.89 1.43 -1.26 -1.16 118.68 119.74 3gxx s LEU 45 Ca 0.51 -0.74 -0.04 0.00 -1.03 0.00 0.00 54.13 52.83 3gxx s LEU 45 Cb -0.24 -1.55 -0.03 0.00 0.03 0.00 0.00 46.19 44.40 3gxx s LEU 45 CO 0.30 0.02 0.21 0.00 0.23 0.00 0.00 176.35 177.11 3gxx s ALA 46 N -2.35 0.80 -0.10 4.21 0.00 0.15 -1.61 121.76 122.86 3gxx s ALA 46 Ca 0.31 -1.48 0.02 0.00 0.00 0.00 0.00 51.96 50.81 3gxx s ALA 46 Cb -0.06 1.28 -0.01 0.00 0.00 0.00 0.00 23.12 24.33 3gxx s ALA 46 CO 0.18 -0.65 -0.18 0.42 0.00 0.00 0.00 175.76 175.54 3gxx s ILE 47 N -4.12 2.66 -0.12 0.00 1.01 0.14 -0.98 121.20 119.78 3gxx s ILE 47 Ca 0.34 -0.82 0.03 0.00 0.00 0.00 0.00 60.65 60.20 3gxx s ILE 47 Cb 0.05 -2.06 0.00 0.00 0.01 0.00 0.00 42.46 40.46 3gxx s ILE 47 CO 0.11 0.55 -0.22 -0.89 0.00 0.00 0.00 174.94 174.49 3gxx s THR 48 N 0.09 2.17 0.06 2.92 2.01 -0.28 -0.43 115.64 122.19 3gxx s THR 48 Ca -0.08 -0.96 0.00 0.00 0.31 0.00 0.00 61.69 60.96 3gxx s THR 48 Cb -0.15 -1.85 -0.04 0.00 0.01 0.00 0.00 72.50 70.47 3gxx s THR 48 CO 0.05 0.55 -0.05 -1.66 -0.69 0.00 0.00 174.62 172.83 3gxx s TRP 49 N 0.53 0.63 -0.28 4.92 1.48 -0.59 -0.68 118.94 124.95 3gxx s TRP 49 Ca -0.14 -0.93 -0.14 0.00 -1.06 0.00 0.00 56.10 53.84 3gxx s TRP 49 Cb -0.17 -0.41 -0.04 0.00 -1.16 0.00 0.00 33.47 31.69 3gxx s TRP 49 CO 0.05 -0.26 0.33 0.21 -4.06 0.00 0.00 176.95 173.21 3gxx s LYS 50 N -3.50 3.92 -0.13 3.25 2.20 0.07 -0.58 119.74 124.97 3gxx s LYS 50 Ca 0.05 -0.12 -0.14 0.00 -0.36 0.00 0.00 55.97 55.40 3gxx s LYS 50 Cb 0.04 -3.68 -0.25 0.00 -1.51 0.00 0.00 37.83 32.43 3gxx s LYS 50 CO -0.07 -0.30 0.42 -0.07 -0.36 0.00 0.00 175.35 174.97 3gxx h LEU 51 N 8.58 0.30 0.00 5.43 3.38 -0.82 0.46 115.31 132.64 3gxx h LEU 51 Ca -0.32 -0.81 -0.05 0.00 0.09 0.00 0.00 57.88 56.80 3gxx h LEU 51 Cb 1.17 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.82 3gxx h LEU 51 CO 0.63 1.67 0.21 -0.67 0.09 0.00 0.00 178.44 180.37 3gxx n ASP 52 N -3.90 -1.98 -4.46 -0.43 -0.08 -0.87 -4.74 116.55 100.09 3gxx n ASP 52 Ca -0.29 -2.45 -0.53 0.00 -1.51 0.00 0.00 54.79 50.02 3gxx n ASP 52 Cb 0.90 3.33 -0.08 0.00 2.34 0.00 0.00 41.12 47.61 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 -0.48 0.99 -3.72 -0.67 4.81 -1.26 -0.58 118.16 117.24 3gxx n LYS 53 Ca -0.07 0.29 -0.27 0.00 -0.87 0.00 0.00 58.31 57.39 3gxx n LYS 53 Cb 0.53 -2.30 0.05 0.00 0.02 0.00 0.00 35.03 33.33 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 8.92 -5.71 -3.80 3.14 2.03 -1.26 -4.98 116.55 114.89 3gxx n ASP 54 Ca 0.41 -0.63 -0.26 0.00 0.52 0.00 0.00 54.79 54.82 3gxx n ASP 54 Cb 0.19 -4.52 -0.17 0.00 -0.72 0.00 0.00 41.12 35.90 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 -7.28 1.02 0.08 -2.67 2.96 0.25 -5.09 118.68 107.96 3gxx s LEU 55 Ca 0.62 -0.42 0.07 0.00 -0.22 0.00 0.00 54.13 54.18 3gxx s LEU 55 Cb -0.29 -0.63 -0.03 0.00 0.50 0.00 0.00 46.19 45.74 3gxx s LEU 55 CO 0.76 -0.21 -0.19 -0.36 -1.32 0.00 0.00 176.35 175.03 3gxx s PHE 56 N 1.84 1.62 0.11 5.38 0.08 -1.26 -0.07 117.98 125.67 3gxx s PHE 56 Ca 0.03 -0.41 0.10 0.00 0.12 0.00 0.00 56.93 56.76 3gxx s PHE 56 Cb -0.14 -0.91 -0.04 0.00 -0.57 0.00 0.00 43.02 41.36 3gxx s PHE 56 CO -0.07 0.14 -0.23 -0.65 -0.10 0.00 0.00 175.22 174.32 3gxx s GLN 57 N -1.69 1.64 -0.09 0.44 -1.52 0.25 -4.90 119.66 113.80 3gxx s GLN 57 Ca 0.04 -1.23 0.00 0.00 -1.95 0.00 0.00 55.36 52.22 3gxx s GLN 57 Cb -0.10 -2.01 0.02 0.00 -0.22 0.00 0.00 33.01 30.70 3gxx s GLN 57 CO 0.03 0.48 -0.06 -1.01 -0.25 0.00 0.00 175.29 174.48 3gxx s HIS 58 N -1.06 1.18 -0.02 0.91 3.76 -1.26 -1.55 115.29 117.26 3gxx s HIS 58 Ca 0.15 -0.49 0.06 0.00 -0.15 0.00 0.00 55.06 54.63 3gxx s HIS 58 Cb -0.10 -1.02 -0.01 0.00 1.11 0.00 0.00 32.58 32.55 3gxx s HIS 58 CO 0.07 -0.38 -0.20 0.08 -0.85 0.00 0.00 174.74 173.46 3gxx s VAL 59 N 1.47 1.58 0.27 -0.90 1.01 0.43 -4.97 120.40 119.29 3gxx s VAL 59 Ca -0.01 -0.85 -0.29 0.00 0.00 0.00 0.00 61.98 60.83 3gxx s VAL 59 Cb -0.13 -1.32 -0.09 0.00 0.00 0.00 0.00 36.38 34.84 3gxx s VAL 59 CO -0.04 0.45 1.02 1.51 0.00 0.00 0.00 175.10 178.04 3gxx s ASP 60 N -0.43 7.42 -0.19 3.32 -4.77 -1.26 0.25 116.67 121.01 3gxx s ASP 60 Ca 0.07 2.11 -0.05 0.00 -3.30 0.00 0.00 52.55 51.38 3gxx s ASP 60 Cb -0.08 -2.62 -0.02 0.00 -1.09 0.00 0.00 42.92 39.11 3gxx s ASP 60 CO -0.00 -0.02 -0.01 -0.63 0.70 0.00 0.00 175.17 175.21 3gxx s ILE 61 N -1.20 3.91 0.08 2.11 1.01 -0.64 -4.60 121.20 121.88 3gxx s ILE 61 Ca 0.43 -0.33 0.09 0.00 0.00 0.00 0.00 60.65 60.84 3gxx s ILE 61 Cb -0.29 -2.75 -0.04 0.00 0.01 0.00 0.00 42.46 39.39 3gxx s ILE 61 CO 0.36 0.45 -0.20 -1.10 0.00 0.00 0.00 174.94 174.45 3gxx s GLN 62 N 0.85 1.83 0.46 2.79 -0.21 -1.04 -4.27 119.66 120.07 3gxx s GLN 62 Ca 0.00 -1.13 0.05 0.00 0.02 0.00 0.00 55.36 54.30 3gxx s GLN 62 Cb -0.14 -2.09 0.02 0.00 1.00 0.00 0.00 33.01 31.79 3gxx s GLN 62 CO 0.02 0.50 0.65 -1.21 -2.12 0.00 0.00 175.29 173.13 3gxx s GLU 63 N -1.78 2.76 0.02 2.91 2.02 -1.26 -1.30 118.70 122.07 3gxx s GLU 63 Ca 0.15 -0.98 -0.24 0.00 0.02 0.00 0.00 54.97 53.93 3gxx s GLU 63 Cb -0.10 -2.64 -0.05 0.00 0.10 0.00 0.00 34.13 31.43 3gxx s GLU 63 CO 0.07 -0.41 0.72 -2.00 0.02 0.00 0.00 175.26 173.66 3gxx s GLU 65 N -4.51 4.45 -0.48 1.61 2.12 -1.26 -4.98 118.70 115.65 3gxx s GLU 65 Ca 0.54 0.97 -0.28 0.00 0.36 0.00 0.00 54.97 56.56 3gxx s GLU 65 Cb -0.10 -3.37 0.01 0.00 0.26 0.00 0.00 34.13 30.93 3gxx s GLU 65 CO 0.35 0.27 1.47 0.15 -0.54 0.00 0.00 175.26 176.97 3gxx s LYS 66 N 0.03 3.38 -0.50 4.30 1.02 -1.26 -4.89 119.74 121.82 3gxx s LYS 66 Ca 0.37 0.75 -0.45 0.00 0.02 0.00 0.00 55.97 56.66 3gxx s LYS 66 Cb -0.20 -4.10 -0.19 0.00 -0.52 0.00 0.00 37.83 32.82 3gxx s LYS 66 CO 0.21 -1.82 1.90 0.39 -0.92 0.00 0.00 175.35 175.11 3gxx n GLU 67 N 8.42 0.00 -1.39 1.68 1.02 -1.26 -4.81 120.64 124.30 3gxx n GLU 67 Ca 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.30 3gxx n GLU 67 Cb 0.49 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.40 3gxx n GLU 67 CO 0.00 0.00 0.00 -1.71 1.18 0.00 0.00 177.13 176.60 3gxx n ASN 68 N 5.94 0.00 0.00 1.62 5.15 -1.26 -5.24 115.26 121.48 3gxx n ASN 68 Ca 0.44 -0.87 0.00 0.00 -0.60 0.00 0.00 54.58 53.55 3gxx n ASN 68 Cb -0.05 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.20 3gxx n ASN 68 CO 0.00 0.00 0.00 -2.65 1.40 0.00 0.00 177.26 176.01 3gxx n PRO 69 N 0.00 0.00 -0.03 1.20 -0.02 -1.26 -5.28 135.00 129.61 3gxx n PRO 69 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.48 3gxx n PRO 69 Cb 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 33.50 33.48 3gxx n PRO 69 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3gxx n GLY 73 N -0.34 -2.24 3.12 -1.23 0.00 -1.26 -5.27 105.19 97.98 3gxx n GLY 73 Ca 0.00 -1.51 -0.14 0.00 0.00 0.00 0.00 46.02 44.36 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 -0.88 0.69 -0.03 1.61 1.02 -1.26 -4.46 119.74 116.44 3gxx s LYS 74 Ca 0.00 -0.95 0.01 0.00 0.02 0.00 0.00 55.97 55.05 3gxx s LYS 74 Cb 0.00 -0.46 0.02 0.00 -0.52 0.00 0.00 37.83 36.87 3gxx s LYS 74 CO 0.00 0.08 -0.03 0.54 -0.92 0.00 0.00 175.35 175.02 3gxx s VAL 75 N -1.81 0.33 -0.06 3.17 0.11 -1.26 -4.87 120.40 116.01 3gxx s VAL 75 Ca -0.03 -0.05 -0.19 0.00 -2.93 0.00 0.00 61.98 58.79 3gxx s VAL 75 Cb -0.07 -0.37 -0.05 0.00 -1.53 0.00 0.00 36.38 34.37 3gxx s VAL 75 CO 0.00 0.16 0.51 -0.76 -3.33 0.00 0.00 175.10 171.68 3gxx s LEU 76 N 0.69 4.35 0.01 2.54 1.43 -0.88 -4.44 118.68 122.38 3gxx s LEU 76 Ca -0.08 0.96 0.06 0.00 -1.03 0.00 0.00 54.13 54.04 3gxx s LEU 76 Cb -0.11 -2.77 -0.03 0.00 0.03 0.00 0.00 46.19 43.31 3gxx s LEU 76 CO -0.01 0.07 -0.16 -0.69 0.23 0.00 0.00 176.35 175.80 3gxx s VAL 77 N 0.13 2.93 -0.50 -1.59 1.01 -0.42 -0.45 120.40 121.51 3gxx s VAL 77 Ca 0.28 -1.02 0.06 0.00 0.00 0.00 0.00 61.98 61.30 3gxx s VAL 77 Cb -0.16 -2.21 0.22 0.00 0.00 0.00 0.00 36.38 34.23 3gxx s VAL 77 CO 0.13 0.41 0.53 0.52 0.00 0.00 0.00 175.10 176.70 3gxx n VAL 78 N 1.76 0.26 -2.81 2.92 0.31 0.97 -2.51 118.33 119.23 3gxx n VAL 78 Ca -0.16 -4.30 -0.09 0.00 -0.01 0.00 0.00 64.34 59.78 3gxx n VAL 78 Cb 0.52 -1.96 0.04 0.00 -0.91 0.00 0.00 33.84 31.53 3gxx n VAL 78 CO 0.00 0.00 0.00 -1.84 -1.32 0.00 0.00 176.83 173.67 3gxx n GLU 79 N 1.65 -1.56 -0.99 5.55 0.28 -1.26 -3.35 120.64 120.95 3gxx n GLU 79 Ca 0.25 0.81 0.00 0.00 -0.16 0.00 0.00 57.16 58.06 3gxx n GLU 79 Cb 0.47 -4.82 0.00 0.00 1.43 0.00 0.00 31.44 28.51 3gxx n GLU 79 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 3gxx n GLY 80 N -1.36 0.53 3.36 -1.84 0.00 -1.26 -5.02 105.19 99.59 3gxx n GLY 80 Ca -0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 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 -0.01 3.43 -0.24 1.61 -1.52 -1.21 -5.10 119.66 116.62 3gxx s GLN 81 Ca 0.00 -0.62 -0.12 0.00 -1.95 0.00 0.00 55.36 52.67 3gxx s GLN 81 Cb 0.00 -2.90 -0.05 0.00 -0.22 0.00 0.00 33.01 29.84 3gxx s GLN 81 CO 0.00 -0.02 0.21 1.03 -0.25 0.00 0.00 175.29 176.26 3gxx s ARG 82 N 1.01 4.08 0.09 2.91 0.52 -1.26 -0.02 118.95 126.27 3gxx s ARG 82 Ca 0.00 -0.18 0.08 0.00 -0.52 0.00 0.00 55.73 55.11 3gxx s ARG 82 Cb -0.15 -3.55 -0.03 0.00 0.52 0.00 0.00 34.95 31.74 3gxx s ARG 82 CO -0.00 0.01 -0.22 0.71 0.02 0.00 0.00 175.30 175.82 3gxx s TYR 83 N 1.20 1.88 -0.37 -0.53 2.02 0.41 -5.02 117.35 116.93 3gxx s TYR 83 Ca 0.10 -0.40 0.22 0.00 -0.37 0.00 0.00 57.07 56.62 3gxx s TYR 83 Cb -0.14 -1.06 -0.11 0.00 -0.40 0.00 0.00 41.96 40.25 3gxx s TYR 83 CO 0.06 0.19 0.84 0.72 -1.57 0.00 0.00 175.55 175.79 3gxx n HIS 84 N 1.31 0.31 -3.92 2.71 8.25 -1.26 -2.08 115.22 120.53 3gxx n HIS 84 Ca -0.19 0.09 -0.09 0.00 -0.26 0.00 0.00 57.72 57.27 3gxx n HIS 84 Cb 0.53 -0.53 -0.09 0.00 1.12 0.00 0.00 29.99 31.02 3gxx n HIS 84 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 3gxx s ASP 85 N -4.35 0.18 0.36 0.41 2.15 -1.26 -4.85 116.67 109.31 3gxx s ASP 85 Ca -0.01 -0.60 0.12 0.00 0.43 0.00 0.00 52.55 52.50 3gxx s ASP 85 Cb 0.13 0.26 0.68 0.00 -0.30 0.00 0.00 42.92 43.70 3gxx s ASP 85 CO 0.84 -0.59 1.80 0.25 -0.17 0.00 0.00 175.17 177.31 3gxx h LEU 86 N 3.32 0.00 -1.37 -1.34 5.85 -2.00 -2.62 115.31 117.15 3gxx h LEU 86 Ca -0.33 -0.00 0.07 0.00 0.84 0.00 0.00 57.88 58.46 3gxx h LEU 86 Cb 1.18 -0.00 -0.05 0.00 0.37 0.00 0.00 40.66 42.17 3gxx h LEU 86 CO 0.54 0.40 0.49 0.44 -0.34 0.00 0.00 178.44 179.96 3gxx h ASP 87 N 0.00 0.66 -0.44 1.25 3.32 -1.99 -2.17 116.42 117.05 3gxx h ASP 87 Ca -0.00 0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.05 3gxx h ASP 87 Cb 0.70 -0.13 -0.02 0.00 0.22 0.00 0.00 39.33 40.10 3gxx h ASP 87 CO 0.05 0.41 0.27 1.56 -1.72 0.00 0.00 179.24 179.82 3gxx h GLN 88 N 0.74 0.60 -0.23 3.56 1.08 -1.88 -1.23 115.11 117.75 3gxx h GLN 88 Ca 0.33 -0.04 -0.09 0.00 -1.45 0.00 0.00 58.65 57.40 3gxx h GLN 88 Cb 0.32 -0.13 -0.00 0.00 -0.05 0.00 0.00 27.48 27.62 3gxx h GLN 88 CO -0.11 0.42 -0.20 0.82 -0.95 0.00 0.00 178.83 178.81 3gxx h ILE 89 N 0.61 1.32 0.29 2.54 2.04 -1.47 -2.64 117.51 120.19 3gxx h ILE 89 Ca 0.16 -1.34 -0.00 0.00 1.00 0.00 0.00 64.86 64.68 3gxx h ILE 89 Cb -0.03 1.67 -0.02 0.00 -0.74 0.00 0.00 36.82 37.71 3gxx h ILE 89 CO -0.03 0.42 -0.26 0.40 0.00 0.00 0.00 178.15 178.68 3gxx h ILE 90 N 0.24 0.45 -0.81 -0.67 1.08 -1.16 -1.35 117.51 115.29 3gxx h ILE 90 Ca 0.04 0.00 0.12 0.00 -0.39 0.00 0.00 64.86 64.63 3gxx h ILE 90 Cb 0.74 0.45 -0.13 0.00 -3.07 0.00 0.00 36.82 34.81 3gxx h ILE 90 CO 0.05 0.00 -0.43 0.58 -0.69 0.00 0.00 178.15 177.66 3gxx h VAL 91 N -0.57 0.05 -0.78 1.67 2.07 -1.26 0.72 116.25 118.15 3gxx h VAL 91 Ca -0.01 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.53 3gxx h VAL 91 Cb 0.51 0.05 -0.04 0.00 -1.52 0.00 0.00 31.29 30.29 3gxx h VAL 91 CO -0.04 0.00 0.50 -0.33 0.02 0.00 0.00 177.57 177.72 3gxx h GLU 92 N -0.09 0.97 -0.00 1.57 5.08 -1.12 0.22 114.58 121.21 3gxx h GLU 92 Ca 0.25 -0.06 -0.16 0.00 -1.00 0.00 0.00 59.36 58.39 3gxx h GLU 92 Cb 0.55 -0.22 -0.02 0.00 0.50 0.00 0.00 28.75 29.56 3gxx h GLU 92 CO -0.85 0.64 -0.76 1.88 -1.00 0.00 0.00 179.01 178.92 3gxx h TYR 93 N 1.00 0.05 -0.55 4.33 -1.99 -0.58 0.15 116.97 119.38 3gxx h TYR 93 Ca 0.30 -0.02 -0.09 0.00 2.00 0.00 0.00 58.73 60.92 3gxx h TYR 93 Cb -0.04 -0.01 -0.02 0.00 2.00 0.00 0.00 36.73 38.67 3gxx h TYR 93 CO -0.03 0.78 -0.02 -0.07 -0.00 0.00 0.00 178.16 178.83 3gxx h LEU 94 N 0.02 0.96 -1.15 3.88 3.38 -0.34 -1.23 115.31 120.83 3gxx h LEU 94 Ca -0.01 -0.31 -0.07 0.00 0.09 0.00 0.00 57.88 57.57 3gxx h LEU 94 Cb 1.35 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.83 3gxx h LEU 94 CO 0.10 1.04 -0.18 1.56 0.09 0.00 0.00 178.44 181.06 3gxx h GLN 95 N 0.85 0.39 -0.30 1.13 4.20 -0.22 -1.04 115.11 120.12 3gxx h GLN 95 Ca 0.15 -0.12 -0.01 0.00 0.06 0.00 0.00 58.65 58.73 3gxx h GLN 95 Cb 0.56 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.29 3gxx h GLN 95 CO 0.03 0.56 0.14 -0.97 -0.67 0.00 0.00 178.83 177.91 3gxx h ASN 96 N 0.35 0.41 -0.08 1.46 -1.24 -0.71 0.30 115.58 116.07 3gxx h ASN 96 Ca 0.06 -0.14 -0.00 0.00 0.71 0.00 0.00 56.30 56.93 3gxx h ASN 96 Cb 0.52 -0.10 -0.00 0.00 0.73 0.00 0.00 38.32 39.46 3gxx h ASN 96 CO 0.03 0.44 0.03 0.50 -1.29 0.00 0.00 177.43 177.14 3gxx h LYS 97 N 0.35 0.12 0.85 6.67 3.64 -0.84 -1.14 116.57 126.23 3gxx h LYS 97 Ca 0.10 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.42 3gxx h LYS 97 Cb 0.15 -0.02 0.01 0.00 -0.41 0.00 0.00 32.23 31.95 3gxx h LYS 97 CO -0.01 0.23 -0.41 0.82 -2.27 0.00 0.00 179.45 177.81 3gxx h ILE 98 N -0.02 0.11 -1.01 2.00 2.04 -1.06 -1.68 117.51 117.90 3gxx h ILE 98 Ca 0.03 -0.07 0.26 0.00 1.00 0.00 0.00 64.86 66.08 3gxx h ILE 98 Cb 0.15 0.12 -0.07 0.00 -0.74 0.00 0.00 36.82 36.29 3gxx h ILE 98 CO -0.00 0.00 0.68 -0.09 0.00 0.00 0.00 178.15 178.74 3gxx h ARG 99 N -1.21 0.25 0.20 2.37 2.43 -0.90 -1.33 114.38 116.20 3gxx h ARG 99 Ca -0.12 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.03 3gxx h ARG 99 Cb 0.88 -0.06 0.00 0.00 -0.42 0.00 0.00 29.97 30.38 3gxx h ARG 99 CO 0.19 0.17 -0.10 -0.07 -1.51 0.00 0.00 179.97 178.65 3gxx h LEU 100 N 0.26 -0.23 0.00 3.80 3.38 -0.94 -2.97 115.31 118.62 3gxx h LEU 100 Ca 0.53 -0.30 0.00 0.00 0.09 0.00 0.00 57.88 58.20 3gxx h LEU 100 Cb 1.59 0.06 0.00 0.00 0.09 0.00 0.00 40.66 42.40 3gxx h LEU 100 CO -0.17 0.25 0.00 0.00 0.09 0.00 0.00 178.44 178.61 3gxx n LEU 101 N -4.99 0.00 -0.68 1.67 -0.00 -0.58 -0.68 117.00 111.73 3gxx n LEU 101 Ca -0.08 0.15 0.08 0.00 -0.00 0.00 0.00 56.01 56.16 3gxx n LEU 101 Cb 0.26 -0.15 0.08 0.00 -0.00 0.00 0.00 43.42 43.61 3gxx n LEU 101 CO 0.28 -0.13 0.52 0.59 -0.00 0.00 0.00 177.39 178.65 3gxx n ASN 102 N -1.15 2.45 -0.83 1.45 3.02 -0.74 -5.08 115.26 114.37 3gxx n ASN 102 Ca 0.03 -1.71 0.10 0.00 -0.03 0.00 0.00 54.58 52.97 3gxx n ASN 102 Cb 0.02 -0.02 0.09 0.00 -0.61 0.00 0.00 39.78 39.26 3gxx n ASN 102 CO 0.00 0.00 0.00 1.21 -2.62 0.00 0.00 177.26 175.85