#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hgx s LYS 2 N 0.00 3.08 0.93 2.12 1.02 -1.26 -5.11 119.74 120.52 3hgx s LYS 2 Ca 0.00 -0.52 -0.11 0.00 0.02 0.00 0.00 55.97 55.37 3hgx s LYS 2 Cb 0.00 -2.86 0.15 0.00 -0.52 0.00 0.00 37.83 34.60 3hgx s LYS 2 CO 0.00 0.63 1.12 0.95 -0.92 0.00 0.00 175.35 177.12 3hgx s THR 3 N -1.28 2.30 0.24 2.17 -4.23 -1.26 -4.78 115.64 108.80 3hgx s THR 3 Ca 0.26 0.10 -0.05 0.00 -1.18 0.00 0.00 61.69 60.82 3hgx s THR 3 Cb -0.12 -2.23 0.22 0.00 1.34 0.00 0.00 72.50 71.71 3hgx s THR 3 CO 0.17 -0.13 1.70 -0.65 -0.54 0.00 0.00 174.62 175.18 3hgx h PRO 4 N -1.85 0.32 -0.04 3.99 0.11 -1.99 -2.10 132.00 130.45 3hgx h PRO 4 Ca -0.46 -0.02 -0.08 0.00 0.11 0.00 0.00 66.00 65.55 3hgx h PRO 4 Cb 1.27 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.30 3hgx h PRO 4 CO 0.45 0.21 -0.34 1.49 -0.21 0.00 0.00 178.00 179.60 3hgx h GLU 5 N 0.33 0.07 -0.00 1.05 4.81 -2.05 -2.83 114.58 115.96 3hgx h GLU 5 Ca 0.41 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.61 3hgx h GLU 5 Cb 0.67 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.05 3hgx h GLU 5 CO -0.47 0.41 -0.21 -0.25 -0.73 0.00 0.00 179.01 177.76 3hgx n ASP 6 N -4.12 0.30 -4.73 1.04 10.43 -0.83 -4.89 116.55 113.75 3hgx n ASP 6 Ca -0.02 -0.03 -0.42 0.00 2.57 0.00 0.00 54.79 56.89 3hgx n ASP 6 Cb 0.39 -0.13 -0.03 0.00 1.84 0.00 0.00 41.12 43.20 3hgx n ASP 6 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 3hgx n THR 8 N 3.05 0.00 -3.82 0.00 -2.24 -1.26 -5.02 114.28 104.99 3hgx n THR 8 Ca 0.09 -0.38 0.00 0.00 -2.27 0.00 0.00 64.05 61.49 3hgx n THR 8 Cb 0.41 1.18 0.01 0.00 -2.10 0.00 0.00 70.33 69.83 3hgx n THR 8 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3hgx n GLY 9 N 1.01 0.64 0.14 3.38 0.00 -1.26 -5.05 105.19 104.04 3hgx n GLY 9 Ca 0.06 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 45.10 3hgx n GLY 9 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3hgx h LEU 10 N 0.00 0.00 -0.59 0.99 3.38 -1.99 -3.06 115.31 114.03 3hgx h LEU 10 Ca -0.12 0.00 0.06 0.00 0.09 0.00 0.00 57.88 57.91 3hgx h LEU 10 Cb 0.60 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.29 3hgx h LEU 10 CO 0.17 0.58 0.30 0.00 0.09 0.00 0.00 178.44 179.58 3hgx h ALA 11 N 1.42 0.78 -0.41 1.53 0.00 -1.97 0.28 119.26 120.89 3hgx h ALA 11 Ca -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 3hgx h ALA 11 Cb 1.08 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.78 3hgx h ALA 11 CO 0.08 -0.05 0.15 -0.44 0.00 0.00 0.00 179.25 178.98 3hgx h ASP 12 N 0.56 0.58 -0.13 0.00 3.32 -1.96 0.37 116.42 119.16 3hgx h ASP 12 Ca 0.27 -0.18 0.01 0.00 0.02 0.00 0.00 57.03 57.15 3hgx h ASP 12 Cb 0.20 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.59 3hgx h ASP 12 CO -0.19 0.61 0.05 0.40 -1.72 0.00 0.00 179.24 178.39 3hgx h ILE 13 N 0.52 0.98 0.00 0.35 1.08 -1.37 -2.94 117.51 116.13 3hgx h ILE 13 Ca 0.13 -0.04 -0.06 0.00 -0.39 0.00 0.00 64.86 64.50 3hgx h ILE 13 Cb 0.22 0.85 -0.01 0.00 -3.07 0.00 0.00 36.82 34.81 3hgx h ILE 13 CO -0.01 0.02 -0.29 0.03 -0.69 0.00 0.00 178.15 177.21 3hgx h ARG 14 N 0.12 0.00 -0.69 2.37 3.08 -0.28 -1.51 114.38 117.48 3hgx h ARG 14 Ca 0.05 0.00 -0.04 0.00 0.07 0.00 0.00 59.98 60.06 3hgx h ARG 14 Cb 0.02 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.04 3hgx h ARG 14 CO -0.05 0.29 0.25 1.49 -1.07 0.00 0.00 179.97 180.89 3hgx h GLU 15 N 0.00 1.04 0.03 0.04 4.81 -0.78 -1.87 114.58 117.85 3hgx h GLU 15 Ca -0.00 -0.20 -0.24 0.00 -0.13 0.00 0.00 59.36 58.79 3hgx h GLU 15 Cb 0.91 -0.16 0.01 0.00 0.63 0.00 0.00 28.75 30.14 3hgx h GLU 15 CO 0.04 0.88 -1.01 0.00 -0.73 0.00 0.00 179.01 178.18 3hgx h ALA 16 N 1.11 0.28 -0.49 2.92 0.00 -1.28 -2.93 119.26 118.88 3hgx h ALA 16 Ca 0.23 -0.73 -0.13 0.00 0.00 0.00 0.00 54.91 54.27 3hgx h ALA 16 Cb 0.24 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3hgx h ALA 16 CO -0.01 0.81 -0.21 0.82 0.00 0.00 0.00 179.25 180.66 3hgx h ILE 17 N 0.23 1.27 -0.39 0.00 2.04 -1.30 -1.31 117.51 118.05 3hgx h ILE 17 Ca -0.10 -1.38 0.01 0.00 1.00 0.00 0.00 64.86 64.39 3hgx h ILE 17 Cb 1.66 1.10 -0.02 0.00 -0.74 0.00 0.00 36.82 38.83 3hgx h ILE 17 CO 0.18 0.48 0.25 0.44 0.00 0.00 0.00 178.15 179.50 3hgx h ASP 18 N 0.87 0.44 -0.24 1.72 3.32 -1.41 0.13 116.42 121.25 3hgx h ASP 18 Ca 0.11 -0.01 0.03 0.00 0.02 0.00 0.00 57.03 57.18 3hgx h ASP 18 Cb 0.79 -0.11 -0.03 0.00 0.22 0.00 0.00 39.33 40.21 3hgx h ASP 18 CO 0.07 0.32 0.07 -0.09 -1.72 0.00 0.00 179.24 177.88 3hgx h ARG 19 N 0.52 0.16 -0.52 3.56 9.65 -1.42 -0.65 114.38 125.69 3hgx h ARG 19 Ca 0.14 -0.01 -0.00 0.00 -1.10 0.00 0.00 59.98 59.01 3hgx h ARG 19 Cb -0.05 -0.04 -0.02 0.00 -1.39 0.00 0.00 29.97 28.47 3hgx h ARG 19 CO -0.04 0.11 0.31 0.82 2.80 0.00 0.00 179.97 183.97 3hgx h ILE 20 N 0.17 1.16 -0.56 1.20 2.04 -0.99 -1.05 117.51 119.48 3hgx h ILE 20 Ca 0.11 -0.34 -0.04 0.00 1.00 0.00 0.00 64.86 65.58 3hgx h ILE 20 Cb 0.09 0.45 -0.03 0.00 -0.74 0.00 0.00 36.82 36.59 3hgx h ILE 20 CO -0.12 0.16 0.19 0.44 0.00 0.00 0.00 178.15 178.81 3hgx h ASP 21 N 0.69 0.76 -0.35 1.72 3.32 -0.55 -1.31 116.42 120.69 3hgx h ASP 21 Ca 0.19 -0.11 -0.15 0.00 0.02 0.00 0.00 57.03 56.98 3hgx h ASP 21 Cb -0.02 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.33 3hgx h ASP 21 CO -0.04 0.71 -0.34 0.25 -1.72 0.00 0.00 179.24 178.10 3hgx h LEU 22 N 0.81 0.94 -0.71 1.55 6.46 -0.74 -0.70 115.31 122.92 3hgx h LEU 22 Ca 0.19 -0.40 0.02 0.00 -0.12 0.00 0.00 57.88 57.56 3hgx h LEU 22 Cb 0.21 -0.26 -0.04 0.00 -0.73 0.00 0.00 40.66 39.84 3hgx h LEU 22 CO -0.01 1.18 0.46 0.44 -0.62 0.00 0.00 178.44 179.89 3hgx h ASP 23 N 0.74 0.77 -0.12 1.25 3.32 -0.81 0.28 116.42 121.85 3hgx h ASP 23 Ca 0.07 -0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.11 3hgx h ASP 23 Cb 0.91 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 40.28 3hgx h ASP 23 CO 0.08 0.54 0.07 0.40 -1.72 0.00 0.00 179.24 178.62 3hgx h ILE 24 N 0.91 1.08 -0.86 0.35 2.04 -0.91 0.17 117.51 120.29 3hgx h ILE 24 Ca 0.27 -0.20 0.01 0.00 1.00 0.00 0.00 64.86 65.94 3hgx h ILE 24 Cb -0.04 0.99 -0.04 0.00 -0.74 0.00 0.00 36.82 36.99 3hgx h ILE 24 CO -0.08 0.07 0.56 0.58 0.00 0.00 0.00 178.15 179.27 3hgx h VAL 25 N 0.11 1.22 -0.54 1.67 2.07 -0.71 -0.36 116.25 119.72 3hgx h VAL 25 Ca 0.04 -0.42 -0.08 0.00 0.82 0.00 0.00 66.70 67.06 3hgx h VAL 25 Cb 0.05 -0.03 -0.02 0.00 -1.52 0.00 0.00 31.29 29.77 3hgx h VAL 25 CO -0.01 0.22 0.02 1.56 0.02 0.00 0.00 177.57 179.38 3hgx h GLN 26 N 1.17 0.95 0.07 1.57 4.20 -0.07 0.69 115.11 123.68 3hgx h GLN 26 Ca 0.31 -0.29 -0.00 0.00 0.06 0.00 0.00 58.65 58.73 3hgx h GLN 26 Cb -0.12 -0.09 0.00 0.00 0.30 0.00 0.00 27.48 27.57 3hgx h GLN 26 CO -0.07 0.95 -0.03 0.00 -0.67 0.00 0.00 178.83 179.01 3hgx h ALA 27 N 0.96 -0.09 -0.92 3.87 0.00 -0.34 -1.28 119.26 121.46 3hgx h ALA 27 Ca 0.16 -0.08 0.16 0.00 0.00 0.00 0.00 54.91 55.14 3hgx h ALA 27 Cb 0.51 0.04 -0.10 0.00 0.00 0.00 0.00 17.79 18.24 3hgx h ALA 27 CO 0.02 -0.49 0.52 -0.07 0.00 0.00 0.00 179.25 179.24 3hgx h LEU 28 N -0.22 0.68 -0.76 0.00 3.38 -0.98 0.19 115.31 117.60 3hgx h LEU 28 Ca -0.01 0.09 0.07 0.00 0.09 0.00 0.00 57.88 58.12 3hgx h LEU 28 Cb 0.19 -0.03 -0.06 0.00 0.09 0.00 0.00 40.66 40.84 3hgx h LEU 28 CO 0.02 0.29 0.43 1.23 0.09 0.00 0.00 178.44 180.50 3hgx h GLY 29 N 0.73 1.15 1.61 0.83 0.00 -0.36 -2.69 103.07 104.34 3hgx h GLY 29 Ca 0.50 -0.30 -0.19 0.00 0.00 0.00 0.00 47.33 47.35 3hgx h GLY 29 CO -0.35 0.16 -0.78 -0.09 0.00 0.00 0.00 176.54 175.47 3hgx h ARG 30 N 0.77 0.37 -0.95 4.80 9.65 -0.06 -3.11 114.38 125.85 3hgx h ARG 30 Ca 0.35 -0.33 0.11 0.00 -1.10 0.00 0.00 59.98 59.01 3hgx h ARG 30 Cb 0.26 0.08 -0.07 0.00 -1.39 0.00 0.00 29.97 28.84 3hgx h ARG 30 CO -0.21 0.98 0.61 -0.09 2.80 0.00 0.00 179.97 184.06 3hgx h ARG 31 N 0.24 0.92 -0.23 0.20 2.43 -0.40 -2.35 114.38 115.20 3hgx h ARG 31 Ca -0.04 -0.06 -0.07 0.00 -0.81 0.00 0.00 59.98 59.00 3hgx h ARG 31 Cb 1.37 -0.21 -0.01 0.00 -0.42 0.00 0.00 29.97 30.70 3hgx h ARG 31 CO 0.13 0.61 -0.19 1.98 -1.51 0.00 0.00 179.97 181.00 3hgx h MET 32 N 0.95 0.40 -0.79 0.20 4.05 -1.41 -0.91 114.93 117.41 3hgx h MET 32 Ca 0.45 -0.12 0.02 0.00 -0.28 0.00 0.00 59.70 59.77 3hgx h MET 32 Cb 0.44 -0.04 -0.04 0.00 -0.80 0.00 0.00 31.60 31.16 3hgx h MET 32 CO -0.21 0.57 0.51 -0.44 0.23 0.00 0.00 176.91 177.57 3hgx h ASP 33 N 0.36 0.87 0.70 1.39 3.32 -1.49 -0.46 116.42 121.11 3hgx h ASP 33 Ca 0.06 -0.01 -0.16 0.00 0.02 0.00 0.00 57.03 56.94 3hgx h ASP 33 Cb 0.54 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.86 3hgx h ASP 33 CO 0.04 0.61 -0.75 1.88 -1.72 0.00 0.00 179.24 179.30 3hgx h TYR 34 N 1.02 0.06 -0.19 4.55 -1.99 -1.36 -2.57 116.97 116.49 3hgx h TYR 34 Ca 0.30 -0.03 -0.18 0.00 2.00 0.00 0.00 58.73 60.82 3hgx h TYR 34 Cb -0.05 -0.01 0.01 0.00 2.00 0.00 0.00 36.73 38.68 3hgx h TYR 34 CO -0.02 0.77 -0.59 0.28 -0.00 0.00 0.00 178.16 178.60 3hgx h VAL 35 N 0.02 1.30 -0.81 -2.88 2.07 -0.93 -1.83 116.25 113.20 3hgx h VAL 35 Ca -0.01 -1.82 -0.01 0.00 0.82 0.00 0.00 66.70 65.68 3hgx h VAL 35 Cb 1.32 1.92 -0.04 0.00 -1.52 0.00 0.00 31.29 32.97 3hgx h VAL 35 CO 0.10 0.57 0.47 0.11 0.02 0.00 0.00 177.57 178.84 3hgx h LYS 36 N 0.44 1.11 0.00 1.57 1.57 -1.13 -2.46 116.57 117.67 3hgx h LYS 36 Ca -0.02 -0.11 -0.04 0.00 -1.87 0.00 0.00 60.65 58.61 3hgx h LYS 36 Cb 1.22 -0.23 -0.01 0.00 0.08 0.00 0.00 32.23 33.30 3hgx h LYS 36 CO 0.13 0.80 -0.17 0.00 -0.57 0.00 0.00 179.45 179.64 3hgx h ALA 37 N 1.25 1.18 0.00 3.86 0.00 -1.37 -2.60 119.26 121.57 3hgx h ALA 37 Ca 0.29 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 55.03 3hgx h ALA 37 Cb -0.01 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 3hgx h ALA 37 CO -0.05 0.21 -0.09 0.00 0.00 0.00 0.00 179.25 179.32 3hgx h ALA 38 N 1.83 1.08 0.00 0.00 0.00 -0.83 -3.01 119.26 118.33 3hgx h ALA 38 Ca -0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 3hgx h ALA 38 Cb 0.50 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 3hgx h ALA 38 CO 0.02 0.11 -0.06 0.66 0.00 0.00 0.00 179.25 179.98 3hgx h SER 39 N 0.00 0.00 1.25 0.00 4.64 -1.47 -2.73 113.55 115.24 3hgx h SER 39 Ca -0.00 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.30 3hgx h SER 39 Cb 0.47 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.56 3hgx h SER 39 CO 0.01 0.06 -0.10 0.03 -0.87 0.00 0.00 176.83 175.97 3hgx h ARG 40 N 0.00 0.00 -0.71 4.77 3.08 -1.72 -2.99 114.38 116.82 3hgx h ARG 40 Ca -0.00 0.00 -0.29 0.00 0.07 0.00 0.00 59.98 59.76 3hgx h ARG 40 Cb 0.37 0.00 -0.17 0.00 0.08 0.00 0.00 29.97 30.25 3hgx h ARG 40 CO 0.01 0.10 0.30 1.19 -1.07 0.00 0.00 179.97 180.50 3hgx n PHE 41 N -3.19 2.25 -4.10 3.04 3.01 -1.03 -4.85 117.46 112.59 3hgx n PHE 41 Ca 0.01 -1.48 -0.33 0.00 1.01 0.00 0.00 57.45 56.67 3hgx n PHE 41 Cb 0.42 -0.70 -0.16 0.00 -0.01 0.00 0.00 39.48 39.03 3hgx n PHE 41 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3hgx s ALA 42 N -3.14 2.37 0.27 4.37 0.00 -1.13 -5.01 121.76 119.48 3hgx s ALA 42 Ca 0.53 -1.34 0.26 0.00 0.00 0.00 0.00 51.96 51.41 3hgx s ALA 42 Cb 0.44 -1.27 1.21 0.00 0.00 0.00 0.00 23.12 23.49 3hgx s ALA 42 CO 0.09 -0.56 1.95 0.00 0.00 0.00 0.00 175.76 177.25 3hgx h ALA 43 N 7.90 1.13 -2.84 0.00 0.00 -1.88 -3.46 119.26 120.10 3hgx h ALA 43 Ca -0.39 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 54.34 3hgx h ALA 43 Cb 1.12 -0.03 -0.10 0.00 0.00 0.00 0.00 17.79 18.78 3hgx h ALA 43 CO 0.59 0.21 -0.01 -1.54 0.00 0.00 0.00 179.25 178.50 3hgx s SER 44 N -6.12 -0.21 0.47 0.00 1.04 -1.26 -5.04 113.70 102.58 3hgx s SER 44 Ca -0.01 -0.56 0.14 0.00 0.48 0.00 0.00 55.95 56.00 3hgx s SER 44 Cb 0.11 0.57 1.09 0.00 0.10 0.00 0.00 66.02 67.90 3hgx s SER 44 CO 0.60 -1.05 2.06 -0.08 0.98 0.00 0.00 173.24 175.76 3hgx h GLU 45 N 2.23 0.07 0.00 4.02 4.81 -1.99 -2.36 114.58 121.37 3hgx h GLU 45 Ca -0.28 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 58.94 3hgx h GLU 45 Cb 1.26 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 30.62 3hgx h GLU 45 CO 0.38 0.13 0.00 0.00 -0.73 0.00 0.00 179.01 178.79 3hgx h ALA 46 N 1.88 1.00 0.00 2.92 0.00 -1.99 -3.15 119.26 119.92 3hgx h ALA 46 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3hgx h ALA 46 Cb 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.93 3hgx h ALA 46 CO 0.01 0.00 -0.20 0.00 0.00 0.00 0.00 179.25 179.06 3hgx n ALA 47 N -2.04 2.66 0.02 0.00 0.00 -0.89 -4.23 120.51 116.03 3hgx n ALA 47 Ca 0.02 -0.16 -0.12 0.00 0.00 0.00 0.00 53.44 53.18 3hgx n ALA 47 Cb 0.35 -1.35 -0.09 0.00 0.00 0.00 0.00 19.45 18.35 3hgx n ALA 47 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3hgx h ILE 48 N 0.00 1.12 -0.13 0.00 2.04 -1.63 -3.33 117.51 115.58 3hgx h ILE 48 Ca 0.00 -1.24 0.04 0.00 1.00 0.00 0.00 64.86 64.65 3hgx h ILE 48 Cb 0.59 1.86 -0.01 0.00 -0.74 0.00 0.00 36.82 38.52 3hgx h ILE 48 CO 0.00 0.28 0.14 -0.65 0.00 0.00 0.00 178.15 177.92 3hgx h PRO 49 N -0.75 0.00 -5.86 2.37 0.11 -1.78 -3.46 132.00 122.63 3hgx h PRO 49 Ca -0.01 0.00 -0.32 0.00 0.11 0.00 0.00 66.00 65.77 3hgx h PRO 49 Cb 0.56 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.68 3hgx h PRO 49 CO 0.02 0.00 -0.81 0.00 -0.21 0.00 0.00 178.00 177.01 3hgx n ALA 50 N -2.34 -2.13 0.22 -0.75 0.00 -1.25 -4.75 120.51 109.51 3hgx n ALA 50 Ca 0.00 -0.04 0.06 0.00 0.00 0.00 0.00 53.44 53.46 3hgx n ALA 50 Cb 0.25 -0.86 0.56 0.00 0.00 0.00 0.00 19.45 19.40 3hgx n ALA 50 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.50 176.15 3hgx h PRO 51 N 0.59 0.04 -0.40 0.00 0.11 -1.94 -1.84 132.00 128.56 3hgx h PRO 51 Ca -0.43 -0.01 -0.08 0.00 0.11 0.00 0.00 66.00 65.59 3hgx h PRO 51 Cb 0.98 -0.01 -0.02 0.00 0.11 0.00 0.00 31.00 32.07 3hgx h PRO 51 CO 0.22 0.11 -0.07 1.49 -0.21 0.00 0.00 178.00 179.55 3hgx h GLU 52 N 0.04 0.67 -0.10 1.05 4.81 -1.99 -0.24 114.58 118.82 3hgx h GLU 52 Ca 0.01 -0.19 -0.07 0.00 -0.13 0.00 0.00 59.36 58.98 3hgx h GLU 52 Cb 0.15 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.46 3hgx h GLU 52 CO 0.01 0.73 -0.22 -0.09 -0.73 0.00 0.00 179.01 178.72 3hgx h ARG 53 N 0.62 0.33 0.30 1.92 9.65 -1.69 -2.15 114.38 123.36 3hgx h ARG 53 Ca 0.12 -0.22 0.00 0.00 -1.10 0.00 0.00 59.98 58.78 3hgx h ARG 53 Cb 0.49 0.03 -0.02 0.00 -1.39 0.00 0.00 29.97 29.07 3hgx h ARG 53 CO 0.03 0.81 -0.32 0.28 2.80 0.00 0.00 179.97 183.57 3hgx h VAL 54 N -0.11 0.34 -0.37 0.20 2.07 -1.38 0.19 116.25 117.19 3hgx h VAL 54 Ca 0.00 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.62 3hgx h VAL 54 Cb 0.81 0.34 -0.02 0.00 -1.52 0.00 0.00 31.29 30.90 3hgx h VAL 54 CO 0.05 0.00 0.26 0.00 0.02 0.00 0.00 177.57 177.90 3hgx h ALA 55 N -0.11 2.27 0.05 1.67 0.00 -1.05 -1.65 119.26 120.44 3hgx h ALA 55 Ca -0.01 -0.01 -0.28 0.00 0.00 0.00 0.00 54.91 54.60 3hgx h ALA 55 Cb 0.60 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.37 3hgx h ALA 55 CO -0.07 -0.37 -1.51 0.00 0.00 0.00 0.00 179.25 177.30 3hgx h ALA 56 N 1.82 0.49 -0.71 0.00 0.00 -1.18 -3.35 119.26 116.32 3hgx h ALA 56 Ca 0.17 -1.22 0.02 0.00 0.00 0.00 0.00 54.91 53.88 3hgx h ALA 56 Cb 0.61 0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.65 3hgx h ALA 56 CO -0.01 1.34 0.46 0.52 0.00 0.00 0.00 179.25 181.56 3hgx h MET 57 N 0.03 0.90 0.21 0.00 2.86 0.27 -3.24 114.93 115.94 3hgx h MET 57 Ca -0.22 -0.05 -0.01 0.00 -2.06 0.00 0.00 59.70 57.36 3hgx h MET 57 Cb 1.96 -0.20 0.00 0.00 0.06 0.00 0.00 31.60 33.42 3hgx h MET 57 CO 0.12 0.59 -0.10 -0.07 1.06 0.00 0.00 176.91 178.51 3hgx h LEU 58 N 0.92 -0.24 -2.25 1.22 3.38 -1.50 -1.18 115.31 115.67 3hgx h LEU 58 Ca 0.27 -0.20 0.02 0.00 0.09 0.00 0.00 57.88 58.06 3hgx h LEU 58 Cb -0.05 0.06 -0.00 0.00 0.09 0.00 0.00 40.66 40.76 3hgx h LEU 58 CO -0.08 0.08 0.06 1.55 0.09 0.00 0.00 178.44 180.15 3hgx h PRO 59 N -0.57 0.00 -0.15 1.13 0.13 -1.74 -1.19 132.00 129.61 3hgx h PRO 59 Ca -0.03 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.09 3hgx h PRO 59 Cb 0.42 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.55 3hgx h PRO 59 CO 0.05 0.00 0.07 1.49 -0.23 0.00 0.00 178.00 179.37 3hgx h GLU 60 N 0.00 0.22 -0.74 0.86 4.81 -1.43 -1.91 114.58 116.40 3hgx h GLU 60 Ca 0.03 -0.04 -0.05 0.00 -0.13 0.00 0.00 59.36 59.18 3hgx h GLU 60 Cb 0.16 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.47 3hgx h GLU 60 CO -0.00 0.28 0.28 0.00 -0.73 0.00 0.00 179.01 178.84 3hgx h ARG 61 N 0.10 1.11 -0.92 1.92 -0.00 -0.66 -2.64 114.38 113.30 3hgx h ARG 61 Ca 0.05 -0.20 0.02 0.00 -0.50 0.00 0.00 59.98 59.34 3hgx h ARG 61 Cb 0.14 -0.18 -0.05 0.00 0.00 0.00 0.00 29.97 29.88 3hgx h ARG 61 CO -0.01 0.91 0.60 0.00 0.00 0.00 0.00 179.97 181.48 3hgx h ALA 62 N 1.22 1.18 -0.19 0.04 0.00 -1.10 -1.59 119.26 118.81 3hgx h ALA 62 Ca 0.25 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 3hgx h ALA 62 Cb 0.23 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 3hgx h ALA 62 CO -0.02 0.53 0.05 -0.09 0.00 0.00 0.00 179.25 179.73 3hgx h ARG 63 N 1.22 0.31 -0.83 0.00 2.43 -1.23 -2.88 114.38 113.39 3hgx h ARG 63 Ca 0.35 -0.07 0.08 0.00 -0.81 0.00 0.00 59.98 59.52 3hgx h ARG 63 Cb -0.10 -0.04 -0.07 0.00 -0.42 0.00 0.00 29.97 29.34 3hgx h ARG 63 CO -0.09 0.42 0.50 -1.49 -1.51 0.00 0.00 179.97 177.80 3hgx h TRP 64 N 0.13 0.91 -0.51 2.20 6.55 -1.13 -0.93 115.95 123.17 3hgx h TRP 64 Ca 0.06 0.03 0.10 0.00 0.95 0.00 0.00 58.89 60.03 3hgx h TRP 64 Cb 0.25 -0.28 -0.09 0.00 -0.86 0.00 0.00 29.16 28.18 3hgx h TRP 64 CO 0.01 0.41 -0.05 0.00 -1.05 0.00 0.00 178.44 177.76 3hgx h ALA 65 N 1.43 0.43 -0.56 1.49 0.00 -1.24 -2.25 119.26 118.55 3hgx h ALA 65 Ca 0.39 0.17 -0.06 0.00 0.00 0.00 0.00 54.91 55.41 3hgx h ALA 65 Cb 0.28 0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.36 3hgx h ALA 65 CO -0.21 -0.41 0.13 0.93 0.00 0.00 0.00 179.25 179.69 3hgx h GLU 66 N 0.07 0.90 0.00 0.00 5.08 -0.99 -0.85 114.58 118.78 3hgx h GLU 66 Ca 0.25 -0.22 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 3hgx h GLU 66 Cb 0.39 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.53 3hgx h GLU 66 CO -0.47 0.84 0.00 0.39 -1.00 0.00 0.00 179.01 178.77 3hgx n GLU 67 N -4.39 0.15 -0.04 2.33 1.02 -0.61 -2.32 120.64 116.78 3hgx n GLU 67 Ca 0.02 0.19 0.03 0.00 -0.02 0.00 0.00 57.16 57.38 3hgx n GLU 67 Cb 0.24 -1.50 0.04 0.00 -0.02 0.00 0.00 31.44 30.20 3hgx n GLU 67 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3hgx n ASN 68 N -1.28 1.90 -0.01 1.62 4.13 -0.63 -5.01 115.26 115.98 3hgx n ASN 68 Ca 0.05 -2.25 0.00 0.00 1.68 0.00 0.00 54.58 54.05 3hgx n ASN 68 Cb 0.08 -0.13 0.00 0.00 -1.54 0.00 0.00 39.78 38.19 3hgx n ASN 68 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 3hgx n GLY 69 N -0.73 0.60 3.13 7.41 0.00 -0.98 -5.04 105.19 109.58 3hgx n GLY 69 Ca 0.05 -0.77 -0.23 0.00 0.00 0.00 0.00 46.02 45.07 3hgx n GLY 69 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3hgx s LEU 70 N -0.02 2.03 0.23 0.99 1.43 -0.42 -5.02 118.68 117.90 3hgx s LEU 70 Ca 0.00 -0.28 -0.31 0.00 -1.03 0.00 0.00 54.13 52.51 3hgx s LEU 70 Cb 0.00 -0.78 -0.12 0.00 0.03 0.00 0.00 46.19 45.32 3hgx s LEU 70 CO 0.00 0.19 1.67 -1.81 0.23 0.00 0.00 176.35 176.63 3hgx s ASP 71 N -0.36 6.39 0.02 2.29 1.01 -1.26 -3.36 116.67 121.39 3hgx s ASP 71 Ca 0.06 2.87 -0.28 0.00 0.71 0.00 0.00 52.55 55.91 3hgx s ASP 71 Cb -0.06 -2.61 -0.16 0.00 1.01 0.00 0.00 42.92 41.11 3hgx s ASP 71 CO -0.01 -0.94 1.16 0.00 0.21 0.00 0.00 175.17 175.60 3hgx h ALA 72 N 6.21 -0.97 -0.95 5.23 0.00 -1.91 -3.35 119.26 123.51 3hgx h ALA 72 Ca -0.44 -0.22 0.27 0.00 0.00 0.00 0.00 54.91 54.52 3hgx h ALA 72 Cb 1.21 0.38 -0.18 0.00 0.00 0.00 0.00 17.79 19.20 3hgx h ALA 72 CO 0.90 -0.91 0.04 -2.30 0.00 0.00 0.00 179.25 176.98 3hgx n PRO 73 N -5.43 -0.08 -0.20 0.00 -0.02 -1.26 0.31 135.00 128.33 3hgx n PRO 73 Ca -0.12 1.42 -0.08 0.00 -2.02 0.00 0.00 63.50 62.70 3hgx n PRO 73 Cb 0.39 -2.27 0.02 0.00 -0.02 0.00 0.00 33.50 31.62 3hgx n PRO 73 CO 0.00 0.00 0.00 0.35 1.98 0.00 0.00 175.50 177.83 3hgx h PHE 74 N 0.00 0.84 -0.38 6.00 3.04 -1.99 -0.09 116.94 124.35 3hgx h PHE 74 Ca 0.59 -0.05 -0.16 0.00 3.98 0.00 0.00 57.97 62.33 3hgx h PHE 74 Cb 1.23 -0.25 -0.01 0.00 2.56 0.00 0.00 35.95 39.48 3hgx h PHE 74 CO -0.46 0.67 -0.38 0.28 -2.02 0.00 0.00 178.31 176.39 3hgx h VAL 75 N 0.77 1.27 -0.33 1.41 2.07 -0.28 0.95 116.25 122.11 3hgx h VAL 75 Ca 0.19 -1.56 0.03 0.00 0.82 0.00 0.00 66.70 66.19 3hgx h VAL 75 Cb 0.17 1.38 -0.03 0.00 -1.52 0.00 0.00 31.29 31.28 3hgx h VAL 75 CO -0.02 0.52 0.13 -0.08 0.02 0.00 0.00 177.57 178.15 3hgx h GLU 76 N 0.75 0.28 -0.64 1.57 4.81 -1.11 -1.46 114.58 118.78 3hgx h GLU 76 Ca 0.06 -0.02 -0.07 0.00 -0.13 0.00 0.00 59.36 59.21 3hgx h GLU 76 Cb 0.97 -0.06 -0.03 0.00 0.63 0.00 0.00 28.75 30.26 3hgx h GLU 76 CO 0.09 0.19 0.14 0.78 -0.73 0.00 0.00 179.01 179.48 3hgx h GLY 77 N 0.29 1.10 0.87 1.92 0.00 -0.72 -0.61 103.07 105.93 3hgx h GLY 77 Ca 0.15 -0.68 0.02 0.00 0.00 0.00 0.00 47.33 46.81 3hgx h GLY 77 CO -0.13 0.64 0.22 -2.00 0.00 0.00 0.00 176.54 175.26 3hgx h LEU 78 N 0.97 0.34 -0.98 3.11 5.85 -0.55 -2.22 115.31 121.83 3hgx h LEU 78 Ca 0.20 0.01 -0.10 0.00 0.84 0.00 0.00 57.88 58.83 3hgx h LEU 78 Cb 0.37 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 3hgx h LEU 78 CO 0.00 0.25 -0.41 -0.26 -0.34 0.00 0.00 178.44 177.68 3hgx h PHE 79 N 0.44 0.24 -0.43 1.25 -1.00 -0.95 -1.59 116.94 114.90 3hgx h PHE 79 Ca 0.16 -0.06 0.06 0.00 2.81 0.00 0.00 57.97 60.94 3hgx h PHE 79 Cb 0.03 -0.05 -0.05 0.00 3.61 0.00 0.00 35.95 39.48 3hgx h PHE 79 CO -0.08 0.59 0.12 0.00 -1.61 0.00 0.00 178.31 177.33 3hgx h ALA 80 N 1.41 0.49 -0.66 2.45 0.00 -0.87 0.16 119.26 122.24 3hgx h ALA 80 Ca 0.02 0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.91 3hgx h ALA 80 Cb 0.80 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.63 3hgx h ALA 80 CO 0.06 -0.27 0.09 1.96 0.00 0.00 0.00 179.25 181.08 3hgx h GLN 81 N 0.27 1.11 0.55 0.00 4.20 -1.01 -2.30 115.11 117.94 3hgx h GLN 81 Ca 0.21 -0.31 -0.03 0.00 0.06 0.00 0.00 58.65 58.58 3hgx h GLN 81 Cb 0.22 -0.12 0.01 0.00 0.30 0.00 0.00 27.48 27.89 3hgx h GLN 81 CO -0.24 1.03 -0.26 0.82 -0.67 0.00 0.00 178.83 179.51 3hgx h ILE 82 N 1.04 0.42 -0.64 2.54 2.04 -1.00 -2.52 117.51 119.39 3hgx h ILE 82 Ca 0.20 -0.19 0.06 0.00 1.00 0.00 0.00 64.86 65.93 3hgx h ILE 82 Cb 0.47 0.50 -0.05 0.00 -0.74 0.00 0.00 36.82 37.00 3hgx h ILE 82 CO 0.02 0.03 0.35 0.40 0.00 0.00 0.00 178.15 178.95 3hgx h ILE 83 N -0.86 0.96 -0.33 -0.67 2.04 -0.69 -1.57 117.51 116.40 3hgx h ILE 83 Ca -0.08 -0.22 -0.08 0.00 1.00 0.00 0.00 64.86 65.48 3hgx h ILE 83 Cb 0.61 0.26 -0.02 0.00 -0.74 0.00 0.00 36.82 36.93 3hgx h ILE 83 CO 0.12 0.12 -0.14 0.45 0.00 0.00 0.00 178.15 178.70 3hgx h HIS 84 N 0.65 0.62 -0.30 1.37 3.86 -1.44 0.33 115.15 120.24 3hgx h HIS 84 Ca 0.29 -0.11 -0.06 0.00 -1.16 0.00 0.00 60.37 59.33 3hgx h HIS 84 Cb 0.18 -0.16 -0.01 0.00 1.06 0.00 0.00 27.41 28.47 3hgx h HIS 84 CO -0.08 0.69 -0.03 2.35 0.86 0.00 0.00 177.93 181.71 3hgx h TRP 85 N 0.52 0.62 -0.88 2.45 7.01 -0.94 -2.41 115.95 122.31 3hgx h TRP 85 Ca 0.09 -0.12 0.00 0.00 2.11 0.00 0.00 58.89 60.97 3hgx h TRP 85 Cb 0.55 -0.16 -0.04 0.00 -2.10 0.00 0.00 29.16 27.41 3hgx h TRP 85 CO 0.02 0.72 0.56 1.88 -2.79 0.00 0.00 178.44 178.83 3hgx h TYR 86 N 0.34 1.14 -0.31 2.65 -1.99 -1.15 0.10 116.97 117.75 3hgx h TYR 86 Ca 0.08 0.01 0.03 0.00 2.00 0.00 0.00 58.73 60.86 3hgx h TYR 86 Cb 0.49 -0.38 -0.03 0.00 2.00 0.00 0.00 36.73 38.81 3hgx h TYR 86 CO 0.04 0.74 0.11 0.82 -0.00 0.00 0.00 178.16 179.87 3hgx h ILE 87 N 1.21 0.92 -0.42 -2.88 2.04 -0.83 0.19 117.51 117.75 3hgx h ILE 87 Ca 0.32 -0.09 -0.13 0.00 1.00 0.00 0.00 64.86 65.97 3hgx h ILE 87 Cb -0.10 0.65 -0.01 0.00 -0.74 0.00 0.00 36.82 36.62 3hgx h ILE 87 CO -0.06 0.05 -0.25 0.00 0.00 0.00 0.00 178.15 177.88 3hgx h ALA 88 N 1.19 0.76 -0.53 1.87 0.00 -1.09 -1.58 119.26 119.90 3hgx h ALA 88 Ca 0.14 -0.39 -0.06 0.00 0.00 0.00 0.00 54.91 54.59 3hgx h ALA 88 Cb 0.10 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 3hgx h ALA 88 CO -0.14 0.66 0.09 0.93 0.00 0.00 0.00 179.25 180.78 3hgx h GLU 89 N 0.75 0.83 -0.48 0.00 4.39 -0.80 -1.53 114.58 117.74 3hgx h GLU 89 Ca 0.09 -0.19 -0.07 0.00 0.34 0.00 0.00 59.36 59.54 3hgx h GLU 89 Cb 0.80 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.32 3hgx h GLU 89 CO 0.07 0.78 0.04 0.37 -1.16 0.00 0.00 179.01 179.11 3hgx h GLN 90 N 0.79 0.82 -0.83 2.33 4.15 -0.23 -0.45 115.11 121.69 3hgx h GLN 90 Ca 0.17 -0.24 -0.01 0.00 0.77 0.00 0.00 58.65 59.34 3hgx h GLN 90 Cb 0.35 -0.08 -0.04 0.00 0.21 0.00 0.00 27.48 27.92 3hgx h GLN 90 CO 0.01 0.84 0.47 0.82 -1.93 0.00 0.00 178.83 179.04 3hgx h ILE 91 N 0.68 1.24 -0.63 2.39 2.04 -1.20 0.44 117.51 122.47 3hgx h ILE 91 Ca 0.14 -0.56 -0.09 0.00 1.00 0.00 0.00 64.86 65.34 3hgx h ILE 91 Cb 0.45 0.10 -0.02 0.00 -0.74 0.00 0.00 36.82 36.60 3hgx h ILE 91 CO 0.02 0.26 0.03 0.50 0.00 0.00 0.00 178.15 178.95 3hgx h LYS 92 N 1.15 1.10 -0.44 2.37 3.64 -1.04 0.29 116.57 123.64 3hgx h LYS 92 Ca 0.30 -0.34 -0.13 0.00 -1.27 0.00 0.00 60.65 59.21 3hgx h LYS 92 Cb -0.00 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 31.70 3hgx h LYS 92 CO -0.05 1.05 -0.21 -0.92 -2.27 0.00 0.00 179.45 177.04 3hgx h TYR 93 N 1.00 1.06 -0.22 1.91 5.03 -0.50 -2.69 116.97 122.56 3hgx h TYR 93 Ca 0.18 -0.26 0.00 0.00 2.58 0.00 0.00 58.73 61.23 3hgx h TYR 93 Cb 0.54 -0.24 -0.01 0.00 1.55 0.00 0.00 36.73 38.56 3hgx h TYR 93 CO 0.04 1.06 0.14 2.35 -1.32 0.00 0.00 178.16 180.44 3hgx h TRP 94 N 0.75 0.27 -0.89 -3.82 7.01 -0.01 -1.69 115.95 117.58 3hgx h TRP 94 Ca 0.10 0.01 0.06 0.00 2.11 0.00 0.00 58.89 61.17 3hgx h TRP 94 Cb 0.79 -0.09 -0.06 0.00 -2.10 0.00 0.00 29.16 27.70 3hgx h TRP 94 CO 0.06 0.18 0.58 0.00 -2.79 0.00 0.00 178.44 176.46 3hgx h ARG 95 N 0.29 0.97 0.00 2.65 3.08 -0.94 0.47 114.38 120.90 3hgx h ARG 95 Ca 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.07 3hgx h ARG 95 Cb -0.03 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 29.80 3hgx h ARG 95 CO -0.02 0.64 -0.35 -0.56 -1.07 0.00 0.00 179.97 178.62 3hgx h GLN 96 N 1.00 0.00 0.00 0.04 3.07 -1.30 -1.01 115.11 116.91 3hgx h GLN 96 Ca 0.38 0.00 -0.00 0.00 0.09 0.00 0.00 58.65 59.12 3hgx h GLN 96 Cb 0.20 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 27.76 3hgx h GLN 96 CO -0.14 0.00 -1.84 0.25 0.09 0.00 0.00 178.83 177.19 3hgx n THR 97 N -2.60 0.01 0.00 1.86 -2.24 -0.65 -4.68 114.28 105.97 3hgx n THR 97 Ca 0.03 -0.42 0.00 0.00 -2.27 0.00 0.00 64.05 61.39 3hgx n THR 97 Cb 0.49 0.08 0.00 0.00 -2.10 0.00 0.00 70.33 68.80 3hgx n THR 97 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3hgx n ARG 98 N -2.14 3.94 -0.75 -0.78 5.12 0.16 -5.06 116.66 117.14 3hgx n ARG 98 Ca -0.03 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.89 3hgx n ARG 98 Cb 0.48 -0.48 0.00 0.00 -1.16 0.00 0.00 32.46 31.30 3hgx n ARG 98 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11