#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 2.81 0.75 2.12 1.02 -1.26 -5.08 119.74 120.10 3hgx s LYS 2 Ca 0.00 0.43 -0.11 0.00 0.02 0.00 0.00 55.97 56.31 3hgx s LYS 2 Cb 0.00 -2.02 0.04 0.00 -0.52 0.00 0.00 37.83 35.33 3hgx s LYS 2 CO 0.00 -1.06 1.09 0.95 -0.92 0.00 0.00 175.35 175.41 3hgx s THR 3 N -3.36 3.40 0.22 2.17 -4.23 -1.26 -4.90 115.64 107.66 3hgx s THR 3 Ca 0.58 0.48 -0.09 0.00 -1.18 0.00 0.00 61.69 61.48 3hgx s THR 3 Cb -0.11 -2.99 0.17 0.00 1.34 0.00 0.00 72.50 70.91 3hgx s THR 3 CO 0.51 -0.57 1.71 -0.65 -0.54 0.00 0.00 174.62 175.08 3hgx h PRO 4 N -0.94 0.29 -0.38 3.99 0.11 -1.99 -2.28 132.00 130.81 3hgx h PRO 4 Ca -0.44 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 65.65 3hgx h PRO 4 Cb 1.23 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 32.26 3hgx h PRO 4 CO 0.52 0.19 0.23 0.93 -0.21 0.00 0.00 178.00 179.66 3hgx h GLU 5 N 0.30 0.50 -0.00 1.05 3.07 -2.05 -3.03 114.58 114.42 3hgx h GLU 5 Ca 0.33 -0.04 0.00 0.00 -0.50 0.00 0.00 59.36 59.16 3hgx h GLU 5 Cb 0.50 -0.11 0.00 0.00 -0.84 0.00 0.00 28.75 28.30 3hgx h GLU 5 CO -0.40 0.35 -0.41 -0.25 -1.40 0.00 0.00 179.01 176.90 3hgx n ASP 6 N -4.46 0.49 -4.69 1.42 8.00 -0.87 -4.90 116.55 111.53 3hgx n ASP 6 Ca 0.03 -0.24 -0.43 0.00 0.71 0.00 0.00 54.79 54.86 3hgx n ASP 6 Cb 0.08 0.14 -0.03 0.00 -0.02 0.00 0.00 41.12 41.28 3hgx n ASP 6 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3hgx h THR 8 N 4.65 1.17 -1.93 0.00 2.02 -1.91 -3.49 112.91 113.42 3hgx h THR 8 Ca -0.46 -2.89 0.01 0.00 0.77 0.00 0.00 66.41 63.83 3hgx h THR 8 Cb 1.23 2.56 -0.00 0.00 -1.74 0.00 0.00 68.15 70.19 3hgx h THR 8 CO 0.94 0.67 0.05 0.61 0.37 0.00 0.00 175.52 178.16 3hgx n GLY 9 N 1.42 1.58 0.25 2.16 0.00 -1.26 -5.04 105.19 104.31 3hgx n GLY 9 Ca -0.07 -1.00 0.11 0.00 0.00 0.00 0.00 46.02 45.05 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 -0.39 0.99 3.38 -1.98 -2.23 115.31 115.07 3hgx h LEU 10 Ca -0.04 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 3hgx h LEU 10 Cb 0.14 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 3hgx h LEU 10 CO 0.05 0.17 0.12 0.00 0.09 0.00 0.00 178.44 178.87 3hgx h ALA 11 N 1.83 0.52 -0.36 1.53 0.00 -1.98 0.55 119.26 121.34 3hgx h ALA 11 Ca -0.00 -0.17 -0.13 0.00 0.00 0.00 0.00 54.91 54.61 3hgx h ALA 11 Cb 0.46 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 3hgx h ALA 11 CO 0.02 0.16 -0.27 -0.44 0.00 0.00 0.00 179.25 178.72 3hgx h ASP 12 N 0.49 0.86 -0.21 0.00 3.32 -1.90 -1.87 116.42 117.11 3hgx h ASP 12 Ca 0.13 -0.44 0.03 0.00 0.02 0.00 0.00 57.03 56.77 3hgx h ASP 12 Cb 0.26 -0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.54 3hgx h ASP 12 CO -0.00 1.12 0.01 0.40 -1.72 0.00 0.00 179.24 179.05 3hgx h ILE 13 N 0.61 0.86 -0.11 0.35 1.08 -1.33 -2.82 117.51 116.14 3hgx h ILE 13 Ca 0.07 -0.03 -0.11 0.00 -0.39 0.00 0.00 64.86 64.40 3hgx h ILE 13 Cb 0.84 0.78 -0.01 0.00 -3.07 0.00 0.00 36.82 35.36 3hgx h ILE 13 CO 0.07 0.01 -0.43 0.03 -0.69 0.00 0.00 178.15 177.15 3hgx h ARG 14 N 0.08 0.26 -0.33 2.37 3.08 -0.87 -1.72 114.38 117.25 3hgx h ARG 14 Ca 0.10 -0.13 0.04 0.00 0.07 0.00 0.00 59.98 60.06 3hgx h ARG 14 Cb 0.12 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.13 3hgx h ARG 14 CO -0.16 0.65 0.10 1.49 -1.07 0.00 0.00 179.97 180.97 3hgx h GLU 15 N 0.22 0.22 -0.43 0.04 4.81 -1.24 0.18 114.58 118.38 3hgx h GLU 15 Ca 0.02 -0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 3hgx h GLU 15 Cb 0.84 -0.05 -0.02 0.00 0.63 0.00 0.00 28.75 30.16 3hgx h GLU 15 CO 0.07 0.15 0.13 0.00 -0.73 0.00 0.00 179.01 178.63 3hgx h ALA 16 N 1.22 0.56 -0.45 2.92 0.00 -1.25 -2.20 119.26 120.07 3hgx h ALA 16 Ca 0.15 -0.17 -0.10 0.00 0.00 0.00 0.00 54.91 54.79 3hgx h ALA 16 Cb 0.14 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3hgx h ALA 16 CO -0.17 0.21 -0.12 0.82 0.00 0.00 0.00 179.25 179.98 3hgx h ILE 17 N 0.55 1.26 -0.53 0.00 2.04 -1.16 -1.45 117.51 118.22 3hgx h ILE 17 Ca 0.14 -1.21 -0.02 0.00 1.00 0.00 0.00 64.86 64.77 3hgx h ILE 17 Cb 0.26 1.04 -0.02 0.00 -0.74 0.00 0.00 36.82 37.36 3hgx h ILE 17 CO -0.00 0.42 0.25 0.44 0.00 0.00 0.00 178.15 179.25 3hgx h ASP 18 N 0.75 0.69 -0.52 1.72 3.32 -0.89 0.26 116.42 121.76 3hgx h ASP 18 Ca 0.12 -0.13 -0.05 0.00 0.02 0.00 0.00 57.03 56.99 3hgx h ASP 18 Cb 0.62 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 39.97 3hgx h ASP 18 CO 0.04 0.63 0.15 -0.09 -1.72 0.00 0.00 179.24 178.25 3hgx h ARG 19 N 0.70 0.87 -0.03 3.56 9.65 -1.03 -0.48 114.38 127.61 3hgx h ARG 19 Ca 0.18 -0.17 -0.21 0.00 -1.10 0.00 0.00 59.98 58.68 3hgx h ARG 19 Cb 0.12 -0.13 0.01 0.00 -1.39 0.00 0.00 29.97 28.59 3hgx h ARG 19 CO -0.02 0.77 -0.78 0.82 2.80 0.00 0.00 179.97 183.55 3hgx h ILE 20 N 0.84 1.34 -0.75 1.20 2.04 -1.04 -1.38 117.51 119.75 3hgx h ILE 20 Ca 0.19 -2.09 -0.02 0.00 1.00 0.00 0.00 64.86 63.93 3hgx h ILE 20 Cb 0.28 2.38 -0.03 0.00 -0.74 0.00 0.00 36.82 38.70 3hgx h ILE 20 CO -0.00 0.63 0.38 0.44 0.00 0.00 0.00 178.15 179.60 3hgx h ASP 21 N 0.20 0.97 -0.73 1.72 3.32 -0.80 -0.33 116.42 120.77 3hgx h ASP 21 Ca -0.09 -0.12 -0.01 0.00 0.02 0.00 0.00 57.03 56.83 3hgx h ASP 21 Cb 1.45 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 40.72 3hgx h ASP 21 CO 0.16 0.81 0.42 0.25 -1.72 0.00 0.00 179.24 179.16 3hgx h LEU 22 N 1.05 0.90 -0.89 1.55 5.85 -1.11 0.30 115.31 122.96 3hgx h LEU 22 Ca 0.26 -0.08 0.09 0.00 0.84 0.00 0.00 57.88 58.99 3hgx h LEU 22 Cb 0.08 -0.23 -0.07 0.00 0.37 0.00 0.00 40.66 40.81 3hgx h LEU 22 CO -0.04 0.72 0.53 0.44 -0.34 0.00 0.00 178.44 179.76 3hgx h ASP 23 N 1.01 0.80 0.13 1.25 3.32 -0.50 0.13 116.42 122.54 3hgx h ASP 23 Ca 0.26 0.04 -0.01 0.00 0.02 0.00 0.00 57.03 57.34 3hgx h ASP 23 Cb 0.01 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.44 3hgx h ASP 23 CO -0.04 0.46 -0.06 0.40 -1.72 0.00 0.00 179.24 178.28 3hgx h ILE 24 N 0.91 1.05 -0.81 0.35 2.04 -0.45 -1.35 117.51 119.24 3hgx h ILE 24 Ca 0.42 -0.82 0.16 0.00 1.00 0.00 0.00 64.86 65.62 3hgx h ILE 24 Cb 0.33 1.55 -0.10 0.00 -0.74 0.00 0.00 36.82 37.86 3hgx h ILE 24 CO -0.23 0.19 0.35 0.58 0.00 0.00 0.00 178.15 179.04 3hgx h VAL 25 N -0.56 0.64 -0.54 1.67 2.07 -0.68 0.06 116.25 118.90 3hgx h VAL 25 Ca -0.02 -0.16 -0.12 0.00 0.82 0.00 0.00 66.70 67.22 3hgx h VAL 25 Cb 0.44 0.12 -0.02 0.00 -1.52 0.00 0.00 31.29 30.31 3hgx h VAL 25 CO 0.03 0.09 -0.11 1.56 0.02 0.00 0.00 177.57 179.15 3hgx h GLN 26 N 0.48 1.03 -0.84 1.57 4.20 -0.90 -1.34 115.11 119.31 3hgx h GLN 26 Ca 0.45 -0.38 0.02 0.00 0.06 0.00 0.00 58.65 58.80 3hgx h GLN 26 Cb 0.72 -0.06 -0.04 0.00 0.30 0.00 0.00 27.48 28.39 3hgx h GLN 26 CO -0.42 1.08 0.56 0.00 -0.67 0.00 0.00 178.83 179.37 3hgx h ALA 27 N 0.94 1.43 -0.21 3.87 0.00 -0.48 -1.40 119.26 123.42 3hgx h ALA 27 Ca 0.14 -0.05 -0.13 0.00 0.00 0.00 0.00 54.91 54.87 3hgx h ALA 27 Cb 0.68 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 3hgx h ALA 27 CO 0.05 0.51 -0.40 -0.07 0.00 0.00 0.00 179.25 179.34 3hgx h LEU 28 N 1.10 0.52 -0.43 0.00 3.38 -0.66 -0.62 115.31 118.60 3hgx h LEU 28 Ca 0.32 -0.23 -0.03 0.00 0.09 0.00 0.00 57.88 58.03 3hgx h LEU 28 Cb -0.06 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.53 3hgx h LEU 28 CO -0.08 0.86 0.14 1.23 0.09 0.00 0.00 178.44 180.68 3hgx h GLY 29 N 1.09 0.71 1.27 0.83 0.00 -0.65 -1.33 103.07 104.99 3hgx h GLY 29 Ca 0.04 -0.41 -0.11 0.00 0.00 0.00 0.00 47.33 46.84 3hgx h GLY 29 CO 0.07 0.39 -0.16 3.21 0.00 0.00 0.00 176.54 180.05 3hgx h ARG 30 N 0.55 0.85 -0.83 4.80 3.08 -1.23 -2.95 114.38 118.64 3hgx h ARG 30 Ca 0.14 -0.32 0.00 0.00 0.07 0.00 0.00 59.98 59.87 3hgx h ARG 30 Cb 0.25 -0.05 -0.04 0.00 0.08 0.00 0.00 29.97 30.21 3hgx h ARG 30 CO -0.01 0.95 0.53 -0.09 -1.07 0.00 0.00 179.97 180.29 3hgx h ARG 31 N 0.76 1.11 -0.94 0.04 2.43 -0.92 -1.53 114.38 115.33 3hgx h ARG 31 Ca 0.11 -0.08 0.01 0.00 -0.81 0.00 0.00 59.98 59.22 3hgx h ARG 31 Cb 0.68 -0.24 -0.05 0.00 -0.42 0.00 0.00 29.97 29.94 3hgx h ARG 31 CO 0.05 0.75 0.62 1.98 -1.51 0.00 0.00 179.97 181.86 3hgx h MET 32 N 1.14 1.21 -0.72 0.20 4.05 -1.08 -1.10 114.93 118.62 3hgx h MET 32 Ca 0.30 -0.07 0.05 0.00 -0.28 0.00 0.00 59.70 59.70 3hgx h MET 32 Cb -0.10 -0.27 -0.05 0.00 -0.80 0.00 0.00 31.60 30.37 3hgx h MET 32 CO -0.06 0.80 0.43 -0.44 0.23 0.00 0.00 176.91 177.87 3hgx h ASP 33 N 1.25 0.67 -0.26 1.39 3.32 -1.16 -0.35 116.42 121.28 3hgx h ASP 33 Ca 0.35 0.02 -0.18 0.00 0.02 0.00 0.00 57.03 57.24 3hgx h ASP 33 Cb -0.12 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.31 3hgx h ASP 33 CO -0.08 0.44 -0.51 1.88 -1.72 0.00 0.00 179.24 179.25 3hgx h TYR 34 N 0.80 1.04 -0.52 4.55 0.05 -1.17 -2.31 116.97 119.42 3hgx h TYR 34 Ca 0.31 -0.36 -0.06 0.00 0.05 0.00 0.00 58.73 58.68 3hgx h TYR 34 Cb 0.14 -0.20 -0.02 0.00 1.01 0.00 0.00 36.73 37.66 3hgx h TYR 34 CO -0.06 1.17 0.11 0.28 -1.05 0.00 0.00 178.16 178.61 3hgx h VAL 35 N 0.66 1.25 -0.67 -2.88 2.07 -0.95 -1.60 116.25 114.12 3hgx h VAL 35 Ca 0.02 -0.90 -0.05 0.00 0.82 0.00 0.00 66.70 66.59 3hgx h VAL 35 Cb 1.10 0.84 -0.03 0.00 -1.52 0.00 0.00 31.29 31.68 3hgx h VAL 35 CO 0.11 0.32 0.20 0.11 0.02 0.00 0.00 177.57 178.34 3hgx h LYS 36 N 0.73 1.04 -0.32 1.57 1.57 -1.06 -2.69 116.57 117.40 3hgx h LYS 36 Ca 0.16 -0.23 -0.03 0.00 -1.87 0.00 0.00 60.65 58.68 3hgx h LYS 36 Cb 0.37 -0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.51 3hgx h LYS 36 CO 0.01 0.91 0.07 0.00 -0.57 0.00 0.00 179.45 179.87 3hgx h ALA 37 N 1.09 1.54 0.00 3.86 0.00 -1.25 -2.65 119.26 121.85 3hgx h ALA 37 Ca 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.99 3hgx h ALA 37 Cb 0.30 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.96 3hgx h ALA 37 CO -0.01 0.35 0.00 0.00 0.00 0.00 0.00 179.25 179.59 3hgx h ALA 38 N 1.63 1.00 0.00 0.00 0.00 -0.94 -2.70 119.26 118.25 3hgx h ALA 38 Ca 0.11 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 3hgx h ALA 38 Cb 0.19 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 3hgx h ALA 38 CO -0.00 0.00 -0.19 0.66 0.00 0.00 0.00 179.25 179.71 3hgx h SER 39 N 0.00 0.00 0.35 0.00 4.64 -1.51 -2.08 113.55 114.95 3hgx h SER 39 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3hgx h SER 39 Cb 0.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.34 3hgx h SER 39 CO 0.00 0.19 0.00 -2.11 -0.87 0.00 0.00 176.83 174.04 3hgx n ARG 40 N -3.83 0.38 -0.76 4.77 1.85 -1.02 -2.57 116.66 115.48 3hgx n ARG 40 Ca -0.02 0.07 -0.01 0.00 -1.00 0.00 0.00 57.85 56.89 3hgx n ARG 40 Cb 0.29 -1.50 0.26 0.00 -1.05 0.00 0.00 32.46 30.46 3hgx n ARG 40 CO 0.00 0.00 0.00 1.19 -0.01 0.00 0.00 177.63 178.81 3hgx n PHE 41 N -1.24 1.55 -4.16 2.89 3.01 -0.78 -4.91 117.46 113.82 3hgx n PHE 41 Ca 0.12 -1.21 -0.29 0.00 1.01 0.00 0.00 57.45 57.07 3hgx n PHE 41 Cb 0.16 -0.51 -0.17 0.00 -0.01 0.00 0.00 39.48 38.96 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 -3.02 1.76 0.24 4.37 0.00 -1.06 -5.03 121.76 119.02 3hgx s ALA 42 Ca 0.48 -0.81 -0.01 0.00 0.00 0.00 0.00 51.96 51.61 3hgx s ALA 42 Cb 0.40 -0.97 0.28 0.00 0.00 0.00 0.00 23.12 22.83 3hgx s ALA 42 CO 0.08 -0.28 1.65 0.00 0.00 0.00 0.00 175.76 177.21 3hgx h ALA 43 N 7.85 0.95 -2.34 0.00 0.00 -1.91 -3.46 119.26 120.35 3hgx h ALA 43 Ca -0.35 -0.38 -0.32 0.00 0.00 0.00 0.00 54.91 53.86 3hgx h ALA 43 Cb 1.15 -0.13 -0.15 0.00 0.00 0.00 0.00 17.79 18.67 3hgx h ALA 43 CO 0.51 0.61 -0.63 0.45 0.00 0.00 0.00 179.25 180.18 3hgx s SER 44 N -6.81 1.09 0.46 0.00 0.15 -1.26 -5.05 113.70 102.29 3hgx s SER 44 Ca -0.08 -1.31 0.22 0.00 0.70 0.00 0.00 55.95 55.49 3hgx s SER 44 Cb 0.13 0.17 1.12 0.00 -1.71 0.00 0.00 66.02 65.73 3hgx s SER 44 CO 0.81 -0.69 1.95 -0.33 1.20 0.00 0.00 173.24 176.18 3hgx h GLU 45 N 2.51 0.00 -0.36 5.44 5.08 -1.99 -2.92 114.58 122.34 3hgx h GLU 45 Ca -0.37 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 57.98 3hgx h GLU 45 Cb 1.23 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.46 3hgx h GLU 45 CO 0.61 0.21 0.18 0.00 -1.00 0.00 0.00 179.01 179.01 3hgx h ALA 46 N 1.79 1.64 0.00 3.43 0.00 -1.99 -2.15 119.26 121.98 3hgx h ALA 46 Ca -0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 3hgx h ALA 46 Cb 0.52 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.16 3hgx h ALA 46 CO 0.03 0.29 0.00 0.00 0.00 0.00 0.00 179.25 179.57 3hgx h ALA 47 N 1.70 1.00 0.29 0.00 0.00 -1.92 -3.38 119.26 116.95 3hgx h ALA 47 Ca 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 3hgx h ALA 47 Cb 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.84 3hgx h ALA 47 CO -0.02 0.00 -0.14 0.82 0.00 0.00 0.00 179.25 179.91 3hgx h ILE 48 N 0.00 0.73 -0.49 0.00 2.04 -1.52 -3.26 117.51 115.01 3hgx h ILE 48 Ca 0.00 -0.62 0.14 0.00 1.00 0.00 0.00 64.86 65.38 3hgx h ILE 48 Cb 0.47 1.04 -0.02 0.00 -0.74 0.00 0.00 36.82 37.57 3hgx h ILE 48 CO 0.00 0.12 0.37 -0.65 0.00 0.00 0.00 178.15 177.99 3hgx h PRO 49 N -0.74 0.00 -6.59 2.37 0.11 -1.76 -3.47 132.00 121.93 3hgx h PRO 49 Ca -0.04 0.00 -0.43 0.00 0.11 0.00 0.00 66.00 65.64 3hgx h PRO 49 Cb 0.49 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.60 3hgx h PRO 49 CO 0.06 0.00 -0.91 0.00 -0.21 0.00 0.00 178.00 176.94 3hgx n ALA 50 N -2.59 -2.48 0.10 -0.75 0.00 -1.23 -4.71 120.51 108.85 3hgx n ALA 50 Ca 0.09 -0.28 0.17 0.00 0.00 0.00 0.00 53.44 53.41 3hgx n ALA 50 Cb 0.58 -0.86 0.70 0.00 0.00 0.00 0.00 19.45 19.87 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 -0.39 0.00 -0.74 0.00 0.11 -1.93 0.03 132.00 129.09 3hgx h PRO 51 Ca -0.55 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 65.50 3hgx h PRO 51 Cb 1.17 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.25 3hgx h PRO 51 CO 0.33 0.00 0.22 1.49 -0.21 0.00 0.00 178.00 179.83 3hgx h GLU 52 N 0.00 1.15 -0.51 1.05 4.81 -2.00 -1.19 114.58 117.89 3hgx h GLU 52 Ca 0.16 -0.25 -0.09 0.00 -0.13 0.00 0.00 59.36 59.05 3hgx h GLU 52 Cb 0.67 -0.16 -0.02 0.00 0.63 0.00 0.00 28.75 29.86 3hgx h GLU 52 CO -0.00 0.98 -0.04 -0.09 -0.73 0.00 0.00 179.01 179.13 3hgx h ARG 53 N 1.10 0.92 -0.43 1.92 1.12 -1.33 -2.89 114.38 114.80 3hgx h ARG 53 Ca 0.24 -0.31 -0.03 0.00 -1.11 0.00 0.00 59.98 58.76 3hgx h ARG 53 Cb 0.32 -0.07 -0.02 0.00 -0.01 0.00 0.00 29.97 30.19 3hgx h ARG 53 CO -0.01 0.97 0.16 0.28 -3.11 0.00 0.00 179.97 178.26 3hgx h VAL 54 N 0.78 1.21 -0.51 0.20 2.07 -1.25 -1.22 116.25 117.53 3hgx h VAL 54 Ca 0.14 -0.66 -0.02 0.00 0.82 0.00 0.00 66.70 66.98 3hgx h VAL 54 Cb 0.58 0.84 -0.02 0.00 -1.52 0.00 0.00 31.29 31.16 3hgx h VAL 54 CO 0.03 0.24 0.23 0.00 0.02 0.00 0.00 177.57 178.09 3hgx h ALA 55 N 1.00 1.45 0.05 1.67 0.00 -1.23 -2.22 119.26 119.98 3hgx h ALA 55 Ca 0.14 -0.12 -0.24 0.00 0.00 0.00 0.00 54.91 54.70 3hgx h ALA 55 Cb 0.22 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 3hgx h ALA 55 CO -0.01 0.43 -1.04 0.00 0.00 0.00 0.00 179.25 178.63 3hgx h ALA 56 N 1.54 0.30 -0.54 0.00 0.00 -1.35 -3.35 119.26 115.86 3hgx h ALA 56 Ca 0.18 -0.80 -0.09 0.00 0.00 0.00 0.00 54.91 54.21 3hgx h ALA 56 Cb 0.10 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 3hgx h ALA 56 CO -0.02 0.93 0.00 0.52 0.00 0.00 0.00 179.25 180.68 3hgx h MET 57 N 0.12 0.95 0.38 0.00 2.86 -0.74 -3.28 114.93 115.23 3hgx h MET 57 Ca -0.09 -0.30 -0.01 0.00 -2.06 0.00 0.00 59.70 57.24 3hgx h MET 57 Cb 1.72 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 33.29 3hgx h MET 57 CO 0.17 0.96 -0.33 -0.07 1.06 0.00 0.00 176.91 178.70 3hgx h LEU 58 N 0.83 -0.88 -2.29 1.22 3.38 -1.55 -1.86 115.31 114.15 3hgx h LEU 58 Ca 0.15 0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.18 3hgx h LEU 58 Cb 0.53 0.28 -0.00 0.00 0.09 0.00 0.00 40.66 41.56 3hgx h LEU 58 CO 0.03 -0.45 -0.04 1.55 0.09 0.00 0.00 178.44 179.62 3hgx h PRO 59 N -0.70 0.00 -0.57 1.13 0.13 -1.75 -1.48 132.00 128.77 3hgx h PRO 59 Ca -0.05 0.00 -0.10 0.00 -0.87 0.00 0.00 66.00 64.98 3hgx h PRO 59 Cb 0.59 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.70 3hgx h PRO 59 CO -0.01 0.04 -0.03 1.49 -0.23 0.00 0.00 178.00 179.26 3hgx h GLU 60 N 0.00 1.02 -0.05 0.86 4.81 -1.55 -0.02 114.58 119.66 3hgx h GLU 60 Ca -0.00 -0.34 -0.15 0.00 -0.13 0.00 0.00 59.36 58.73 3hgx h GLU 60 Cb 0.10 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.39 3hgx h GLU 60 CO 0.01 1.03 -0.65 0.00 -0.73 0.00 0.00 179.01 178.66 3hgx h ARG 61 N 0.91 0.19 -0.51 1.92 3.08 -0.75 -2.23 114.38 116.99 3hgx h ARG 61 Ca 0.16 -0.14 0.00 0.00 0.07 0.00 0.00 59.98 60.06 3hgx h ARG 61 Cb 0.59 0.03 -0.03 0.00 0.08 0.00 0.00 29.97 30.64 3hgx h ARG 61 CO 0.04 0.78 0.33 0.00 -1.07 0.00 0.00 179.97 180.04 3hgx h ALA 62 N 1.19 0.65 -0.25 0.04 0.00 -1.05 -0.85 119.26 118.98 3hgx h ALA 62 Ca -0.01 -0.05 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 3hgx h ALA 62 Cb 1.17 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 3hgx h ALA 62 CO 0.10 0.11 0.15 -0.09 0.00 0.00 0.00 179.25 179.52 3hgx h ARG 63 N 0.69 0.35 -0.92 0.00 2.43 -0.89 -2.62 114.38 113.43 3hgx h ARG 63 Ca 0.19 -0.03 0.03 0.00 -0.81 0.00 0.00 59.98 59.35 3hgx h ARG 63 Cb -0.05 -0.07 -0.05 0.00 -0.42 0.00 0.00 29.97 29.38 3hgx h ARG 63 CO -0.04 0.29 0.60 -1.49 -1.51 0.00 0.00 179.97 177.82 3hgx h TRP 64 N 0.31 1.12 -0.57 2.20 6.55 -1.27 -2.06 115.95 122.23 3hgx h TRP 64 Ca 0.09 0.03 0.04 0.00 0.95 0.00 0.00 58.89 59.99 3hgx h TRP 64 Cb 0.04 -0.37 -0.04 0.00 -0.86 0.00 0.00 29.16 27.92 3hgx h TRP 64 CO -0.04 0.65 0.32 0.00 -1.05 0.00 0.00 178.44 178.32 3hgx h ALA 65 N 1.46 0.74 -0.67 1.49 0.00 -0.82 -2.39 119.26 119.06 3hgx h ALA 65 Ca 0.36 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 55.20 3hgx h ALA 65 Cb 0.00 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 3hgx h ALA 65 CO -0.11 0.02 0.14 0.93 0.00 0.00 0.00 179.25 180.23 3hgx h GLU 66 N 0.63 1.08 0.00 0.00 5.08 -1.08 0.19 114.58 120.48 3hgx h GLU 66 Ca 0.24 -0.27 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 3hgx h GLU 66 Cb 0.09 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.20 3hgx h GLU 66 CO -0.13 0.97 0.00 0.93 -1.00 0.00 0.00 179.01 179.78 3hgx h GLU 67 N 1.02 0.00 -0.23 2.33 5.08 -1.13 -2.45 114.58 119.20 3hgx h GLU 67 Ca 0.21 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.57 3hgx h GLU 67 Cb 0.39 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.64 3hgx h GLU 67 CO 0.01 0.00 0.00 0.09 -1.00 0.00 0.00 179.01 178.11 3hgx n ASN 68 N -2.60 3.34 -1.85 1.42 3.02 -0.92 -4.99 115.26 112.68 3hgx n ASN 68 Ca 0.01 -2.73 -0.14 0.00 -0.03 0.00 0.00 54.58 51.69 3hgx n ASN 68 Cb 0.24 -0.42 0.02 0.00 -0.61 0.00 0.00 39.78 39.00 3hgx n ASN 68 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3hgx n GLY 69 N -0.41 -0.07 3.46 7.41 0.00 -0.92 -5.04 105.19 109.61 3hgx n GLY 69 Ca 0.17 -0.25 -0.28 0.00 0.00 0.00 0.00 46.02 45.66 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 -4.16 2.57 -0.11 0.99 1.43 0.63 -5.01 118.68 115.01 3hgx s LEU 70 Ca 0.15 -0.72 -0.32 0.00 -1.03 0.00 0.00 54.13 52.21 3hgx s LEU 70 Cb -0.07 -1.35 -0.09 0.00 0.03 0.00 0.00 46.19 44.71 3hgx s LEU 70 CO 0.19 0.14 2.02 -0.67 0.23 0.00 0.00 176.35 178.26 3hgx n ASP 71 N 0.49 3.48 0.26 2.29 2.03 -1.26 -3.65 116.55 120.18 3hgx n ASP 71 Ca -0.14 0.71 -0.17 0.00 0.52 0.00 0.00 54.79 55.71 3hgx n ASP 71 Cb 0.54 -1.45 -0.09 0.00 -0.72 0.00 0.00 41.12 39.41 3hgx n ASP 71 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3hgx h ALA 72 N 11.33 -0.97 -1.00 -1.67 0.00 -1.88 -2.46 119.26 122.61 3hgx h ALA 72 Ca -0.45 -0.16 0.16 0.00 0.00 0.00 0.00 54.91 54.46 3hgx h ALA 72 Cb 1.26 0.64 -0.10 0.00 0.00 0.00 0.00 17.79 19.59 3hgx h ALA 72 CO 0.96 -1.08 0.62 -1.35 0.00 0.00 0.00 179.25 178.39 3hgx h PRO 73 N -0.89 0.84 0.58 0.00 0.11 -1.92 0.16 132.00 130.88 3hgx h PRO 73 Ca -0.04 -0.05 -0.03 0.00 0.11 0.00 0.00 66.00 65.99 3hgx h PRO 73 Cb 0.79 -0.19 0.00 0.00 0.11 0.00 0.00 31.00 31.71 3hgx h PRO 73 CO -0.07 0.55 -0.30 0.35 -0.21 0.00 0.00 178.00 178.32 3hgx h PHE 74 N 0.86 -0.79 -0.60 0.65 3.57 -1.92 0.19 116.94 118.90 3hgx h PHE 74 Ca 0.54 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 62.01 3hgx h PHE 74 Cb 0.72 0.27 -0.03 0.00 2.79 0.00 0.00 35.95 39.71 3hgx h PHE 74 CO -0.00 -0.48 0.32 0.28 -2.23 0.00 0.00 178.31 176.20 3hgx h VAL 75 N -0.81 1.20 -0.83 1.41 2.07 -1.07 -0.78 116.25 117.44 3hgx h VAL 75 Ca -0.07 -0.50 0.05 0.00 0.82 0.00 0.00 66.70 66.99 3hgx h VAL 75 Cb 0.64 0.43 -0.05 0.00 -1.52 0.00 0.00 31.29 30.79 3hgx h VAL 75 CO 0.11 0.22 0.54 -0.08 0.02 0.00 0.00 177.57 178.37 3hgx h GLU 76 N 0.82 0.94 -0.46 1.57 4.81 -0.67 -1.68 114.58 119.91 3hgx h GLU 76 Ca 0.21 -0.06 -0.10 0.00 -0.13 0.00 0.00 59.36 59.28 3hgx h GLU 76 Cb 0.05 -0.21 -0.02 0.00 0.63 0.00 0.00 28.75 29.20 3hgx h GLU 76 CO -0.03 0.62 -0.13 0.78 -0.73 0.00 0.00 179.01 179.52 3hgx h GLY 77 N 0.97 0.93 0.99 1.92 0.00 0.06 -2.34 103.07 105.59 3hgx h GLY 77 Ca 0.34 -0.73 -0.02 0.00 0.00 0.00 0.00 47.33 46.92 3hgx h GLY 77 CO -0.11 0.67 0.28 1.41 0.00 0.00 0.00 176.54 178.79 3hgx h LEU 78 N 0.76 0.77 -0.22 3.11 3.38 -0.53 -3.13 115.31 119.46 3hgx h LEU 78 Ca 0.12 -0.13 -0.21 0.00 0.09 0.00 0.00 57.88 57.75 3hgx h LEU 78 Cb 0.65 -0.20 0.01 0.00 0.09 0.00 0.00 40.66 41.21 3hgx h LEU 78 CO 0.05 0.69 -0.70 -0.26 0.09 0.00 0.00 178.44 178.30 3hgx h PHE 79 N 0.80 1.06 -0.78 1.13 -1.00 -1.26 -0.94 116.94 115.95 3hgx h PHE 79 Ca 0.20 -0.44 0.18 0.00 2.81 0.00 0.00 57.97 60.72 3hgx h PHE 79 Cb 0.12 -0.18 -0.12 0.00 3.61 0.00 0.00 35.95 39.39 3hgx h PHE 79 CO -0.00 1.27 0.20 0.00 -1.61 0.00 0.00 178.31 178.17 3hgx h ALA 80 N 0.62 1.05 -0.00 2.45 0.00 -1.49 0.49 119.26 122.38 3hgx h ALA 80 Ca -0.03 0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 3hgx h ALA 80 Cb 1.32 0.25 -0.00 0.00 0.00 0.00 0.00 17.79 19.36 3hgx h ALA 80 CO 0.15 -0.36 -0.00 1.96 0.00 0.00 0.00 179.25 180.99 3hgx h GLN 81 N 0.26 0.01 -0.33 0.00 4.20 -1.45 -2.77 115.11 115.02 3hgx h GLN 81 Ca 0.46 -0.00 0.07 0.00 0.06 0.00 0.00 58.65 59.23 3hgx h GLN 81 Cb 0.82 -0.00 -0.07 0.00 0.30 0.00 0.00 27.48 28.53 3hgx h GLN 81 CO -0.55 0.38 -0.12 0.82 -0.67 0.00 0.00 178.83 178.70 3hgx h ILE 82 N -0.37 0.60 -0.12 2.54 2.04 -0.55 -1.48 117.51 120.17 3hgx h ILE 82 Ca 0.00 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.85 3hgx h ILE 82 Cb 0.38 0.60 -0.01 0.00 -0.74 0.00 0.00 36.82 37.05 3hgx h ILE 82 CO 0.00 0.00 0.04 0.40 0.00 0.00 0.00 178.15 178.59 3hgx h ILE 83 N -0.05 1.16 -0.26 -0.67 2.04 -0.09 -1.53 117.51 118.10 3hgx h ILE 83 Ca 0.16 -0.49 -0.02 0.00 1.00 0.00 0.00 64.86 65.52 3hgx h ILE 83 Cb 0.30 1.26 -0.01 0.00 -0.74 0.00 0.00 36.82 37.62 3hgx h ILE 83 CO -0.37 0.15 0.07 0.45 0.00 0.00 0.00 178.15 178.44 3hgx h HIS 84 N 0.03 0.37 -0.46 1.37 3.86 -1.43 -0.04 115.15 118.84 3hgx h HIS 84 Ca 0.04 -0.01 0.01 0.00 -1.16 0.00 0.00 60.37 59.25 3hgx h HIS 84 Cb 0.19 -0.12 -0.03 0.00 1.06 0.00 0.00 27.41 28.52 3hgx h HIS 84 CO -0.01 0.33 0.30 2.35 0.86 0.00 0.00 177.93 181.76 3hgx h TRP 85 N 0.37 0.56 -0.05 2.45 2.91 -0.71 -2.43 115.95 119.06 3hgx h TRP 85 Ca 0.09 0.01 -0.17 0.00 1.13 0.00 0.00 58.89 59.96 3hgx h TRP 85 Cb 0.14 -0.19 -0.01 0.00 -0.51 0.00 0.00 29.16 28.59 3hgx h TRP 85 CO 0.00 0.35 -0.72 1.88 -1.03 0.00 0.00 178.44 178.92 3hgx h TYR 86 N 0.60 0.35 -0.22 2.65 0.05 -0.63 0.02 116.97 119.79 3hgx h TYR 86 Ca 0.17 -0.16 0.02 0.00 0.05 0.00 0.00 58.73 58.81 3hgx h TYR 86 Cb -0.05 -0.05 -0.02 0.00 1.01 0.00 0.00 36.73 37.62 3hgx h TYR 86 CO -0.05 0.89 0.09 0.82 -1.05 0.00 0.00 178.16 178.86 3hgx h ILE 87 N 0.18 0.97 -0.53 -2.88 2.04 -1.01 0.39 117.51 116.66 3hgx h ILE 87 Ca -0.02 -0.07 -0.07 0.00 1.00 0.00 0.00 64.86 65.70 3hgx h ILE 87 Cb 1.28 0.74 -0.02 0.00 -0.74 0.00 0.00 36.82 38.08 3hgx h ILE 87 CO 0.11 0.04 0.06 0.00 0.00 0.00 0.00 178.15 178.36 3hgx h ALA 88 N 1.13 1.10 -0.55 1.87 0.00 -1.23 -1.16 119.26 120.42 3hgx h ALA 88 Ca 0.09 -0.25 -0.11 0.00 0.00 0.00 0.00 54.91 54.65 3hgx h ALA 88 Cb 0.04 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.60 3hgx h ALA 88 CO -0.08 0.58 -0.08 0.93 0.00 0.00 0.00 179.25 180.60 3hgx h GLU 89 N 0.81 1.01 -0.21 0.00 4.39 -0.82 -2.84 114.58 116.93 3hgx h GLU 89 Ca 0.16 -0.36 -0.00 0.00 0.34 0.00 0.00 59.36 59.50 3hgx h GLU 89 Cb 0.40 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 28.97 3hgx h GLU 89 CO 0.01 1.04 0.12 0.37 -1.16 0.00 0.00 179.01 179.39 3hgx h GLN 90 N 0.91 0.29 -0.54 2.33 4.15 0.21 -1.79 115.11 120.67 3hgx h GLN 90 Ca 0.15 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.54 3hgx h GLN 90 Cb 0.64 -0.06 -0.03 0.00 0.21 0.00 0.00 27.48 28.25 3hgx h GLN 90 CO 0.04 0.26 0.35 0.82 -1.93 0.00 0.00 178.83 178.38 3hgx h ILE 91 N 0.24 1.14 -0.17 2.39 2.04 -1.25 0.22 117.51 122.12 3hgx h ILE 91 Ca 0.07 -0.27 0.04 0.00 1.00 0.00 0.00 64.86 65.71 3hgx h ILE 91 Cb 0.05 0.36 -0.04 0.00 -0.74 0.00 0.00 36.82 36.45 3hgx h ILE 91 CO -0.01 0.14 -0.09 0.50 0.00 0.00 0.00 178.15 178.68 3hgx h LYS 92 N 0.73 -0.08 -0.88 2.37 3.64 -1.40 -0.59 116.57 120.36 3hgx h LYS 92 Ca 0.20 0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.59 3hgx h LYS 92 Cb -0.07 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 31.72 3hgx h LYS 92 CO -0.04 -0.05 0.59 -0.92 -2.27 0.00 0.00 179.45 176.75 3hgx h TYR 93 N -0.08 1.11 0.28 1.91 3.20 -0.98 -0.47 116.97 121.93 3hgx h TYR 93 Ca 0.10 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.99 3hgx h TYR 93 Cb 0.22 -0.37 -0.02 0.00 1.54 0.00 0.00 36.73 38.10 3hgx h TYR 93 CO -0.24 0.69 -0.28 2.35 -1.64 0.00 0.00 178.16 179.04 3hgx h TRP 94 N 1.19 -0.74 -0.41 -3.82 7.01 -0.15 -1.87 115.95 117.16 3hgx h TRP 94 Ca 0.33 0.00 0.03 0.00 2.11 0.00 0.00 58.89 61.36 3hgx h TRP 94 Cb -0.12 0.29 -0.03 0.00 -2.10 0.00 0.00 29.16 27.20 3hgx h TRP 94 CO -0.01 -0.40 0.21 0.00 -2.79 0.00 0.00 178.44 175.45 3hgx h ARG 95 N -0.59 0.42 -1.01 2.65 3.08 -0.97 1.43 114.38 119.40 3hgx h ARG 95 Ca -0.01 -0.03 0.22 0.00 0.07 0.00 0.00 59.98 60.24 3hgx h ARG 95 Cb 0.54 -0.10 -0.12 0.00 0.08 0.00 0.00 29.97 30.38 3hgx h ARG 95 CO -0.06 0.28 0.61 0.37 -1.07 0.00 0.00 179.97 180.09 3hgx h GLN 96 N 0.43 0.64 0.00 0.04 4.15 -0.97 -3.22 115.11 116.18 3hgx h GLN 96 Ca 0.17 -0.04 -0.01 0.00 0.77 0.00 0.00 58.65 59.54 3hgx h GLN 96 Cb 0.06 -0.14 -0.00 0.00 0.21 0.00 0.00 27.48 27.60 3hgx h GLN 96 CO -0.11 0.42 -1.30 0.25 -1.93 0.00 0.00 178.83 176.16 3hgx n THR 97 N -4.82 0.03 -3.15 2.39 -2.24 -0.71 -5.07 114.28 100.71 3hgx n THR 97 Ca 0.25 -0.15 -0.05 0.00 -2.27 0.00 0.00 64.05 61.83 3hgx n THR 97 Cb 0.67 0.27 0.02 0.00 -2.10 0.00 0.00 70.33 69.19 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 -1.76 -1.53 0.00 -0.78 1.74 0.49 -5.08 116.66 109.74 3hgx n ARG 98 Ca -0.02 1.30 0.04 0.00 -0.77 0.00 0.00 57.85 58.40 3hgx n ARG 98 Cb 0.21 -5.59 0.21 0.00 -1.02 0.00 0.00 32.46 26.26 3hgx n ARG 98 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52