#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1dxu s HIS 2 N 0.00 3.01 0.01 3.17 5.65 -1.26 -4.56 115.29 121.30 1dxu s HIS 2 Ca 0.00 0.22 0.07 0.00 0.25 0.00 0.00 55.06 55.60 1dxu s HIS 2 Cb 0.00 -3.63 -0.02 0.00 -1.18 0.00 0.00 32.58 27.74 1dxu s HIS 2 CO 0.00 -0.96 -0.23 -0.51 -0.65 0.00 0.00 174.74 172.40 1dxu s LEU 3 N 3.27 2.09 0.82 8.88 1.43 -1.26 -5.12 118.68 128.79 1dxu s LEU 3 Ca 0.30 -0.46 -0.11 0.00 -1.03 0.00 0.00 54.13 52.83 1dxu s LEU 3 Cb -0.12 -1.15 0.08 0.00 0.03 0.00 0.00 46.19 45.03 1dxu s LEU 3 CO 0.22 0.25 1.09 0.42 0.23 0.00 0.00 176.35 178.56 1dxu s THR 4 N -0.63 3.07 0.52 5.49 -4.23 -1.26 -4.78 115.64 113.82 1dxu s THR 4 Ca 0.09 0.35 0.16 0.00 -1.18 0.00 0.00 61.69 61.11 1dxu s THR 4 Cb -0.09 -2.92 0.27 0.00 1.34 0.00 0.00 72.50 71.10 1dxu s THR 4 CO 0.00 -0.45 2.15 -0.65 -0.54 0.00 0.00 174.62 175.12 1dxu h PRO 5 N -1.25 0.00 -0.21 3.99 0.11 -2.00 -0.97 132.00 131.68 1dxu h PRO 5 Ca -0.47 -0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.62 1dxu h PRO 5 Cb 1.26 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.36 1dxu h PRO 5 CO 0.55 0.01 0.05 0.93 -0.21 0.00 0.00 178.00 179.33 1dxu h GLU 6 N 0.00 0.34 -0.25 1.05 3.07 -1.99 -1.44 114.58 115.36 1dxu h GLU 6 Ca 0.00 -0.08 -0.04 0.00 -0.50 0.00 0.00 59.36 58.74 1dxu h GLU 6 Cb 0.01 -0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 27.86 1dxu h GLU 6 CO 0.00 0.45 -0.01 0.93 -1.40 0.00 0.00 179.01 178.98 1dxu h GLU 7 N 0.16 0.45 -0.74 2.33 5.08 -1.72 -1.37 114.58 118.78 1dxu h GLU 7 Ca 0.07 -0.15 0.07 0.00 -1.00 0.00 0.00 59.36 58.35 1dxu h GLU 7 Cb 0.27 -0.04 -0.06 0.00 0.50 0.00 0.00 28.75 29.42 1dxu h GLU 7 CO 0.00 0.63 0.42 -0.22 -1.00 0.00 0.00 179.01 178.84 1dxu h LYS 8 N 0.22 0.73 -0.58 2.33 3.64 -1.11 -1.56 116.57 120.23 1dxu h LYS 8 Ca 0.07 -0.04 -0.09 0.00 -1.27 0.00 0.00 60.65 59.31 1dxu h LYS 8 Cb 0.44 -0.17 -0.02 0.00 -0.41 0.00 0.00 32.23 32.07 1dxu h LYS 8 CO 0.02 0.49 0.00 0.77 -2.27 0.00 0.00 179.45 178.45 1dxu h SER 9 N 0.76 1.01 -0.93 4.20 0.02 -1.07 -1.27 113.55 116.26 1dxu h SER 9 Ca 0.33 -0.31 0.01 0.00 -0.84 0.00 0.00 61.79 60.99 1dxu h SER 9 Cb 0.22 -0.27 -0.05 0.00 0.14 0.00 0.00 62.40 62.45 1dxu h SER 9 CO -0.20 1.07 0.61 0.00 -1.14 0.00 0.00 176.83 177.18 1dxu h ALA 10 N 0.98 1.18 0.50 3.77 0.00 -0.65 -0.95 119.26 124.09 1dxu h ALA 10 Ca 0.17 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1dxu h ALA 10 Cb 0.55 -0.38 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1dxu h ALA 10 CO 0.03 0.58 -0.24 0.28 0.00 0.00 0.00 179.25 179.90 1dxu h VAL 11 N 1.26 0.42 -0.68 0.00 2.07 -0.97 -2.87 116.25 115.48 1dxu h VAL 11 Ca 0.34 -0.36 0.04 0.00 0.82 0.00 0.00 66.70 67.54 1dxu h VAL 11 Cb -0.14 0.55 -0.05 0.00 -1.52 0.00 0.00 31.29 30.14 1dxu h VAL 11 CO -0.07 0.05 0.41 0.74 0.02 0.00 0.00 177.57 178.72 1dxu h THR 12 N -0.92 1.06 0.09 2.57 2.02 -1.11 -1.96 112.91 114.66 1dxu h THR 12 Ca -0.07 -0.27 -0.00 0.00 0.77 0.00 0.00 66.41 66.84 1dxu h THR 12 Cb 0.60 0.19 -0.00 0.00 -1.74 0.00 0.00 68.15 67.20 1dxu h THR 12 CO 0.11 0.15 -0.06 0.00 0.37 0.00 0.00 175.52 176.09 1dxu h ALA 13 N 1.31 -0.14 -0.43 6.16 0.00 -1.23 -2.34 119.26 122.59 1dxu h ALA 13 Ca 0.28 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 55.06 1dxu h ALA 13 Cb 0.07 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1dxu h ALA 13 CO -0.13 -0.58 -0.18 1.25 0.00 0.00 0.00 179.25 179.61 1dxu h LEU 14 N -0.15 0.83 -1.67 0.00 6.46 -1.44 -3.10 115.31 116.24 1dxu h LEU 14 Ca -0.01 -0.29 -0.02 0.00 -0.12 0.00 0.00 57.88 57.45 1dxu h LEU 14 Cb 0.12 -0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 39.82 1dxu h LEU 14 CO 0.01 1.00 0.00 -0.25 -0.62 0.00 0.00 178.44 178.58 1dxu h TRP 15 N 0.72 0.20 0.00 1.25 2.91 -1.12 -1.47 115.95 118.44 1dxu h TRP 15 Ca 0.11 -0.01 0.00 0.00 1.13 0.00 0.00 58.89 60.12 1dxu h TRP 15 Cb 0.70 -0.06 0.00 0.00 -0.51 0.00 0.00 29.16 29.29 1dxu h TRP 15 CO 0.04 0.21 0.00 0.78 -1.03 0.00 0.00 178.44 178.44 1dxu h GLY 16 N 0.43 0.00 -0.72 2.65 0.00 -1.34 -1.23 103.07 102.85 1dxu h GLY 16 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 1dxu h GLY 16 CO 0.00 0.00 -0.33 0.28 0.00 0.00 0.00 176.54 176.49 1dxu n LYS 17 N -2.72 1.27 -2.84 4.80 5.02 -0.56 -4.97 118.16 118.16 1dxu n LYS 17 Ca -0.01 -0.96 -0.40 0.00 -2.02 0.00 0.00 58.31 54.92 1dxu n LYS 17 Cb 0.12 -1.48 -0.06 0.00 -0.02 0.00 0.00 35.03 33.59 1dxu n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1dxu s VAL 18 N -2.40 4.29 -0.63 -0.18 1.01 -0.47 -5.00 120.40 117.02 1dxu s VAL 18 Ca 0.23 1.92 -0.18 0.00 0.00 0.00 0.00 61.98 63.95 1dxu s VAL 18 Cb 0.19 -4.25 0.11 0.00 0.00 0.00 0.00 36.38 32.43 1dxu s VAL 18 CO 0.51 0.47 0.74 0.21 0.00 0.00 0.00 175.10 177.02 1dxu s ASN 19 N -0.89 6.26 0.22 3.32 3.84 -1.26 -4.93 114.94 121.51 1dxu s ASN 19 Ca 0.40 -1.58 -0.07 0.00 0.21 0.00 0.00 52.86 51.82 1dxu s ASN 19 Cb -0.24 -2.30 0.34 0.00 -0.55 0.00 0.00 41.25 38.49 1dxu s ASN 19 CO 0.29 -1.07 1.77 0.58 -2.79 0.00 0.00 177.10 175.88 1dxu h VAL 20 N 5.84 0.83 -0.30 -5.21 2.07 -1.94 0.69 116.25 118.21 1dxu h VAL 20 Ca -0.23 -0.20 -0.03 0.00 0.82 0.00 0.00 66.70 67.06 1dxu h VAL 20 Cb 1.08 0.21 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1dxu h VAL 20 CO 1.08 0.10 0.07 0.44 0.02 0.00 0.00 177.57 179.28 1dxu h ASP 21 N 0.57 0.46 0.08 0.57 3.32 -1.91 0.00 116.42 119.51 1dxu h ASP 21 Ca 0.35 -0.23 -0.00 0.00 0.02 0.00 0.00 57.03 57.16 1dxu h ASP 21 Cb 0.39 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.82 1dxu h ASP 21 CO -0.28 0.58 -0.04 -0.08 -1.72 0.00 0.00 179.24 177.70 1dxu h GLU 22 N 0.33 -0.10 -0.46 3.56 4.81 -1.85 -2.06 114.58 118.81 1dxu h GLU 22 Ca 0.10 0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.29 1dxu h GLU 22 Cb 0.30 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 29.68 1dxu h GLU 22 CO 0.00 0.09 0.09 0.28 -0.73 0.00 0.00 179.01 178.75 1dxu h VAL 23 N -0.27 1.21 0.05 0.32 2.07 -0.87 -2.00 116.25 116.75 1dxu h VAL 23 Ca -0.01 -0.76 -0.00 0.00 0.82 0.00 0.00 66.70 66.75 1dxu h VAL 23 Cb 0.24 0.76 0.00 0.00 -1.52 0.00 0.00 31.29 30.76 1dxu h VAL 23 CO 0.02 0.28 -0.02 1.23 0.02 0.00 0.00 177.57 179.09 1dxu h GLY 24 N 0.90 -0.07 1.00 2.17 0.00 -0.81 0.15 103.07 106.40 1dxu h GLY 24 Ca 0.15 0.03 -0.00 0.00 0.00 0.00 0.00 47.33 47.50 1dxu h GLY 24 CO 0.00 -0.02 0.44 -1.33 0.00 0.00 0.00 176.54 175.62 1dxu h GLY 25 N -0.11 1.02 0.88 4.60 0.00 -1.21 -1.81 103.07 106.44 1dxu h GLY 25 Ca -0.01 -0.42 -0.01 0.00 0.00 0.00 0.00 47.33 46.90 1dxu h GLY 25 CO 0.01 0.41 0.06 -2.09 0.00 0.00 0.00 176.54 174.93 1dxu h GLU 26 N 0.96 0.24 -0.34 4.80 4.22 -1.15 -0.72 114.58 122.58 1dxu h GLU 26 Ca 0.26 -0.04 -0.05 0.00 0.08 0.00 0.00 59.36 59.60 1dxu h GLU 26 Cb -0.05 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.15 1dxu h GLU 26 CO -0.05 0.32 0.02 0.00 -2.18 0.00 0.00 179.01 177.12 1dxu h ALA 27 N 0.91 0.46 -0.32 2.92 0.00 -0.88 0.34 119.26 122.69 1dxu h ALA 27 Ca 0.05 -0.23 -0.07 0.00 0.00 0.00 0.00 54.91 54.66 1dxu h ALA 27 Cb 0.17 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1dxu h ALA 27 CO -0.00 0.20 -0.08 1.25 0.00 0.00 0.00 179.25 180.62 1dxu h LEU 28 N 0.41 0.63 -0.49 0.00 5.85 -1.33 -0.49 115.31 119.90 1dxu h LEU 28 Ca 0.10 -0.36 -0.00 0.00 0.84 0.00 0.00 57.88 58.45 1dxu h LEU 28 Cb 0.42 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.25 1dxu h LEU 28 CO 0.01 0.85 0.30 1.23 -0.34 0.00 0.00 178.44 180.49 1dxu h GLY 29 N 0.40 0.71 1.54 3.75 0.00 -1.08 -2.07 103.07 106.33 1dxu h GLY 29 Ca 0.08 -0.29 -0.08 0.00 0.00 0.00 0.00 47.33 47.04 1dxu h GLY 29 CO 0.03 0.28 -0.14 3.21 0.00 0.00 0.00 176.54 179.92 1dxu h ARG 30 N 0.66 0.55 -0.62 4.80 3.08 -0.78 -1.48 114.38 120.59 1dxu h ARG 30 Ca 0.18 -0.17 0.02 0.00 0.07 0.00 0.00 59.98 60.07 1dxu h ARG 30 Cb -0.02 -0.05 -0.04 0.00 0.08 0.00 0.00 29.97 29.94 1dxu h ARG 30 CO -0.03 0.68 0.40 1.25 -1.07 0.00 0.00 179.97 181.19 1dxu h LEU 31 N 0.50 0.66 -1.23 3.04 5.85 -0.75 0.17 115.31 123.55 1dxu h LEU 31 Ca 0.09 -0.01 -0.08 0.00 0.84 0.00 0.00 57.88 58.72 1dxu h LEU 31 Cb 0.54 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.41 1dxu h LEU 31 CO 0.03 0.47 -0.37 -0.07 -0.34 0.00 0.00 178.44 178.16 1dxu h LEU 32 N 0.79 0.00 0.05 2.25 4.07 -0.88 -1.61 115.31 119.99 1dxu h LEU 32 Ca 0.24 0.00 -0.14 0.00 0.08 0.00 0.00 57.88 58.06 1dxu h LEU 32 Cb -0.03 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.70 1dxu h LEU 32 CO -0.08 0.37 -0.73 0.58 -1.08 0.00 0.00 178.44 177.51 1dxu h VAL 33 N 0.00 1.39 -0.11 1.22 2.07 -0.86 -3.30 116.25 116.67 1dxu h VAL 33 Ca -0.00 -2.36 -0.20 0.00 0.82 0.00 0.00 66.70 64.96 1dxu h VAL 33 Cb 0.70 2.96 0.00 0.00 -1.52 0.00 0.00 31.29 33.43 1dxu h VAL 33 CO 0.05 0.58 -0.74 0.58 0.02 0.00 0.00 177.57 178.06 1dxu h VAL 34 N -0.74 1.34 -2.75 2.57 2.07 -0.71 -3.37 116.25 114.66 1dxu h VAL 34 Ca -0.17 -2.08 -0.61 0.00 0.82 0.00 0.00 66.70 64.67 1dxu h VAL 34 Cb 1.35 2.06 -0.41 0.00 -1.52 0.00 0.00 31.29 32.77 1dxu h VAL 34 CO -0.01 0.64 -0.71 -1.22 0.02 0.00 0.00 177.57 176.29 1dxu n TYR 35 N -3.87 1.98 0.32 1.57 4.01 -0.61 -4.99 117.16 115.57 1dxu n TYR 35 Ca -0.05 -3.99 0.20 0.00 -0.16 0.00 0.00 57.90 53.90 1dxu n TYR 35 Cb 0.72 -0.36 1.08 0.00 -0.31 0.00 0.00 39.34 40.47 1dxu n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1dxu h PRO 36 N 5.27 0.00 0.00 -0.72 0.13 -1.74 -1.76 132.00 133.18 1dxu h PRO 36 Ca 0.18 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.31 1dxu h PRO 36 Cb 0.79 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.92 1dxu h PRO 36 CO 0.62 0.00 -0.04 0.11 -0.23 0.00 0.00 178.00 178.46 1dxu h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -0.85 115.95 114.84 1dxu h TRP 37 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.99 1dxu h TRP 37 Cb 0.14 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.38 1dxu h TRP 37 CO 0.00 0.04 0.00 0.25 0.09 0.00 0.00 178.44 178.82 1dxu n THR 38 N -3.43 0.96 0.34 0.12 -2.24 -0.66 -2.06 114.28 107.31 1dxu n THR 38 Ca -0.02 0.26 0.14 0.00 -2.27 0.00 0.00 64.05 62.17 1dxu n THR 38 Cb 0.17 -1.11 0.59 0.00 -2.10 0.00 0.00 70.33 67.88 1dxu n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1dxu h GLN 39 N 0.00 0.00 -0.79 -0.78 4.20 -1.35 -3.25 115.11 113.14 1dxu h GLN 39 Ca 0.00 0.00 0.23 0.00 0.06 0.00 0.00 58.65 58.94 1dxu h GLN 39 Cb 0.28 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.03 1dxu h GLN 39 CO 0.00 0.00 0.70 0.07 -0.67 0.00 0.00 178.83 178.93 1dxu h ARG 40 N 0.00 0.00 0.00 1.46 0.11 -1.61 -0.24 114.38 114.10 1dxu h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1dxu h ARG 40 Cb 0.39 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.47 1dxu h ARG 40 CO 0.00 0.00 -0.61 1.19 0.10 0.00 0.00 179.97 180.65 1dxu n PHE 41 N -3.86 0.29 -1.26 4.08 3.72 -1.23 -4.41 117.46 114.79 1dxu n PHE 41 Ca 0.16 0.08 0.01 0.00 -0.05 0.00 0.00 57.45 57.66 1dxu n PHE 41 Cb 0.98 -0.47 0.22 0.00 -0.94 0.00 0.00 39.48 39.27 1dxu n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1dxu n PHE 42 N -1.84 1.01 0.31 1.38 3.72 -0.10 -4.74 117.46 117.20 1dxu n PHE 42 Ca 0.04 -1.30 0.20 0.00 -0.05 0.00 0.00 57.45 56.33 1dxu n PHE 42 Cb 0.40 -0.42 0.98 0.00 -0.94 0.00 0.00 39.48 39.50 1dxu n PHE 42 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 176.76 177.76 1dxu h GLU 43 N 1.24 0.00 0.00 -1.08 4.11 -1.77 -1.17 114.58 115.91 1dxu h GLU 43 Ca 0.13 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.56 1dxu h GLU 43 Cb 1.57 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.82 1dxu h GLU 43 CO 0.32 0.01 0.00 -1.13 0.07 0.00 0.00 179.01 178.28 1dxu n SER 44 N -3.17 0.00 -0.09 3.06 3.41 -1.26 -3.43 113.62 112.14 1dxu n SER 44 Ca -0.02 -0.26 0.14 0.00 -0.26 0.00 0.00 58.87 58.48 1dxu n SER 44 Cb 0.17 -0.24 0.63 0.00 -0.26 0.00 0.00 64.21 64.52 1dxu n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1dxu n PHE 45 N -1.24 0.00 -1.57 7.33 3.01 -0.44 -5.03 117.46 119.52 1dxu n PHE 45 Ca 0.15 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.61 1dxu n PHE 45 Cb 0.21 -0.21 0.00 0.00 -0.01 0.00 0.00 39.48 39.47 1dxu n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1dxu n GLY 46 N 1.29 0.57 3.63 1.37 0.00 -1.22 -4.76 105.19 106.07 1dxu n GLY 46 Ca 0.14 -1.40 -0.43 0.00 0.00 0.00 0.00 46.02 44.33 1dxu n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1dxu s ASP 47 N -4.00 6.26 -0.06 1.61 2.15 -1.26 -4.84 116.67 116.53 1dxu s ASP 47 Ca 0.00 1.81 0.09 0.00 0.43 0.00 0.00 52.55 54.88 1dxu s ASP 47 Cb 0.00 -2.53 0.14 0.00 -0.30 0.00 0.00 42.92 40.23 1dxu s ASP 47 CO 0.00 -1.32 1.07 0.18 -0.17 0.00 0.00 175.17 174.93 1dxu n LEU 48 N 8.76 1.08 -0.12 -1.34 4.77 -1.26 -4.30 117.00 124.58 1dxu n LEU 48 Ca 0.20 -1.97 0.05 0.00 -0.03 0.00 0.00 56.01 54.26 1dxu n LEU 48 Cb 0.45 -0.20 0.36 0.00 -2.33 0.00 0.00 43.42 41.70 1dxu n LEU 48 CO 0.65 0.47 1.20 0.77 -1.33 0.00 0.00 177.39 179.16 1dxu h SER 49 N 0.03 0.63 -5.25 -1.43 4.64 -1.91 -3.44 113.55 106.82 1dxu h SER 49 Ca -0.00 -0.01 -0.25 0.00 -0.47 0.00 0.00 61.79 61.06 1dxu h SER 49 Cb 1.23 -0.15 -0.15 0.00 -0.31 0.00 0.00 62.40 63.02 1dxu h SER 49 CO 0.00 0.43 -0.63 0.42 -0.87 0.00 0.00 176.83 176.19 1dxu s THR 50 N -5.64 0.19 0.19 2.95 -4.23 -1.26 -5.02 115.64 102.82 1dxu s THR 50 Ca -0.09 -1.98 -0.12 0.00 -1.18 0.00 0.00 61.69 58.32 1dxu s THR 50 Cb 0.18 -2.37 0.09 0.00 1.34 0.00 0.00 72.50 71.74 1dxu s THR 50 CO 0.76 -0.16 1.77 -0.65 -0.54 0.00 0.00 174.62 175.80 1dxu h PRO 51 N 2.65 0.43 -0.55 3.99 0.11 -1.99 0.29 132.00 136.93 1dxu h PRO 51 Ca -0.36 -0.03 -0.01 0.00 0.11 0.00 0.00 66.00 65.71 1dxu h PRO 51 Cb 1.23 -0.10 -0.03 0.00 0.11 0.00 0.00 31.00 32.22 1dxu h PRO 51 CO 0.57 0.29 0.30 -0.44 -0.21 0.00 0.00 178.00 178.50 1dxu h ASP 52 N 0.45 0.69 -0.63 -2.05 3.32 -1.98 0.22 116.42 116.44 1dxu h ASP 52 Ca 0.24 -0.10 -0.03 0.00 0.02 0.00 0.00 57.03 57.16 1dxu h ASP 52 Cb 0.21 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 39.56 1dxu h ASP 52 CO -0.21 0.59 0.28 0.00 -1.72 0.00 0.00 179.24 178.18 1dxu h ALA 53 N 1.13 0.82 0.24 3.45 0.00 -1.67 -1.46 119.26 121.76 1dxu h ALA 53 Ca 0.19 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1dxu h ALA 53 Cb 0.06 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.60 1dxu h ALA 53 CO -0.03 0.41 -0.12 0.28 0.00 0.00 0.00 179.25 179.79 1dxu h VAL 54 N 0.87 0.82 0.00 0.00 2.07 0.02 -2.05 116.25 117.99 1dxu h VAL 54 Ca 0.21 -0.48 -0.01 0.00 0.82 0.00 0.00 66.70 67.25 1dxu h VAL 54 Cb 0.16 1.10 -0.00 0.00 -1.52 0.00 0.00 31.29 31.03 1dxu h VAL 54 CO -0.02 0.10 -0.03 0.24 0.02 0.00 0.00 177.57 177.89 1dxu h MET 55 N -0.58 0.00 -0.01 1.57 2.07 -0.48 -2.61 114.93 114.90 1dxu h MET 55 Ca -0.03 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.60 1dxu h MET 55 Cb 0.42 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.15 1dxu h MET 55 CO 0.05 0.03 -0.40 0.41 1.07 0.00 0.00 176.91 178.07 1dxu n GLY 56 N -1.41 -0.34 3.66 8.32 0.00 -0.56 -4.89 105.19 109.97 1dxu n GLY 56 Ca -0.03 -0.53 -0.42 0.00 0.00 0.00 0.00 46.02 45.04 1dxu n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1dxu s ASN 57 N -2.52 6.69 0.48 1.61 3.84 -0.78 -4.89 114.94 119.37 1dxu s ASN 57 Ca 0.21 2.22 0.19 0.00 0.21 0.00 0.00 52.86 55.68 1dxu s ASN 57 Cb 0.18 -2.54 1.18 0.00 -0.55 0.00 0.00 41.25 39.53 1dxu s ASN 57 CO 0.56 -0.90 2.04 1.55 -2.79 0.00 0.00 177.10 177.56 1dxu h PRO 58 N 9.27 0.00 -0.09 0.43 0.13 -1.90 -1.93 132.00 137.91 1dxu h PRO 58 Ca -0.39 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.54 1dxu h PRO 58 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1dxu h PRO 58 CO 0.95 0.15 -0.77 0.87 -0.23 0.00 0.00 178.00 178.97 1dxu h LYS 59 N 0.00 0.51 -0.02 0.86 1.57 -1.90 -1.15 116.57 116.44 1dxu h LYS 59 Ca -0.00 -0.43 -0.00 0.00 -1.87 0.00 0.00 60.65 58.34 1dxu h LYS 59 Cb 0.29 0.10 -0.00 0.00 0.08 0.00 0.00 32.23 32.70 1dxu h LYS 59 CO 0.02 1.07 0.01 0.28 -0.57 0.00 0.00 179.45 180.25 1dxu h VAL 60 N 0.34 1.16 -0.63 0.50 2.07 -1.79 0.16 116.25 118.07 1dxu h VAL 60 Ca -0.04 -0.49 0.03 0.00 0.82 0.00 0.00 66.70 67.02 1dxu h VAL 60 Cb 1.37 1.45 -0.04 0.00 -1.52 0.00 0.00 31.29 32.55 1dxu h VAL 60 CO 0.14 0.13 0.39 0.11 0.02 0.00 0.00 177.57 178.36 1dxu h LYS 61 N -0.16 0.74 -0.58 1.57 1.57 -1.32 0.16 116.57 118.55 1dxu h LYS 61 Ca 0.01 -0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 58.67 1dxu h LYS 61 Cb 0.20 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 1dxu h LYS 61 CO -0.00 0.49 0.06 0.00 -0.57 0.00 0.00 179.45 179.43 1dxu h ALA 62 N 1.28 1.01 -0.35 3.86 0.00 -1.03 -1.09 119.26 122.94 1dxu h ALA 62 Ca 0.26 -0.27 -0.14 0.00 0.00 0.00 0.00 54.91 54.76 1dxu h ALA 62 Cb 0.03 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1dxu h ALA 62 CO -0.11 0.62 -0.34 1.25 0.00 0.00 0.00 179.25 180.67 1dxu h HIS 63 N 0.90 1.01 -0.89 0.00 -0.00 -0.55 -2.56 115.15 113.06 1dxu h HIS 63 Ca 0.18 -0.30 0.05 0.00 -0.00 0.00 0.00 60.37 60.29 1dxu h HIS 63 Cb 0.44 -0.21 -0.06 0.00 -0.00 0.00 0.00 27.41 27.58 1dxu h HIS 63 CO 0.03 1.10 0.57 0.78 -0.00 0.00 0.00 177.93 180.41 1dxu h GLY 64 N 0.63 1.33 1.00 5.26 0.00 -0.35 -0.06 103.07 110.89 1dxu h GLY 64 Ca 0.06 -0.42 -0.02 0.00 0.00 0.00 0.00 47.33 46.95 1dxu h GLY 64 CO 0.08 0.32 0.35 1.70 0.00 0.00 0.00 176.54 179.00 1dxu h LYS 65 N 1.06 0.97 -0.17 4.80 3.64 -1.11 0.09 116.57 125.84 1dxu h LYS 65 Ca 0.38 -0.13 -0.04 0.00 -1.27 0.00 0.00 60.65 59.59 1dxu h LYS 65 Cb 0.10 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.73 1dxu h LYS 65 CO -0.15 0.75 -0.03 -0.22 -2.27 0.00 0.00 179.45 177.52 1dxu h LYS 66 N 0.94 0.33 0.36 1.90 3.64 -0.88 -1.21 116.57 121.64 1dxu h LYS 66 Ca 0.24 -0.12 -0.02 0.00 -1.27 0.00 0.00 60.65 59.48 1dxu h LYS 66 Cb 0.08 -0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 1dxu h LYS 66 CO -0.03 0.58 -0.17 0.28 -2.27 0.00 0.00 179.45 177.84 1dxu h VAL 67 N 0.05 0.66 0.00 2.00 2.07 -0.96 -2.50 116.25 117.56 1dxu h VAL 67 Ca 0.05 -0.17 -0.04 0.00 0.82 0.00 0.00 66.70 67.35 1dxu h VAL 67 Cb 0.46 0.75 -0.01 0.00 -1.52 0.00 0.00 31.29 30.97 1dxu h VAL 67 CO 0.02 0.04 -0.21 0.25 0.02 0.00 0.00 177.57 177.69 1dxu h LEU 68 N -0.58 0.00 -0.44 2.57 7.12 -1.02 -1.54 115.31 121.43 1dxu h LEU 68 Ca -0.05 0.00 -0.09 0.00 0.13 0.00 0.00 57.88 57.87 1dxu h LEU 68 Cb 0.43 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.55 1dxu h LEU 68 CO 0.08 0.21 -0.09 1.23 -0.13 0.00 0.00 178.44 179.73 1dxu h GLY 69 N 1.21 0.90 0.96 3.75 0.00 -1.05 -0.20 103.07 108.65 1dxu h GLY 69 Ca -0.00 -0.74 -0.04 0.00 0.00 0.00 0.00 47.33 46.55 1dxu h GLY 69 CO 0.03 0.67 0.14 0.00 0.00 0.00 0.00 176.54 177.38 1dxu h ALA 70 N 0.87 0.59 -0.17 3.60 0.00 -1.04 -0.98 119.26 122.12 1dxu h ALA 70 Ca 0.11 -0.18 0.04 0.00 0.00 0.00 0.00 54.91 54.88 1dxu h ALA 70 Cb 0.63 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1dxu h ALA 70 CO 0.04 0.25 -0.06 0.35 0.00 0.00 0.00 179.25 179.83 1dxu h PHE 71 N 0.60 -0.14 -0.41 0.00 3.04 -1.12 -1.14 116.94 117.77 1dxu h PHE 71 Ca 0.15 0.02 0.05 0.00 3.98 0.00 0.00 57.97 62.17 1dxu h PHE 71 Cb 0.28 0.09 -0.05 0.00 2.56 0.00 0.00 35.95 38.83 1dxu h PHE 71 CO 0.01 -0.10 0.13 1.03 -2.02 0.00 0.00 178.31 177.36 1dxu h SER 72 N -0.03 0.11 -0.19 0.41 0.87 -0.86 -0.91 113.55 112.95 1dxu h SER 72 Ca 0.09 0.05 -0.04 0.00 -1.23 0.00 0.00 61.79 60.67 1dxu h SER 72 Cb 0.17 0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 62.16 1dxu h SER 72 CO -0.20 0.10 0.01 0.44 -0.53 0.00 0.00 176.83 176.65 1dxu h ASP 73 N 0.28 0.40 0.31 6.23 3.32 -0.78 -2.30 116.42 123.87 1dxu h ASP 73 Ca 0.19 -0.06 -0.03 0.00 0.02 0.00 0.00 57.03 57.15 1dxu h ASP 73 Cb 0.20 -0.10 -0.00 0.00 0.22 0.00 0.00 39.33 39.64 1dxu h ASP 73 CO -0.21 0.45 -0.14 1.23 -1.72 0.00 0.00 179.24 178.85 1dxu h GLY 74 N 0.73 0.00 2.00 2.75 0.00 0.10 -2.48 103.07 106.17 1dxu h GLY 74 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.43 1dxu h GLY 74 CO 0.01 0.00 0.00 1.41 0.00 0.00 0.00 176.54 177.96 1dxu h LEU 75 N 0.00 0.00 0.00 3.11 4.07 -1.06 -0.69 115.31 120.75 1dxu h LEU 75 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 1dxu h LEU 75 Cb 0.33 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.07 1dxu h LEU 75 CO 0.02 0.00 -0.24 0.00 -1.08 0.00 0.00 178.44 177.14 1dxu n ALA 76 N -1.98 2.78 -2.14 1.53 0.00 -0.93 -4.01 120.51 115.75 1dxu n ALA 76 Ca 0.00 -0.19 -0.13 0.00 0.00 0.00 0.00 53.44 53.13 1dxu n ALA 76 Cb 0.23 -1.32 0.06 0.00 0.00 0.00 0.00 19.45 18.42 1dxu n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1dxu n HIS 77 N -1.69 1.87 -0.00 0.00 8.25 -0.27 -4.85 115.22 118.52 1dxu n HIS 77 Ca 0.06 -2.00 0.21 0.00 -0.26 0.00 0.00 57.72 55.73 1dxu n HIS 77 Cb 0.37 -0.29 0.70 0.00 1.12 0.00 0.00 29.99 31.89 1dxu n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1dxu h LEU 78 N 2.02 0.00 -1.19 2.41 4.07 -1.68 0.14 115.31 121.08 1dxu h LEU 78 Ca 0.18 0.00 -0.07 0.00 0.08 0.00 0.00 57.88 58.07 1dxu h LEU 78 Cb 1.42 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 43.15 1dxu h LEU 78 CO 0.49 0.00 -0.32 0.44 -1.08 0.00 0.00 178.44 177.96 1dxu h ASP 79 N 0.00 0.00 -1.69 -0.43 3.32 -1.89 -2.88 116.42 112.85 1dxu h ASP 79 Ca 0.26 0.00 -0.46 0.00 0.02 0.00 0.00 57.03 56.85 1dxu h ASP 79 Cb 1.08 0.00 -0.36 0.00 0.22 0.00 0.00 39.33 40.27 1dxu h ASP 79 CO -0.00 0.32 -1.07 -3.20 -1.72 0.00 0.00 179.24 173.57 1dxu n ASN 80 N -3.67 0.20 -0.14 6.45 5.15 0.48 -3.80 115.26 119.93 1dxu n ASN 80 Ca -0.01 -3.04 -0.10 0.00 -0.60 0.00 0.00 54.58 50.83 1dxu n ASN 80 Cb 0.43 -0.24 -0.01 0.00 -0.53 0.00 0.00 39.78 39.44 1dxu n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1dxu h LEU 81 N 3.23 0.66 -0.49 1.20 3.38 -1.68 -2.04 115.31 119.56 1dxu h LEU 81 Ca 0.06 -0.26 0.04 0.00 0.09 0.00 0.00 57.88 57.81 1dxu h LEU 81 Cb 0.97 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.50 1dxu h LEU 81 CO 0.44 0.75 0.25 0.11 0.09 0.00 0.00 178.44 180.08 1dxu h LYS 82 N 0.54 0.47 -0.51 1.13 1.57 -1.90 0.11 116.57 117.97 1dxu h LYS 82 Ca 0.13 -0.03 -0.07 0.00 -1.87 0.00 0.00 60.65 58.81 1dxu h LYS 82 Cb 0.37 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.56 1dxu h LYS 82 CO 0.01 0.31 0.06 0.78 -0.57 0.00 0.00 179.45 180.04 1dxu h GLY 83 N 0.49 0.93 1.38 3.86 0.00 -1.94 -2.25 103.07 105.54 1dxu h GLY 83 Ca 0.21 -0.64 -0.03 0.00 0.00 0.00 0.00 47.33 46.87 1dxu h GLY 83 CO -0.15 0.59 0.21 -0.84 0.00 0.00 0.00 176.54 176.35 1dxu h THR 84 N 0.74 1.20 -0.58 4.70 2.02 -0.82 -3.15 112.91 117.02 1dxu h THR 84 Ca 0.15 -0.64 0.00 0.00 0.77 0.00 0.00 66.41 66.69 1dxu h THR 84 Cb 0.44 0.56 0.00 0.00 -1.74 0.00 0.00 68.15 67.41 1dxu h THR 84 CO 0.02 0.25 0.00 0.49 0.37 0.00 0.00 175.52 176.65 1dxu n PHE 85 N -4.33 0.77 0.04 3.16 3.72 0.32 -4.73 117.46 116.42 1dxu n PHE 85 Ca 0.04 -0.50 -0.11 0.00 -0.05 0.00 0.00 57.45 56.84 1dxu n PHE 85 Cb 0.17 -0.01 -0.05 0.00 -0.94 0.00 0.00 39.48 38.65 1dxu n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1dxu h ALA 86 N 3.39 -0.13 -0.61 4.37 0.00 -1.36 0.19 119.26 125.11 1dxu h ALA 86 Ca 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.84 1dxu h ALA 86 Cb 0.89 0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.88 1dxu h ALA 86 CO 0.00 -0.61 0.05 1.15 0.00 0.00 0.00 179.25 179.83 1dxu h THR 87 N -0.20 1.26 -0.41 0.00 2.02 -1.84 -1.65 112.91 112.09 1dxu h THR 87 Ca 0.05 -1.09 -0.08 0.00 0.77 0.00 0.00 66.41 66.06 1dxu h THR 87 Cb 0.27 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.43 1dxu h THR 87 CO -0.14 0.40 -0.08 -0.07 0.37 0.00 0.00 175.52 176.00 1dxu h LEU 88 N 0.95 0.69 -0.10 2.58 3.38 -1.81 -0.84 115.31 120.16 1dxu h LEU 88 Ca 0.18 -0.19 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1dxu h LEU 88 Cb 0.50 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.06 1dxu h LEU 88 CO 0.02 0.81 0.06 -1.28 0.09 0.00 0.00 178.44 178.15 1dxu h SER 89 N 0.65 0.11 -0.54 -0.43 0.87 -0.21 -0.85 113.55 113.15 1dxu h SER 89 Ca 0.12 -0.00 0.04 0.00 -1.23 0.00 0.00 61.79 60.72 1dxu h SER 89 Cb 0.53 -0.03 -0.04 0.00 -0.44 0.00 0.00 62.40 62.42 1dxu h SER 89 CO 0.03 0.08 0.29 -0.33 -0.53 0.00 0.00 176.83 176.37 1dxu h GLU 90 N 0.13 0.55 -0.37 2.24 5.08 -1.03 -1.57 114.58 119.61 1dxu h GLU 90 Ca 0.04 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1dxu h GLU 90 Cb -0.02 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.09 1dxu h GLU 90 CO -0.01 0.36 0.25 1.25 -1.00 0.00 0.00 179.01 179.86 1dxu h LEU 91 N 0.56 0.43 -1.52 1.33 5.85 -0.90 0.20 115.31 121.27 1dxu h LEU 91 Ca 0.23 -0.01 -0.04 0.00 0.84 0.00 0.00 57.88 58.91 1dxu h LEU 91 Cb 0.12 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.03 1dxu h LEU 91 CO -0.15 0.31 -0.06 0.45 -0.34 0.00 0.00 178.44 178.65 1dxu h HIS 92 N 0.50 0.24 0.00 1.25 3.86 -0.83 -0.16 115.15 120.01 1dxu h HIS 92 Ca 0.14 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.33 1dxu h HIS 92 Cb -0.06 -0.07 0.00 0.00 1.06 0.00 0.00 27.41 28.34 1dxu h HIS 92 CO -0.05 0.30 -0.02 0.00 0.86 0.00 0.00 177.93 179.03 1dxu h ASP 94 N -0.77 0.98 0.00 0.00 3.32 -0.65 -3.11 116.42 116.19 1dxu h ASP 94 Ca 0.00 -0.37 -0.25 0.00 0.02 0.00 0.00 57.03 56.43 1dxu h ASP 94 Cb 0.02 -0.27 -0.04 0.00 0.22 0.00 0.00 39.33 39.25 1dxu h ASP 94 CO 0.00 1.15 -1.94 0.29 -1.72 0.00 0.00 179.24 177.02 1dxu n LYS 95 N -4.11 0.45 0.10 3.56 4.76 -0.20 -4.72 118.16 118.00 1dxu n LYS 95 Ca 0.00 0.09 0.11 0.00 -2.87 0.00 0.00 58.31 55.65 1dxu n LYS 95 Cb 0.46 -1.33 -0.01 0.00 -1.84 0.00 0.00 35.03 32.31 1dxu n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1dxu n LEU 96 N -2.97 0.80 -3.66 -0.35 4.77 -0.46 -4.99 117.00 110.15 1dxu n LEU 96 Ca -0.29 0.31 -0.21 0.00 -0.03 0.00 0.00 56.01 55.78 1dxu n LEU 96 Cb 0.81 -0.06 0.05 0.00 -2.33 0.00 0.00 43.42 41.90 1dxu n LEU 96 CO 0.17 -0.18 0.01 1.41 -1.33 0.00 0.00 177.39 177.47 1dxu n HIS 97 N -2.65 -2.08 -3.33 -1.77 8.25 -0.21 -4.96 115.22 108.46 1dxu n HIS 97 Ca -0.00 0.88 -0.40 0.00 -0.26 0.00 0.00 57.72 57.94 1dxu n HIS 97 Cb 0.55 -4.55 -0.09 0.00 1.12 0.00 0.00 29.99 27.03 1dxu n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1dxu s VAL 98 N -3.53 5.12 0.11 1.59 1.01 -0.20 -5.03 120.40 119.47 1dxu s VAL 98 Ca 0.11 0.53 -0.31 0.00 0.00 0.00 0.00 61.98 62.32 1dxu s VAL 98 Cb -0.05 -3.79 -0.10 0.00 0.00 0.00 0.00 36.38 32.44 1dxu s VAL 98 CO 0.79 0.05 1.84 -0.62 0.00 0.00 0.00 175.10 177.16 1dxu s ASP 99 N 1.65 6.43 0.44 3.32 -1.08 -1.26 -4.77 116.67 121.40 1dxu s ASP 99 Ca 0.17 2.75 0.25 0.00 -0.52 0.00 0.00 52.55 55.20 1dxu s ASP 99 Cb -0.16 -2.56 1.39 0.00 -1.46 0.00 0.00 42.92 40.13 1dxu s ASP 99 CO 0.11 -1.01 1.76 -0.65 0.52 0.00 0.00 175.17 175.89 1dxu h PRO 100 N 8.78 0.00 -0.25 4.34 0.11 -1.96 -0.93 132.00 142.08 1dxu h PRO 100 Ca -0.46 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.67 1dxu h PRO 100 Cb 1.22 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.32 1dxu h PRO 100 CO 0.95 0.00 0.17 1.49 -0.21 0.00 0.00 178.00 180.40 1dxu h GLU 101 N 0.00 0.24 -0.59 1.05 4.57 -1.98 -1.28 114.58 116.59 1dxu h GLU 101 Ca 0.00 -0.01 0.02 0.00 -1.18 0.00 0.00 59.36 58.19 1dxu h GLU 101 Cb 0.23 -0.06 -0.03 0.00 -0.16 0.00 0.00 28.75 28.73 1dxu h GLU 101 CO 0.00 0.16 0.39 -0.91 -1.18 0.00 0.00 179.01 177.47 1dxu h ASN 102 N 0.25 0.63 -0.35 1.04 4.21 -1.53 -1.73 115.58 118.09 1dxu h ASN 102 Ca 0.10 -0.01 -0.07 0.00 1.21 0.00 0.00 56.30 57.53 1dxu h ASN 102 Cb 0.10 -0.15 -0.02 0.00 -1.12 0.00 0.00 38.32 37.13 1dxu h ASN 102 CO -0.02 0.44 -0.00 -0.26 -1.29 0.00 0.00 177.43 176.30 1dxu h PHE 103 N 0.73 0.76 -0.33 1.19 0.04 -1.41 -0.94 116.94 116.98 1dxu h PHE 103 Ca 0.23 -0.10 -0.12 0.00 2.80 0.00 0.00 57.97 60.78 1dxu h PHE 103 Cb 0.02 -0.21 -0.01 0.00 2.20 0.00 0.00 35.95 37.95 1dxu h PHE 103 CO -0.00 0.72 -0.25 0.00 -0.60 0.00 0.00 178.31 178.18 1dxu h ARG 104 N 0.68 0.75 -0.27 1.51 -0.00 -1.32 -1.35 114.38 114.37 1dxu h ARG 104 Ca 0.14 -0.37 -0.00 0.00 -0.50 0.00 0.00 59.98 59.24 1dxu h ARG 104 Cb 0.42 -0.00 -0.01 0.00 0.00 0.00 0.00 29.97 30.38 1dxu h ARG 104 CO 0.02 0.99 0.16 -0.07 0.00 0.00 0.00 179.97 181.06 1dxu h LEU 105 N 0.52 0.33 -0.62 3.04 3.38 -1.23 -0.92 115.31 119.81 1dxu h LEU 105 Ca 0.06 -0.07 0.01 0.00 0.09 0.00 0.00 57.88 57.97 1dxu h LEU 105 Cb 0.81 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.45 1dxu h LEU 105 CO 0.07 0.30 0.41 0.25 0.09 0.00 0.00 178.44 179.56 1dxu h LEU 106 N 0.33 0.72 -0.59 1.67 5.85 -1.13 -0.53 115.31 121.63 1dxu h LEU 106 Ca 0.10 -0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.85 1dxu h LEU 106 Cb 0.04 -0.18 -0.05 0.00 0.37 0.00 0.00 40.66 40.84 1dxu h LEU 106 CO -0.02 0.52 0.31 1.23 -0.34 0.00 0.00 178.44 180.14 1dxu h GLY 107 N 0.84 0.85 1.56 3.75 0.00 -0.86 0.35 103.07 109.57 1dxu h GLY 107 Ca 0.23 -0.21 -0.12 0.00 0.00 0.00 0.00 47.33 47.23 1dxu h GLY 107 CO -0.05 0.12 -0.35 3.43 0.00 0.00 0.00 176.54 179.68 1dxu h ASN 108 N 0.57 0.51 -0.37 0.19 2.35 -0.57 -1.74 115.58 116.52 1dxu h ASN 108 Ca 0.27 -0.21 -0.14 0.00 -0.55 0.00 0.00 56.30 55.67 1dxu h ASN 108 Cb 0.19 -0.14 -0.01 0.00 0.05 0.00 0.00 38.32 38.41 1dxu h ASN 108 CO -0.19 0.83 -0.30 0.58 -1.65 0.00 0.00 177.43 176.70 1dxu h VAL 109 N 0.42 1.27 -0.67 2.81 2.07 -0.47 -2.37 116.25 119.30 1dxu h VAL 109 Ca 0.05 -1.46 0.02 0.00 0.82 0.00 0.00 66.70 66.12 1dxu h VAL 109 Cb 0.81 1.27 -0.04 0.00 -1.52 0.00 0.00 31.29 31.82 1dxu h VAL 109 CO 0.07 0.49 0.43 0.25 0.02 0.00 0.00 177.57 178.83 1dxu h LEU 110 N 0.76 0.73 -0.67 2.57 5.85 -0.04 -0.33 115.31 124.18 1dxu h LEU 110 Ca 0.08 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.78 1dxu h LEU 110 Cb 0.87 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.70 1dxu h LEU 110 CO 0.08 0.51 0.38 0.58 -0.34 0.00 0.00 178.44 179.65 1dxu h VAL 111 N 0.86 1.21 -0.83 1.05 2.07 -1.12 -0.72 116.25 118.77 1dxu h VAL 111 Ca 0.26 -0.50 -0.01 0.00 0.82 0.00 0.00 66.70 67.27 1dxu h VAL 111 Cb -0.04 0.32 -0.04 0.00 -1.52 0.00 0.00 31.29 30.01 1dxu h VAL 111 CO -0.08 0.22 0.47 0.00 0.02 0.00 0.00 177.57 178.20 1dxu h VAL 113 N 1.15 1.22 -0.59 0.00 2.07 -0.68 -0.40 116.25 119.01 1dxu h VAL 113 Ca 0.29 -0.70 -0.02 0.00 0.82 0.00 0.00 66.70 67.09 1dxu h VAL 113 Cb 0.01 0.80 -0.03 0.00 -1.52 0.00 0.00 31.29 30.55 1dxu h VAL 113 CO -0.05 0.26 0.30 -0.07 0.02 0.00 0.00 177.57 178.03 1dxu h LEU 114 N 0.62 0.76 -0.54 2.57 3.38 -0.86 0.97 115.31 122.21 1dxu h LEU 114 Ca 0.15 -0.11 0.01 0.00 0.09 0.00 0.00 57.88 58.02 1dxu h LEU 114 Cb 0.24 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 40.77 1dxu h LEU 114 CO -0.01 0.66 0.36 0.00 0.09 0.00 0.00 178.44 179.54 1dxu h ALA 115 N 1.13 0.69 -0.58 1.53 0.00 -0.97 0.18 119.26 121.24 1dxu h ALA 115 Ca 0.21 -0.04 -0.06 0.00 0.00 0.00 0.00 54.91 55.02 1dxu h ALA 115 Cb 0.09 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 1dxu h ALA 115 CO -0.03 0.12 0.14 1.25 0.00 0.00 0.00 179.25 180.73 1dxu h HIS 116 N 0.73 0.97 -0.39 0.00 -0.00 -0.70 0.14 115.15 115.90 1dxu h HIS 116 Ca 0.20 -0.12 -0.09 0.00 -0.00 0.00 0.00 60.37 60.36 1dxu h HIS 116 Cb -0.08 -0.27 -0.01 0.00 -0.00 0.00 0.00 27.41 27.05 1dxu h HIS 116 CO -0.04 0.83 -0.10 0.45 -0.00 0.00 0.00 177.93 179.07 1dxu h HIS 117 N 0.83 0.85 -0.00 5.26 -0.00 -0.46 -3.33 115.15 118.29 1dxu h HIS 117 Ca 0.18 -0.19 0.00 0.00 -0.00 0.00 0.00 60.37 60.36 1dxu h HIS 117 Cb 0.35 -0.21 0.00 0.00 -0.00 0.00 0.00 27.41 27.56 1dxu h HIS 117 CO 0.02 0.89 -0.94 1.19 -0.00 0.00 0.00 177.93 179.10 1dxu n PHE 118 N -4.35 0.00 -0.98 2.45 3.72 0.59 -5.05 117.46 113.84 1dxu n PHE 118 Ca -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.39 1dxu n PHE 118 Cb 0.36 -0.01 0.00 0.00 -0.94 0.00 0.00 39.48 38.89 1dxu n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1dxu n GLY 119 N 1.49 2.88 0.33 1.37 0.00 0.03 -1.79 105.19 109.52 1dxu n GLY 119 Ca 0.04 -0.14 0.19 0.00 0.00 0.00 0.00 46.02 46.11 1dxu n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1dxu h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.97 0.74 116.57 119.05 1dxu h LYS 120 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1dxu h LYS 120 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1dxu h LYS 120 CO 0.00 0.00 0.00 0.93 -2.00 0.00 0.00 179.45 178.38 1dxu h GLU 121 N 0.00 0.00 -3.80 0.07 5.08 -1.75 -3.32 114.58 110.86 1dxu h GLU 121 Ca 0.02 0.00 -0.75 0.00 -1.00 0.00 0.00 59.36 57.63 1dxu h GLU 121 Cb 0.27 0.00 -0.14 0.00 0.50 0.00 0.00 28.75 29.38 1dxu h GLU 121 CO -0.00 0.00 2.10 0.34 -1.00 0.00 0.00 179.01 180.45 1dxu n PHE 122 N -2.81 3.34 -1.33 4.33 7.35 0.25 -4.94 117.46 123.65 1dxu n PHE 122 Ca 0.01 -2.89 -0.30 0.00 -0.76 0.00 0.00 57.45 53.52 1dxu n PHE 122 Cb 0.30 -2.08 0.12 0.00 0.35 0.00 0.00 39.48 38.17 1dxu n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1dxu s THR 123 N 1.04 2.84 0.24 -2.13 -4.23 -1.25 -4.68 115.64 107.46 1dxu s THR 123 Ca 0.41 0.27 -0.06 0.00 -1.18 0.00 0.00 61.69 61.14 1dxu s THR 123 Cb 0.08 -2.85 0.22 0.00 1.34 0.00 0.00 72.50 71.29 1dxu s THR 123 CO -0.01 -0.36 1.69 -0.65 -0.54 0.00 0.00 174.62 174.76 1dxu h PRO 124 N -1.36 0.28 -0.52 3.99 0.11 -1.94 0.19 132.00 132.75 1dxu h PRO 124 Ca -0.48 -0.02 -0.09 0.00 0.11 0.00 0.00 66.00 65.52 1dxu h PRO 124 Cb 1.27 -0.06 -0.02 0.00 0.11 0.00 0.00 31.00 32.30 1dxu h PRO 124 CO 0.56 0.19 -0.03 -1.35 -0.21 0.00 0.00 178.00 177.15 1dxu h PRO 125 N 0.29 0.91 -0.39 1.05 0.11 -1.99 -1.41 132.00 130.57 1dxu h PRO 125 Ca 0.40 -0.28 -0.06 0.00 0.11 0.00 0.00 66.00 66.17 1dxu h PRO 125 Cb 0.66 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 31.67 1dxu h PRO 125 CO -0.48 0.92 0.02 0.28 -0.21 0.00 0.00 178.00 178.53 1dxu h VAL 126 N 0.83 1.26 -0.40 3.15 2.07 -1.57 -1.97 116.25 119.62 1dxu h VAL 126 Ca 0.15 -0.97 0.03 0.00 0.82 0.00 0.00 66.70 66.73 1dxu h VAL 126 Cb 0.54 1.13 -0.03 0.00 -1.52 0.00 0.00 31.29 31.40 1dxu h VAL 126 CO 0.03 0.33 0.20 -0.61 0.02 0.00 0.00 177.57 177.54 1dxu h GLN 127 N 0.50 0.39 -0.80 1.57 4.15 -0.46 -1.47 115.11 119.00 1dxu h GLN 127 Ca 0.11 -0.02 0.08 0.00 0.77 0.00 0.00 58.65 59.59 1dxu h GLN 127 Cb 0.45 -0.09 -0.07 0.00 0.21 0.00 0.00 27.48 27.98 1dxu h GLN 127 CO 0.02 0.26 0.46 0.00 -1.93 0.00 0.00 178.83 177.64 1dxu h ALA 128 N 1.21 1.11 -0.21 3.38 0.00 -0.99 0.30 119.26 124.06 1dxu h ALA 128 Ca 0.17 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1dxu h ALA 128 Cb 0.08 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 1dxu h ALA 128 CO -0.12 0.13 0.06 0.00 0.00 0.00 0.00 179.25 179.32 1dxu h ALA 129 N 1.42 0.27 -0.17 0.00 0.00 -0.99 -2.60 119.26 117.20 1dxu h ALA 129 Ca 0.37 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 55.08 1dxu h ALA 129 Cb 0.28 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 1dxu h ALA 129 CO -0.22 -0.09 -0.12 1.88 0.00 0.00 0.00 179.25 180.70 1dxu h TYR 130 N 0.16 0.27 -0.65 0.00 0.05 -0.43 -2.22 116.97 114.14 1dxu h TYR 130 Ca 0.07 -0.03 -0.00 0.00 0.05 0.00 0.00 58.73 58.81 1dxu h TYR 130 Cb 0.25 -0.08 -0.03 0.00 1.01 0.00 0.00 36.73 37.88 1dxu h TYR 130 CO 0.01 0.39 0.39 1.96 -1.05 0.00 0.00 178.16 179.86 1dxu h GLN 131 N 0.25 0.89 -0.44 4.88 1.08 -0.21 -0.05 115.11 121.51 1dxu h GLN 131 Ca 0.05 -0.08 -0.02 0.00 -1.45 0.00 0.00 58.65 57.15 1dxu h GLN 131 Cb 0.38 -0.19 -0.02 0.00 -0.05 0.00 0.00 27.48 27.60 1dxu h GLN 131 CO 0.02 0.64 0.19 0.87 -0.95 0.00 0.00 178.83 179.60 1dxu h LYS 132 N 0.89 0.65 -0.06 1.46 1.57 -1.07 -1.13 116.57 118.88 1dxu h LYS 132 Ca 0.23 -0.11 -0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1dxu h LYS 132 Cb -0.02 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.18 1dxu h LYS 132 CO -0.04 0.58 0.03 0.28 -0.57 0.00 0.00 179.45 179.73 1dxu h VAL 133 N 0.57 1.09 -0.84 0.50 2.07 -1.10 0.99 116.25 119.52 1dxu h VAL 133 Ca 0.15 -0.25 -0.01 0.00 0.82 0.00 0.00 66.70 67.40 1dxu h VAL 133 Cb 0.16 1.14 -0.04 0.00 -1.52 0.00 0.00 31.29 31.03 1dxu h VAL 133 CO -0.02 0.07 0.47 1.62 0.02 0.00 0.00 177.57 179.74 1dxu h VAL 134 N 0.00 1.24 -0.49 2.57 3.04 -0.93 0.94 116.25 122.62 1dxu h VAL 134 Ca 0.02 -0.60 -0.10 0.00 -1.01 0.00 0.00 66.70 65.02 1dxu h VAL 134 Cb 0.09 0.11 -0.02 0.00 -2.01 0.00 0.00 31.29 29.46 1dxu h VAL 134 CO -0.00 0.27 -0.07 0.00 -1.01 0.00 0.00 177.57 176.76 1dxu h ALA 135 N 1.25 0.67 -0.31 3.17 0.00 -1.05 -1.77 119.26 121.22 1dxu h ALA 135 Ca 0.30 -0.32 0.02 0.00 0.00 0.00 0.00 54.91 54.90 1dxu h ALA 135 Cb 0.02 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 1dxu h ALA 135 CO -0.05 0.54 0.17 0.78 0.00 0.00 0.00 179.25 180.69 1dxu h GLY 136 N 0.77 0.43 0.94 0.00 0.00 -0.12 -0.69 103.07 104.40 1dxu h GLY 136 Ca 0.13 -0.13 -0.03 0.00 0.00 0.00 0.00 47.33 47.30 1dxu h GLY 136 CO 0.04 0.11 0.14 -2.08 0.00 0.00 0.00 176.54 174.74 1dxu h VAL 137 N 0.36 1.21 -0.78 4.60 2.07 -0.74 -1.01 116.25 121.96 1dxu h VAL 137 Ca 0.13 -0.70 -0.02 0.00 0.82 0.00 0.00 66.70 66.93 1dxu h VAL 137 Cb 0.02 0.89 -0.04 0.00 -1.52 0.00 0.00 31.29 30.65 1dxu h VAL 137 CO -0.07 0.25 0.41 0.00 0.02 0.00 0.00 177.57 178.18 1dxu h ALA 138 N 0.98 1.00 -0.57 1.67 0.00 -1.04 -0.72 119.26 120.58 1dxu h ALA 138 Ca 0.13 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.83 1dxu h ALA 138 Cb 0.25 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1dxu h ALA 138 CO -0.01 0.52 0.02 -0.91 0.00 0.00 0.00 179.25 178.87 1dxu h ASN 139 N 1.08 0.98 -0.66 0.00 2.35 -0.97 -1.93 115.58 116.43 1dxu h ASN 139 Ca 0.27 -0.30 -0.07 0.00 -0.55 0.00 0.00 56.30 55.65 1dxu h ASN 139 Cb 0.06 -0.26 -0.03 0.00 0.05 0.00 0.00 38.32 38.14 1dxu h ASN 139 CO -0.04 1.04 0.15 0.00 -1.65 0.00 0.00 177.43 176.93 1dxu h ALA 140 N 0.97 0.99 0.00 -0.83 0.00 -0.78 -1.79 119.26 117.83 1dxu h ALA 140 Ca 0.16 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1dxu h ALA 140 Cb 0.53 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.06 1dxu h ALA 140 CO 0.03 0.65 0.00 -0.07 0.00 0.00 0.00 179.25 179.86 1dxu h LEU 141 N 1.02 0.00 0.00 0.00 3.38 -0.94 -3.15 115.31 115.62 1dxu h LEU 141 Ca 0.21 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.18 1dxu h LEU 141 Cb 0.38 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.13 1dxu h LEU 141 CO 0.00 0.00 -1.06 0.00 0.09 0.00 0.00 178.44 177.47 1dxu n ALA 142 N -2.03 3.82 -0.31 1.53 0.00 -0.74 -4.44 120.51 118.34 1dxu n ALA 142 Ca 0.03 -0.48 0.15 0.00 0.00 0.00 0.00 53.44 53.14 1dxu n ALA 142 Cb 0.41 -0.89 0.39 0.00 0.00 0.00 0.00 19.45 19.35 1dxu n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1dxu h HIS 143 N 0.00 0.87 -0.59 0.00 6.17 -1.29 -2.10 115.15 118.22 1dxu h HIS 143 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1dxu h HIS 143 Cb 0.65 -0.27 0.00 0.00 2.52 0.00 0.00 27.41 30.32 1dxu h HIS 143 CO 0.00 0.23 0.00 1.63 0.71 0.00 0.00 177.93 180.50 1dxu n LYS 144 N -4.64 2.40 -2.16 5.26 4.76 -1.26 -4.95 118.16 117.57 1dxu n LYS 144 Ca 0.21 -2.18 -0.37 0.00 -2.87 0.00 0.00 58.31 53.11 1dxu n LYS 144 Cb 0.60 -1.48 0.01 0.00 -1.84 0.00 0.00 35.03 32.32 1dxu n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1dxu s TYR 145 N -1.22 2.68 0.00 2.13 1.51 -0.79 -4.76 117.35 116.90 1dxu s TYR 145 Ca 0.41 1.51 0.00 0.00 -1.01 0.00 0.00 57.07 57.98 1dxu s TYR 145 Cb 0.21 -3.43 0.00 0.00 -0.11 0.00 0.00 41.96 38.63 1dxu s TYR 145 CO 0.28 -1.80 0.00 -2.39 -1.11 0.00 0.00 175.55 170.53