#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xye n HIS 2 N 0.00 0.10 -4.11 3.52 -0.00 -1.26 -4.78 115.22 108.69 1xye n HIS 2 Ca 0.00 -0.06 -0.35 0.00 -0.00 0.00 0.00 57.72 57.32 1xye n HIS 2 Cb 0.00 -0.71 -0.14 0.00 -0.00 0.00 0.00 29.99 29.14 1xye n HIS 2 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1xye s LEU 3 N 1.88 2.90 0.63 0.27 1.43 -1.26 -5.09 118.68 119.44 1xye s LEU 3 Ca 0.15 -0.35 -0.18 0.00 -1.03 0.00 0.00 54.13 52.72 1xye s LEU 3 Cb 0.01 -1.72 -0.02 0.00 0.03 0.00 0.00 46.19 44.49 1xye s LEU 3 CO 0.05 0.03 1.20 -0.89 0.23 0.00 0.00 176.35 176.97 1xye s THR 4 N 1.16 2.63 0.15 5.49 2.01 -1.26 -4.62 115.64 121.20 1xye s THR 4 Ca 0.02 0.36 -0.17 0.00 0.31 0.00 0.00 61.69 62.21 1xye s THR 4 Cb -0.14 -3.06 0.02 0.00 0.01 0.00 0.00 72.50 69.32 1xye s THR 4 CO -0.01 -0.11 1.73 -0.65 -0.69 0.00 0.00 174.62 174.89 1xye h PRO 5 N 0.56 0.19 -0.10 4.92 0.11 -1.98 2.49 132.00 138.18 1xye h PRO 5 Ca -0.49 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.60 1xye h PRO 5 Cb 1.29 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.35 1xye h PRO 5 CO 0.54 0.12 0.03 1.05 -0.21 0.00 0.00 178.00 179.53 1xye h GLU 6 N 0.19 0.13 0.32 1.05 9.09 -1.98 0.26 114.58 123.64 1xye h GLU 6 Ca 0.15 -0.01 -0.02 0.00 0.05 0.00 0.00 59.36 59.54 1xye h GLU 6 Cb 0.16 -0.03 0.00 0.00 -1.65 0.00 0.00 28.75 27.23 1xye h GLU 6 CO -0.19 0.12 -0.15 0.93 0.05 0.00 0.00 179.01 179.76 1xye h GLU 7 N 0.13 -0.41 -0.99 1.06 5.08 -1.23 -1.67 114.58 116.55 1xye h GLU 7 Ca 0.03 0.03 0.29 0.00 -1.00 0.00 0.00 59.36 58.72 1xye h GLU 7 Cb 0.04 0.09 -0.14 0.00 0.50 0.00 0.00 28.75 29.24 1xye h GLU 7 CO -0.00 -0.15 0.55 0.87 -1.00 0.00 0.00 179.01 179.27 1xye h LYS 8 N -1.04 0.37 0.00 2.33 1.57 0.46 0.36 116.57 120.61 1xye h LYS 8 Ca -0.04 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.71 1xye h LYS 8 Cb 0.44 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.67 1xye h LYS 8 CO 0.07 0.24 -0.26 0.66 -0.57 0.00 0.00 179.45 179.60 1xye h SER 9 N 0.38 0.00 -0.01 0.86 4.64 -0.48 -2.69 113.55 116.26 1xye h SER 9 Ca 0.70 -0.04 -0.23 0.00 -0.47 0.00 0.00 61.79 61.75 1xye h SER 9 Cb 1.51 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.61 1xye h SER 9 CO -0.58 0.02 -0.87 0.00 -0.87 0.00 0.00 176.83 174.53 1xye h ALA 10 N 2.25 0.30 0.06 5.18 0.00 0.05 -2.51 119.26 124.59 1xye h ALA 10 Ca 0.00 -0.64 -0.00 0.00 0.00 0.00 0.00 54.91 54.27 1xye h ALA 10 Cb 0.87 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.67 1xye h ALA 10 CO 0.00 0.71 -0.03 0.28 0.00 0.00 0.00 179.25 180.21 1xye h VAL 11 N 0.44 1.02 -0.04 0.00 2.07 -1.39 -2.85 116.25 115.50 1xye h VAL 11 Ca -0.08 -0.25 -0.00 0.00 0.82 0.00 0.00 66.70 67.20 1xye h VAL 11 Cb 1.50 1.18 -0.00 0.00 -1.52 0.00 0.00 31.29 32.45 1xye h VAL 11 CO 0.17 0.06 0.02 0.74 0.02 0.00 0.00 177.57 178.58 1xye h THR 12 N -0.19 1.12 -0.82 2.57 2.02 -1.54 -1.34 112.91 114.73 1xye h THR 12 Ca -0.01 -0.37 0.01 0.00 0.77 0.00 0.00 66.41 66.81 1xye h THR 12 Cb 0.16 1.30 -0.04 0.00 -1.74 0.00 0.00 68.15 67.83 1xye h THR 12 CO 0.01 0.10 0.53 0.00 0.37 0.00 0.00 175.52 176.54 1xye h ALA 13 N 0.87 1.40 -0.18 6.16 0.00 -1.48 -2.65 119.26 123.38 1xye h ALA 13 Ca 0.01 -0.06 -0.13 0.00 0.00 0.00 0.00 54.91 54.72 1xye h ALA 13 Cb 0.15 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.61 1xye h ALA 13 CO -0.00 0.55 -0.41 1.25 0.00 0.00 0.00 179.25 180.64 1xye h LEU 14 N 1.12 0.67 -2.45 0.00 5.85 -1.23 -3.00 115.31 116.26 1xye h LEU 14 Ca 0.30 -0.57 0.01 0.00 0.84 0.00 0.00 57.88 58.46 1xye h LEU 14 Cb -0.11 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 40.72 1xye h LEU 14 CO -0.06 1.11 0.02 -0.25 -0.34 0.00 0.00 178.44 178.92 1xye h TRP 15 N 0.26 0.00 0.00 1.25 2.91 -0.92 -0.85 115.95 118.60 1xye h TRP 15 Ca -0.00 0.00 -0.00 0.00 1.13 0.00 0.00 58.89 60.02 1xye h TRP 15 Cb 1.02 0.00 -0.00 0.00 -0.51 0.00 0.00 29.16 29.67 1xye h TRP 15 CO 0.09 0.00 -0.00 0.78 -1.03 0.00 0.00 178.44 178.28 1xye h GLY 16 N 0.00 0.00 -1.96 2.65 0.00 -1.33 -2.21 103.07 100.22 1xye h GLY 16 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.34 1xye h GLY 16 CO -0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.82 1xye n LYS 17 N -3.09 2.34 -3.02 4.80 5.02 -0.33 -4.97 118.16 118.92 1xye n LYS 17 Ca -0.00 -1.99 -0.40 0.00 -2.02 0.00 0.00 58.31 53.90 1xye n LYS 17 Cb 0.24 -1.48 -0.05 0.00 -0.02 0.00 0.00 35.03 33.71 1xye n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1xye s VAL 18 N -1.78 4.85 -0.74 -0.18 1.01 -0.83 -5.00 120.40 117.73 1xye s VAL 18 Ca 0.33 1.54 -0.20 0.00 0.00 0.00 0.00 61.98 63.65 1xye s VAL 18 Cb 0.21 -4.08 0.10 0.00 0.00 0.00 0.00 36.38 32.61 1xye s VAL 18 CO 0.31 0.33 0.97 0.21 0.00 0.00 0.00 175.10 176.92 1xye s ASN 19 N 0.21 6.33 0.41 3.32 3.84 -1.26 -4.91 114.94 122.88 1xye s ASN 19 Ca 0.38 -1.45 0.08 0.00 0.21 0.00 0.00 52.86 52.08 1xye s ASN 19 Cb -0.19 -2.39 0.88 0.00 -0.55 0.00 0.00 41.25 39.00 1xye s ASN 19 CO 0.21 -1.24 2.04 0.58 -2.79 0.00 0.00 177.10 175.90 1xye h VAL 20 N 5.90 1.07 0.67 -5.21 2.07 -1.95 -0.68 116.25 118.12 1xye h VAL 20 Ca -0.14 -0.19 -0.03 0.00 0.82 0.00 0.00 66.70 67.17 1xye h VAL 20 Cb 1.06 0.48 0.01 0.00 -1.52 0.00 0.00 31.29 31.31 1xye h VAL 20 CO 1.14 0.10 -0.32 0.44 0.02 0.00 0.00 177.57 178.94 1xye h ASP 21 N 0.54 -0.77 -0.47 0.57 5.19 -1.93 -1.18 116.42 118.37 1xye h ASP 21 Ca 0.18 0.00 -0.03 0.00 -0.62 0.00 0.00 57.03 56.57 1xye h ASP 21 Cb 0.05 0.20 -0.02 0.00 0.18 0.00 0.00 39.33 39.74 1xye h ASP 21 CO -0.04 -0.50 0.19 -0.33 -3.12 0.00 0.00 179.24 175.44 1xye h GLU 22 N -0.98 0.70 -0.30 3.56 5.08 -1.89 -2.31 114.58 118.44 1xye h GLU 22 Ca -0.09 -0.12 -0.06 0.00 -1.00 0.00 0.00 59.36 58.09 1xye h GLU 22 Cb 0.71 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.84 1xye h GLU 22 CO 0.15 0.63 -0.03 0.28 -1.00 0.00 0.00 179.01 179.04 1xye h VAL 23 N 0.62 1.27 -0.13 3.13 2.07 -1.14 0.26 116.25 122.32 1xye h VAL 23 Ca 0.16 -1.02 -0.08 0.00 0.82 0.00 0.00 66.70 66.58 1xye h VAL 23 Cb 0.18 1.33 -0.01 0.00 -1.52 0.00 0.00 31.29 31.27 1xye h VAL 23 CO -0.01 0.33 -0.28 1.23 0.02 0.00 0.00 177.57 178.85 1xye h GLY 24 N 0.33 0.27 0.90 2.17 0.00 -1.22 -0.61 103.07 104.92 1xye h GLY 24 Ca 0.08 -0.21 -0.08 0.00 0.00 0.00 0.00 47.33 47.12 1xye h GLY 24 CO 0.02 0.19 -0.13 -1.33 0.00 0.00 0.00 176.54 175.29 1xye h GLY 25 N 1.01 0.65 1.42 4.60 0.00 -0.91 -2.60 103.07 107.23 1xye h GLY 25 Ca 0.03 -0.58 -0.09 0.00 0.00 0.00 0.00 47.33 46.69 1xye h GLY 25 CO 0.04 0.52 -0.15 -2.09 0.00 0.00 0.00 176.54 174.87 1xye h GLU 26 N 0.34 0.68 0.03 4.80 4.81 -0.68 -2.39 114.58 122.18 1xye h GLU 26 Ca 0.06 -0.23 -0.00 0.00 -0.13 0.00 0.00 59.36 59.06 1xye h GLU 26 Cb 0.65 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.97 1xye h GLU 26 CO 0.04 0.80 -0.01 0.00 -0.73 0.00 0.00 179.01 179.11 1xye h ALA 27 N 1.22 -0.04 -0.50 2.92 0.00 -1.05 -1.87 119.26 119.95 1xye h ALA 27 Ca 0.10 -0.18 -0.11 0.00 0.00 0.00 0.00 54.91 54.73 1xye h ALA 27 Cb 0.61 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1xye h ALA 27 CO 0.04 -0.35 -0.11 1.25 0.00 0.00 0.00 179.25 180.09 1xye h LEU 28 N -0.39 0.91 -0.21 0.00 5.85 -1.51 -2.02 115.31 117.94 1xye h LEU 28 Ca -0.00 -0.29 -0.02 0.00 0.84 0.00 0.00 57.88 58.41 1xye h LEU 28 Cb 0.36 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 1xye h LEU 28 CO 0.01 1.03 0.07 1.23 -0.34 0.00 0.00 178.44 180.44 1xye h GLY 29 N 0.96 0.35 2.00 3.75 0.00 -1.44 -2.71 103.07 105.99 1xye h GLY 29 Ca 0.13 -0.21 -0.00 0.00 0.00 0.00 0.00 47.33 47.26 1xye h GLY 29 CO 0.04 0.19 -0.00 3.21 0.00 0.00 0.00 176.54 179.98 1xye h ARG 30 N 0.18 0.00 -0.47 4.80 3.08 -1.15 -0.81 114.38 120.01 1xye h ARG 30 Ca 0.07 0.00 -0.04 0.00 0.07 0.00 0.00 59.98 60.08 1xye h ARG 30 Cb 0.22 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.25 1xye h ARG 30 CO -0.00 0.00 0.12 1.25 -1.07 0.00 0.00 179.97 180.27 1xye h LEU 31 N 0.00 0.70 -0.59 3.04 5.85 -1.10 0.75 115.31 123.96 1xye h LEU 31 Ca -0.00 -0.22 -0.15 0.00 0.84 0.00 0.00 57.88 58.34 1xye h LEU 31 Cb 0.01 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 40.84 1xye h LEU 31 CO 0.00 0.74 -0.61 -0.07 -0.34 0.00 0.00 178.44 178.17 1xye h LEU 32 N 0.63 0.38 0.10 2.25 3.38 -0.95 -1.25 115.31 119.84 1xye h LEU 32 Ca 0.15 -0.22 -0.25 0.00 0.09 0.00 0.00 57.88 57.65 1xye h LEU 32 Cb 0.31 -0.11 0.02 0.00 0.09 0.00 0.00 40.66 40.97 1xye h LEU 32 CO -0.00 0.90 -1.04 0.58 0.09 0.00 0.00 178.44 178.97 1xye h VAL 33 N 0.25 1.35 0.00 1.22 2.07 -0.92 -3.28 116.25 116.94 1xye h VAL 33 Ca -0.01 -2.39 -0.21 0.00 0.82 0.00 0.00 66.70 64.92 1xye h VAL 33 Cb 1.13 2.75 -0.03 0.00 -1.52 0.00 0.00 31.29 33.62 1xye h VAL 33 CO 0.10 0.71 -0.98 0.58 0.02 0.00 0.00 177.57 178.00 1xye h VAL 34 N 0.09 1.70 -2.78 2.57 2.07 -0.85 -3.38 116.25 115.68 1xye h VAL 34 Ca -0.16 -3.34 -0.61 0.00 0.82 0.00 0.00 66.70 63.42 1xye h VAL 34 Cb 1.74 2.81 -0.40 0.00 -1.52 0.00 0.00 31.29 33.92 1xye h VAL 34 CO 0.20 0.95 -0.75 -0.31 0.02 0.00 0.00 177.57 177.68 1xye s TYR 35 N -2.76 2.41 0.57 1.57 2.02 -0.48 -5.01 117.35 115.68 1xye s TYR 35 Ca 0.01 -2.85 0.27 0.00 -0.37 0.00 0.00 57.07 54.13 1xye s TYR 35 Cb 0.10 -1.90 1.53 0.00 -0.40 0.00 0.00 41.96 41.29 1xye s TYR 35 CO 0.82 -0.68 2.02 -1.35 -1.57 0.00 0.00 175.55 174.79 1xye h PRO 36 N 5.59 0.00 0.00 -1.71 0.11 -1.75 -1.34 132.00 132.91 1xye h PRO 36 Ca 0.19 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.30 1xye h PRO 36 Cb 0.83 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.94 1xye h PRO 36 CO 0.56 0.00 0.00 0.11 -0.21 0.00 0.00 178.00 178.46 1xye h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.92 -1.92 115.95 112.85 1xye h TRP 37 Ca 0.16 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.14 1xye h TRP 37 Cb 0.78 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.02 1xye h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1xye n THR 38 N -2.85 1.00 0.44 0.12 -2.24 -0.51 -2.55 114.28 107.70 1xye n THR 38 Ca 0.00 0.33 0.05 0.00 -2.27 0.00 0.00 64.05 62.16 1xye n THR 38 Cb 0.23 -1.23 0.25 0.00 -2.10 0.00 0.00 70.33 67.48 1xye n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1xye n GLN 39 N -1.98 0.07 0.09 -0.78 6.02 -0.72 -3.02 117.38 117.06 1xye n GLN 39 Ca 0.02 0.25 0.02 0.00 -0.01 0.00 0.00 57.00 57.28 1xye n GLN 39 Cb 0.17 -1.50 0.37 0.00 1.02 0.00 0.00 30.24 30.30 1xye n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1xye h ARG 40 N 0.00 0.30 0.00 -1.09 0.11 -1.73 -2.87 114.38 109.10 1xye h ARG 40 Ca 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 59.98 60.01 1xye h ARG 40 Cb 0.15 -0.04 0.00 0.00 1.11 0.00 0.00 29.97 31.19 1xye h ARG 40 CO 0.00 0.41 -0.08 0.74 0.10 0.00 0.00 179.97 181.14 1xye h PHE 41 N 0.29 0.00 -0.27 4.08 0.04 -1.82 -3.30 116.94 115.96 1xye h PHE 41 Ca 0.06 0.00 -0.14 0.00 2.80 0.00 0.00 57.97 60.70 1xye h PHE 41 Cb 0.35 0.00 -0.08 0.00 2.20 0.00 0.00 35.95 38.42 1xye h PHE 41 CO 0.01 0.00 -0.16 1.19 -0.60 0.00 0.00 178.31 178.75 1xye n PHE 42 N -2.61 0.85 -0.32 -0.55 3.72 -1.08 -4.83 117.46 112.64 1xye n PHE 42 Ca 0.05 -1.55 0.10 0.00 -0.05 0.00 0.00 57.45 56.00 1xye n PHE 42 Cb 0.48 -0.43 0.27 0.00 -0.94 0.00 0.00 39.48 38.85 1xye n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1xye h GLU 43 N 1.01 0.64 0.00 -1.08 4.39 -1.64 -1.80 114.58 116.10 1xye h GLU 43 Ca 0.17 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.83 1xye h GLU 43 Cb 1.51 -0.14 0.00 0.00 -0.10 0.00 0.00 28.75 30.02 1xye h GLU 43 CO 0.30 0.42 0.00 -1.13 -1.16 0.00 0.00 179.01 177.44 1xye n SER 44 N -4.85 0.00 0.19 1.42 3.41 -1.26 -3.05 113.62 109.48 1xye n SER 44 Ca 0.20 -1.32 0.11 0.00 -0.26 0.00 0.00 58.87 57.60 1xye n SER 44 Cb 0.51 0.00 0.13 0.00 -0.26 0.00 0.00 64.21 64.59 1xye n SER 44 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 1xye h PHE 45 N 0.00 0.00 0.00 7.33 -1.00 -1.72 -3.50 116.94 118.04 1xye h PHE 45 Ca 0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 1xye h PHE 45 Cb 0.00 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.56 1xye h PHE 45 CO 0.00 0.04 0.00 0.41 -1.61 0.00 0.00 178.31 177.15 1xye n GLY 46 N 1.13 0.02 3.64 -1.45 0.00 -1.17 -4.84 105.19 102.52 1xye n GLY 46 Ca 0.03 -1.84 -0.43 0.00 0.00 0.00 0.00 46.02 43.78 1xye n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1xye s ASP 47 N -4.00 6.93 -0.09 1.61 2.15 -1.26 -4.85 116.67 117.16 1xye s ASP 47 Ca 0.00 1.07 0.14 0.00 0.43 0.00 0.00 52.55 54.18 1xye s ASP 47 Cb 0.00 -2.53 0.27 0.00 -0.30 0.00 0.00 42.92 40.37 1xye s ASP 47 CO 0.00 -0.81 1.13 0.18 -0.17 0.00 0.00 175.17 175.50 1xye n LEU 48 N 6.69 1.60 0.18 -1.34 4.77 -1.26 -4.22 117.00 123.41 1xye n LEU 48 Ca 0.11 -2.56 0.05 0.00 -0.03 0.00 0.00 56.01 53.58 1xye n LEU 48 Cb 0.47 -0.27 0.31 0.00 -2.33 0.00 0.00 43.42 41.60 1xye n LEU 48 CO 0.57 0.72 0.66 0.77 -1.33 0.00 0.00 177.39 178.78 1xye h SER 49 N 0.43 0.00 -3.93 -1.43 4.64 -1.94 -3.44 113.55 107.87 1xye h SER 49 Ca -0.04 0.00 -0.36 0.00 -0.47 0.00 0.00 61.79 60.92 1xye h SER 49 Cb 1.27 0.00 -0.16 0.00 -0.31 0.00 0.00 62.40 63.20 1xye h SER 49 CO 0.02 0.40 -0.73 0.42 -0.87 0.00 0.00 176.83 176.07 1xye s THR 50 N -3.58 1.24 0.23 2.95 -4.23 -1.26 -5.03 115.64 105.96 1xye s THR 50 Ca 0.00 -1.97 -0.06 0.00 -1.18 0.00 0.00 61.69 58.48 1xye s THR 50 Cb 0.11 -1.76 0.19 0.00 1.34 0.00 0.00 72.50 72.38 1xye s THR 50 CO 0.69 -0.65 1.77 -0.65 -0.54 0.00 0.00 174.62 175.25 1xye h PRO 51 N 2.97 0.59 -0.50 3.99 0.11 -1.97 -0.13 132.00 137.06 1xye h PRO 51 Ca -0.37 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.69 1xye h PRO 51 Cb 1.19 -0.13 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 1xye h PRO 51 CO 0.60 0.39 0.27 -0.44 -0.21 0.00 0.00 178.00 178.60 1xye h ASP 52 N 0.61 0.64 -0.43 -2.05 3.32 -1.97 0.30 116.42 116.83 1xye h ASP 52 Ca 0.38 -0.10 -0.01 0.00 0.02 0.00 0.00 57.03 57.31 1xye h ASP 52 Cb 0.43 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 39.80 1xye h ASP 52 CO -0.29 0.56 0.21 0.00 -1.72 0.00 0.00 179.24 178.00 1xye h ALA 53 N 1.10 0.55 0.18 3.45 0.00 -1.74 0.22 119.26 123.03 1xye h ALA 53 Ca 0.18 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1xye h ALA 53 Cb 0.07 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.70 1xye h ALA 53 CO -0.03 0.11 -0.09 0.28 0.00 0.00 0.00 179.25 179.52 1xye h VAL 54 N 0.55 0.85 0.00 0.00 2.07 -0.20 -0.86 116.25 118.66 1xye h VAL 54 Ca 0.15 -0.13 -0.03 0.00 0.82 0.00 0.00 66.70 67.51 1xye h VAL 54 Cb 0.11 0.93 -0.00 0.00 -1.52 0.00 0.00 31.29 30.80 1xye h VAL 54 CO -0.02 0.03 -0.13 0.24 0.02 0.00 0.00 177.57 177.71 1xye h MET 55 N -0.30 0.00 -0.01 1.57 2.07 -0.32 -2.16 114.93 115.78 1xye h MET 55 Ca -0.02 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.61 1xye h MET 55 Cb 0.23 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 29.96 1xye h MET 55 CO 0.04 0.13 -0.44 0.41 1.07 0.00 0.00 176.91 178.13 1xye n GLY 56 N -0.46 -0.44 3.66 8.32 0.00 0.05 -4.92 105.19 111.40 1xye n GLY 56 Ca -0.01 -0.51 -0.42 0.00 0.00 0.00 0.00 46.02 45.07 1xye n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1xye s ASN 57 N -2.58 6.72 0.30 1.61 3.84 -0.37 -4.91 114.94 119.55 1xye s ASN 57 Ca 0.19 2.09 0.07 0.00 0.21 0.00 0.00 52.86 55.42 1xye s ASN 57 Cb 0.18 -2.53 0.48 0.00 -0.55 0.00 0.00 41.25 38.83 1xye s ASN 57 CO 0.59 -0.90 1.71 -0.65 -2.79 0.00 0.00 177.10 175.07 1xye h PRO 58 N 9.26 0.22 -0.07 0.43 0.11 -1.91 -1.55 132.00 138.49 1xye h PRO 58 Ca -0.36 -0.10 -0.13 0.00 0.11 0.00 0.00 66.00 65.52 1xye h PRO 58 Cb 1.16 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.25 1xye h PRO 58 CO 0.96 0.59 -0.52 0.87 -0.21 0.00 0.00 178.00 179.69 1xye h LYS 59 N 0.18 0.21 -0.20 1.05 1.57 -1.91 -0.59 116.57 116.88 1xye h LYS 59 Ca 0.02 -0.12 -0.06 0.00 -1.87 0.00 0.00 60.65 58.62 1xye h LYS 59 Cb 0.80 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.11 1xye h LYS 59 CO 0.06 0.68 -0.11 0.28 -0.57 0.00 0.00 179.45 179.80 1xye h VAL 60 N 0.16 1.31 -0.35 0.50 2.07 -1.79 -0.09 116.25 118.06 1xye h VAL 60 Ca 0.00 -1.18 -0.00 0.00 0.82 0.00 0.00 66.70 66.34 1xye h VAL 60 Cb 0.98 1.66 -0.02 0.00 -1.52 0.00 0.00 31.29 32.39 1xye h VAL 60 CO 0.08 0.36 0.20 0.11 0.02 0.00 0.00 177.57 178.34 1xye h LYS 61 N 0.12 0.48 -0.18 1.57 1.57 -1.21 0.30 116.57 119.23 1xye h LYS 61 Ca 0.04 -0.05 -0.12 0.00 -1.87 0.00 0.00 60.65 58.65 1xye h LYS 61 Cb 0.60 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.80 1xye h LYS 61 CO 0.03 0.39 -0.41 0.00 -0.57 0.00 0.00 179.45 178.89 1xye h ALA 62 N 1.07 0.96 -0.50 3.86 0.00 -1.11 -2.17 119.26 121.36 1xye h ALA 62 Ca 0.12 -0.43 -0.12 0.00 0.00 0.00 0.00 54.91 54.48 1xye h ALA 62 Cb 0.04 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1xye h ALA 62 CO -0.02 0.63 -0.16 1.25 0.00 0.00 0.00 179.25 180.94 1xye h HIS 63 N 0.34 1.13 -0.85 0.00 -0.00 -0.53 -2.75 115.15 112.49 1xye h HIS 63 Ca 0.03 -0.26 0.09 0.00 -0.00 0.00 0.00 60.37 60.23 1xye h HIS 63 Cb 0.87 -0.27 -0.06 0.00 -0.00 0.00 0.00 27.41 27.95 1xye h HIS 63 CO 0.03 1.08 0.55 0.78 -0.00 0.00 0.00 177.93 180.37 1xye h GLY 64 N 0.86 1.19 1.75 5.26 0.00 0.19 -1.71 103.07 110.61 1xye h GLY 64 Ca 0.12 -0.35 -0.15 0.00 0.00 0.00 0.00 47.33 46.95 1xye h GLY 64 CO 0.06 0.22 -0.62 1.70 0.00 0.00 0.00 176.54 177.90 1xye h LYS 65 N 0.86 0.26 -0.03 4.80 3.64 -1.29 -0.81 116.57 123.99 1xye h LYS 65 Ca 0.38 -0.18 -0.01 0.00 -1.27 0.00 0.00 60.65 59.57 1xye h LYS 65 Cb 0.35 0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 32.20 1xye h LYS 65 CO -0.15 0.80 -0.01 -0.22 -2.27 0.00 0.00 179.45 177.59 1xye h LYS 66 N 0.19 0.07 0.13 1.90 3.64 -1.14 0.24 116.57 121.59 1xye h LYS 66 Ca -0.01 -0.03 0.01 0.00 -1.27 0.00 0.00 60.65 59.35 1xye h LYS 66 Cb 1.13 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.94 1xye h LYS 66 CO 0.10 0.45 -0.14 0.28 -2.27 0.00 0.00 179.45 177.86 1xye h VAL 67 N -0.31 0.67 0.00 2.00 2.07 -1.27 -1.93 116.25 117.48 1xye h VAL 67 Ca 0.01 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.46 1xye h VAL 67 Cb 0.43 0.67 -0.01 0.00 -1.52 0.00 0.00 31.29 30.86 1xye h VAL 67 CO 0.00 0.00 -0.30 0.25 0.02 0.00 0.00 177.57 177.54 1xye h LEU 68 N -0.31 0.00 -0.00 2.57 5.85 -1.16 -1.99 115.31 120.28 1xye h LEU 68 Ca 0.01 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.73 1xye h LEU 68 Cb 0.30 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.33 1xye h LEU 68 CO -0.05 0.30 -0.01 1.23 -0.34 0.00 0.00 178.44 179.58 1xye h GLY 69 N 1.88 -0.00 1.40 3.75 0.00 -0.19 0.86 103.07 110.76 1xye h GLY 69 Ca -0.00 0.01 -0.03 0.00 0.00 0.00 0.00 47.33 47.30 1xye h GLY 69 CO 0.04 -0.01 0.20 0.00 0.00 0.00 0.00 176.54 176.77 1xye h ALA 70 N 0.99 1.36 -0.39 3.60 0.00 -0.90 -2.14 119.26 121.79 1xye h ALA 70 Ca 0.00 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 1xye h ALA 70 Cb 0.01 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1xye h ALA 70 CO -0.01 0.48 0.21 0.35 0.00 0.00 0.00 179.25 180.28 1xye h PHE 71 N 0.76 0.53 -0.23 0.00 3.04 -0.97 -2.30 116.94 117.77 1xye h PHE 71 Ca 0.18 -0.01 0.05 0.00 3.98 0.00 0.00 57.97 62.17 1xye h PHE 71 Cb 0.17 -0.17 -0.05 0.00 2.56 0.00 0.00 35.95 38.46 1xye h PHE 71 CO 0.01 0.41 -0.07 1.03 -2.02 0.00 0.00 178.31 177.67 1xye h SER 72 N 0.50 -0.24 -0.19 0.41 0.87 -0.55 -1.15 113.55 113.19 1xye h SER 72 Ca 0.14 0.07 -0.01 0.00 -1.23 0.00 0.00 61.79 60.76 1xye h SER 72 Cb 0.05 0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 62.16 1xye h SER 72 CO -0.02 -0.09 0.11 0.44 -0.53 0.00 0.00 176.83 176.74 1xye h ASP 73 N -0.02 0.26 0.80 6.23 3.32 -1.15 -2.39 116.42 123.47 1xye h ASP 73 Ca 0.11 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.13 1xye h ASP 73 Cb 0.19 -0.07 -0.00 0.00 0.22 0.00 0.00 39.33 39.67 1xye h ASP 73 CO -0.25 0.22 -0.08 1.23 -1.72 0.00 0.00 179.24 178.64 1xye h GLY 74 N 0.38 0.00 2.00 2.75 0.00 -0.64 -2.96 103.07 104.59 1xye h GLY 74 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.41 1xye h GLY 74 CO -0.01 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.57 1xye n LEU 75 N -3.26 0.26 -0.55 3.11 4.77 -0.90 -0.86 117.00 119.57 1xye n LEU 75 Ca -0.00 0.55 0.13 0.00 -0.03 0.00 0.00 56.01 56.66 1xye n LEU 75 Cb 0.31 -0.50 0.45 0.00 -2.33 0.00 0.00 43.42 41.35 1xye n LEU 75 CO 0.29 -0.28 0.83 0.00 -1.33 0.00 0.00 177.39 176.90 1xye n ALA 76 N -1.60 2.55 -2.23 -1.18 0.00 -1.12 -4.21 120.51 112.72 1xye n ALA 76 Ca 0.04 -0.49 -0.03 0.00 0.00 0.00 0.00 53.44 52.96 1xye n ALA 76 Cb 0.25 -1.11 0.08 0.00 0.00 0.00 0.00 19.45 18.66 1xye n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1xye n HIS 77 N 0.35 0.94 0.30 0.00 8.25 -0.04 -4.90 115.22 120.12 1xye n HIS 77 Ca 0.18 -1.55 0.20 0.00 -0.26 0.00 0.00 57.72 56.29 1xye n HIS 77 Cb 0.38 -0.24 1.04 0.00 1.12 0.00 0.00 29.99 32.30 1xye n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1xye h LEU 78 N 1.66 0.00 -0.04 2.41 3.38 -1.72 0.23 115.31 121.23 1xye h LEU 78 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1xye h LEU 78 Cb 1.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.18 1xye h LEU 78 CO 0.25 0.00 -0.17 0.47 0.09 0.00 0.00 178.44 179.07 1xye n ASP 79 N -2.91 0.24 -2.98 -0.43 8.00 -1.26 -0.05 116.55 117.17 1xye n ASP 79 Ca -0.02 0.05 -0.14 0.00 0.71 0.00 0.00 54.79 55.39 1xye n ASP 79 Cb 0.09 -0.18 0.02 0.00 -0.02 0.00 0.00 41.12 41.03 1xye n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1xye n ASN 80 N -1.39 -0.25 -0.34 -2.24 5.15 0.79 -4.90 115.26 112.07 1xye n ASN 80 Ca 0.08 -3.18 -0.03 0.00 -0.60 0.00 0.00 54.58 50.85 1xye n ASN 80 Cb 0.32 0.27 0.09 0.00 -0.53 0.00 0.00 39.78 39.94 1xye n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1xye h LEU 81 N 2.95 1.12 -0.46 1.20 3.38 -1.71 -1.14 115.31 120.65 1xye h LEU 81 Ca 0.00 -0.07 0.05 0.00 0.09 0.00 0.00 57.88 57.95 1xye h LEU 81 Cb 1.05 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 41.47 1xye h LEU 81 CO 0.36 0.86 0.19 0.11 0.09 0.00 0.00 178.44 180.04 1xye h LYS 82 N 1.27 0.36 -0.09 1.13 6.56 -1.91 -0.36 116.57 123.54 1xye h LYS 82 Ca 0.33 -0.02 -0.22 0.00 -1.06 0.00 0.00 60.65 59.68 1xye h LYS 82 Cb -0.04 -0.08 0.01 0.00 -0.57 0.00 0.00 32.23 31.55 1xye h LYS 82 CO -0.06 0.24 -0.81 0.78 -2.06 0.00 0.00 179.45 177.54 1xye h GLY 83 N 0.38 0.78 0.89 3.86 0.00 -1.93 -2.34 103.07 104.70 1xye h GLY 83 Ca 0.21 -1.20 0.03 0.00 0.00 0.00 0.00 47.33 46.37 1xye h GLY 83 CO -0.19 1.06 0.58 -0.84 0.00 0.00 0.00 176.54 177.15 1xye h THR 84 N 0.40 1.15 -0.63 4.70 2.02 -0.91 -3.13 112.91 116.51 1xye h THR 84 Ca -0.07 -0.39 0.00 0.00 0.77 0.00 0.00 66.41 66.72 1xye h THR 84 Cb 1.45 -0.07 0.00 0.00 -1.74 0.00 0.00 68.15 67.79 1xye h THR 84 CO 0.16 0.21 0.00 0.49 0.37 0.00 0.00 175.52 176.75 1xye n PHE 85 N -4.52 1.29 0.09 3.16 3.72 -0.17 -4.67 117.46 116.36 1xye n PHE 85 Ca 0.11 -0.60 -0.12 0.00 -0.05 0.00 0.00 57.45 56.79 1xye n PHE 85 Cb 0.08 -0.19 -0.06 0.00 -0.94 0.00 0.00 39.48 38.38 1xye n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1xye h ALA 86 N 3.87 -0.19 0.00 4.37 0.00 -1.36 -1.36 119.26 124.60 1xye h ALA 86 Ca 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1xye h ALA 86 Cb 1.32 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 19.26 1xye h ALA 86 CO 0.17 -0.63 -0.38 1.79 0.00 0.00 0.00 179.25 180.20 1xye h THR 87 N -0.23 0.97 -0.26 0.00 1.35 -1.84 -1.97 112.91 110.93 1xye h THR 87 Ca 0.01 -1.48 -0.09 0.00 -0.55 0.00 0.00 66.41 64.30 1xye h THR 87 Cb 0.23 1.88 -0.01 0.00 -1.73 0.00 0.00 68.15 68.51 1xye h THR 87 CO -0.05 0.37 -0.23 -0.07 -0.25 0.00 0.00 175.52 175.30 1xye h LEU 88 N 0.00 0.50 -0.04 3.87 -0.00 -1.81 -1.99 115.31 115.83 1xye h LEU 88 Ca -0.00 -0.16 -0.01 0.00 -0.00 0.00 0.00 57.88 57.70 1xye h LEU 88 Cb 0.84 -0.13 -0.00 0.00 -0.00 0.00 0.00 40.66 41.37 1xye h LEU 88 CO 0.05 0.73 -0.03 -1.28 -0.00 0.00 0.00 178.44 177.91 1xye h SER 89 N 0.44 0.09 -0.74 -0.43 0.87 -0.52 -1.49 113.55 111.78 1xye h SER 89 Ca 0.07 -0.44 0.14 0.00 -1.23 0.00 0.00 61.79 60.32 1xye h SER 89 Cb 0.64 -0.03 -0.09 0.00 -0.44 0.00 0.00 62.40 62.48 1xye h SER 89 CO 0.05 0.51 0.30 -0.33 -0.53 0.00 0.00 176.83 176.83 1xye h GLU 90 N -0.33 0.44 -0.22 2.24 5.08 -1.37 0.33 114.58 120.74 1xye h GLU 90 Ca 0.01 -0.03 -0.08 0.00 -1.00 0.00 0.00 59.36 58.26 1xye h GLU 90 Cb 0.48 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.63 1xye h GLU 90 CO 0.01 0.29 -0.18 1.25 -1.00 0.00 0.00 179.01 179.37 1xye h LEU 91 N 0.45 0.55 -1.02 1.33 5.85 -1.29 0.32 115.31 121.49 1xye h LEU 91 Ca 0.40 -0.46 -0.02 0.00 0.84 0.00 0.00 57.88 58.65 1xye h LEU 91 Cb 0.59 -0.15 -0.04 0.00 0.37 0.00 0.00 40.66 41.43 1xye h LEU 91 CO -0.39 0.89 0.45 0.45 -0.34 0.00 0.00 178.44 179.49 1xye h HIS 92 N 0.21 1.12 0.15 1.25 3.86 -0.39 -0.59 115.15 120.75 1xye h HIS 92 Ca 0.04 -0.02 -0.01 0.00 -1.16 0.00 0.00 60.37 59.22 1xye h HIS 92 Cb 0.72 -0.36 0.00 0.00 1.06 0.00 0.00 27.41 28.83 1xye h HIS 92 CO 0.07 0.77 -0.07 0.00 0.86 0.00 0.00 177.93 179.57 1xye h ASP 94 N -0.51 0.21 0.00 0.00 3.32 -0.37 -2.76 116.42 116.31 1xye h ASP 94 Ca -0.02 -0.13 -0.37 0.00 0.02 0.00 0.00 57.03 56.53 1xye h ASP 94 Cb 0.15 -0.06 -0.07 0.00 0.22 0.00 0.00 39.33 39.57 1xye h ASP 94 CO 0.03 0.81 -2.41 0.29 -1.72 0.00 0.00 179.24 176.24 1xye n LYS 95 N -3.82 0.62 0.01 3.56 4.01 -0.34 -4.71 118.16 117.48 1xye n LYS 95 Ca -0.02 0.14 0.11 0.00 -0.51 0.00 0.00 58.31 58.03 1xye n LYS 95 Cb 0.65 -1.49 -0.14 0.00 -0.51 0.00 0.00 35.03 33.53 1xye n LYS 95 CO 0.00 0.00 0.00 1.28 -1.11 0.00 0.00 177.40 177.57 1xye n LEU 96 N -3.22 0.16 -3.63 -0.35 4.77 -0.54 -5.01 117.00 109.17 1xye n LEU 96 Ca -0.44 0.03 -0.22 0.00 -0.03 0.00 0.00 56.01 55.35 1xye n LEU 96 Cb 0.97 -0.01 0.06 0.00 -2.33 0.00 0.00 43.42 42.11 1xye n LEU 96 CO 0.25 -0.02 0.10 1.41 -1.33 0.00 0.00 177.39 177.80 1xye n HIS 97 N -2.29 -2.33 -3.34 -1.77 8.25 -0.05 -4.97 115.22 108.72 1xye n HIS 97 Ca -0.03 0.93 -0.40 0.00 -0.26 0.00 0.00 57.72 57.96 1xye n HIS 97 Cb 0.56 -4.70 -0.09 0.00 1.12 0.00 0.00 29.99 26.88 1xye n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1xye s VAL 98 N -3.42 5.13 0.18 1.59 1.01 -0.75 -5.03 120.40 119.12 1xye s VAL 98 Ca 0.28 0.59 -0.32 0.00 0.00 0.00 0.00 61.98 62.54 1xye s VAL 98 Cb -0.13 -3.76 -0.12 0.00 0.00 0.00 0.00 36.38 32.37 1xye s VAL 98 CO 0.77 0.09 1.76 -0.67 0.00 0.00 0.00 175.10 177.05 1xye n ASP 99 N 5.42 4.00 0.32 3.32 -0.08 -1.26 -4.73 116.55 123.53 1xye n ASP 99 Ca -0.07 1.03 0.21 0.00 -1.51 0.00 0.00 54.79 54.45 1xye n ASP 99 Cb 0.50 -1.56 1.11 0.00 2.34 0.00 0.00 41.12 43.52 1xye n ASP 99 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1xye h PRO 100 N 7.39 0.00 0.00 -0.67 0.11 -1.96 0.11 132.00 136.97 1xye h PRO 100 Ca -0.44 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.64 1xye h PRO 100 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 1xye h PRO 100 CO 0.95 0.00 -0.13 1.49 -0.21 0.00 0.00 178.00 180.10 1xye h GLU 101 N 0.00 0.00 0.00 1.05 4.57 -1.99 -0.42 114.58 117.79 1xye h GLU 101 Ca 0.00 0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.16 1xye h GLU 101 Cb 0.05 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 28.64 1xye h GLU 101 CO 0.00 0.13 -0.08 -0.91 -1.18 0.00 0.00 179.01 176.97 1xye h ASN 102 N 0.00 0.00 0.23 1.04 4.21 -1.15 -2.15 115.58 117.76 1xye h ASN 102 Ca -0.00 0.00 -0.17 0.00 1.21 0.00 0.00 56.30 57.34 1xye h ASN 102 Cb 0.28 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.48 1xye h ASN 102 CO 0.02 0.08 -0.68 -0.26 -1.29 0.00 0.00 177.43 175.31 1xye h PHE 103 N 0.00 0.54 -0.21 1.19 0.04 -1.22 -1.30 116.94 115.98 1xye h PHE 103 Ca -0.00 -0.22 -0.04 0.00 2.80 0.00 0.00 57.97 60.50 1xye h PHE 103 Cb 0.19 -0.09 -0.01 0.00 2.20 0.00 0.00 35.95 38.24 1xye h PHE 103 CO 0.00 0.96 -0.03 0.00 -0.60 0.00 0.00 178.31 178.64 1xye h ARG 104 N 0.29 0.40 -0.08 1.51 3.08 -1.36 -1.98 114.38 116.23 1xye h ARG 104 Ca -0.02 -0.14 0.01 0.00 0.07 0.00 0.00 59.98 59.90 1xye h ARG 104 Cb 1.23 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 31.25 1xye h ARG 104 CO 0.12 0.62 0.02 -0.07 -1.07 0.00 0.00 179.97 179.59 1xye h LEU 105 N 0.14 0.00 -1.03 3.04 3.38 -1.41 -2.25 115.31 117.18 1xye h LEU 105 Ca 0.06 0.01 0.11 0.00 0.09 0.00 0.00 57.88 58.14 1xye h LEU 105 Cb 0.47 0.02 -0.08 0.00 0.09 0.00 0.00 40.66 41.16 1xye h LEU 105 CO 0.02 0.02 0.63 0.25 0.09 0.00 0.00 178.44 179.45 1xye h LEU 106 N 0.05 0.94 -0.63 1.67 5.85 -1.17 -1.33 115.31 120.69 1xye h LEU 106 Ca 0.04 0.04 0.05 0.00 0.84 0.00 0.00 57.88 58.84 1xye h LEU 106 Cb 0.03 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 40.85 1xye h LEU 106 CO -0.05 0.53 0.36 1.23 -0.34 0.00 0.00 178.44 180.17 1xye h GLY 107 N 1.03 0.92 1.60 3.75 0.00 -1.02 0.36 103.07 109.71 1xye h GLY 107 Ca 0.48 -0.25 -0.21 0.00 0.00 0.00 0.00 47.33 47.34 1xye h GLY 107 CO -0.23 0.17 -0.87 3.43 0.00 0.00 0.00 176.54 179.04 1xye h ASN 108 N 0.68 0.46 -0.58 0.19 2.35 -0.70 -2.18 115.58 115.81 1xye h ASN 108 Ca 0.28 -0.35 -0.02 0.00 -0.55 0.00 0.00 56.30 55.65 1xye h ASN 108 Cb 0.14 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.34 1xye h ASN 108 CO -0.16 1.14 0.29 0.58 -1.65 0.00 0.00 177.43 177.62 1xye h VAL 109 N 0.22 1.20 -0.95 2.81 2.07 -0.96 -1.54 116.25 119.10 1xye h VAL 109 Ca -0.06 -0.56 0.10 0.00 0.82 0.00 0.00 66.70 66.99 1xye h VAL 109 Cb 1.49 0.52 -0.07 0.00 -1.52 0.00 0.00 31.29 31.70 1xye h VAL 109 CO 0.15 0.23 0.61 0.25 0.02 0.00 0.00 177.57 178.83 1xye h LEU 110 N 0.78 0.90 -0.96 2.57 5.85 0.01 0.94 115.31 125.40 1xye h LEU 110 Ca 0.20 0.03 -0.10 0.00 0.84 0.00 0.00 57.88 58.84 1xye h LEU 110 Cb 0.10 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 40.96 1xye h LEU 110 CO -0.03 0.53 -0.38 0.58 -0.34 0.00 0.00 178.44 178.80 1xye h VAL 111 N 0.99 1.30 -0.16 1.05 2.07 -0.96 -0.74 116.25 119.79 1xye h VAL 111 Ca 0.44 -1.45 -0.13 0.00 0.82 0.00 0.00 66.70 66.39 1xye h VAL 111 Cb 0.37 1.61 -0.01 0.00 -1.52 0.00 0.00 31.29 31.74 1xye h VAL 111 CO -0.20 0.44 -0.44 0.00 0.02 0.00 0.00 177.57 177.39 1xye h VAL 113 N 0.32 1.46 -0.93 0.00 2.07 -0.52 -1.56 116.25 117.10 1xye h VAL 113 Ca 0.02 -1.51 0.14 0.00 0.82 0.00 0.00 66.70 66.18 1xye h VAL 113 Cb 0.90 2.39 -0.08 0.00 -1.52 0.00 0.00 31.29 32.98 1xye h VAL 113 CO 0.08 0.41 0.59 -0.07 0.02 0.00 0.00 177.57 178.60 1xye h LEU 114 N -0.44 0.73 -0.35 2.57 3.38 -1.17 -0.78 115.31 119.24 1xye h LEU 114 Ca -0.00 0.05 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 1xye h LEU 114 Cb 0.71 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.35 1xye h LEU 114 CO 0.02 0.36 0.12 0.00 0.09 0.00 0.00 178.44 179.03 1xye h ALA 115 N 1.59 0.46 -0.67 1.53 0.00 -1.29 -1.28 119.26 119.60 1xye h ALA 115 Ca 0.47 -0.15 0.03 0.00 0.00 0.00 0.00 54.91 55.25 1xye h ALA 115 Cb 0.68 -0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.29 1xye h ALA 115 CO -0.23 0.09 0.41 1.25 0.00 0.00 0.00 179.25 180.77 1xye h HIS 116 N 0.42 0.77 -0.07 0.00 -0.00 -0.23 -0.31 115.15 115.73 1xye h HIS 116 Ca 0.11 0.02 -0.17 0.00 -0.00 0.00 0.00 60.37 60.34 1xye h HIS 116 Cb 0.24 -0.25 0.01 0.00 -0.00 0.00 0.00 27.41 27.41 1xye h HIS 116 CO 0.01 0.44 -0.61 0.45 -0.00 0.00 0.00 177.93 178.21 1xye h HIS 117 N 0.81 0.75 -0.02 5.26 -0.00 -1.10 -3.36 115.15 117.48 1xye h HIS 117 Ca 0.27 -0.36 0.00 0.00 -0.00 0.00 0.00 60.37 60.28 1xye h HIS 117 Cb 0.03 -0.10 0.00 0.00 -0.00 0.00 0.00 27.41 27.33 1xye h HIS 117 CO -0.05 1.16 -0.21 1.19 -0.00 0.00 0.00 177.93 180.02 1xye n PHE 118 N -4.16 0.00 0.00 2.45 3.72 -0.49 -5.02 117.46 113.96 1xye n PHE 118 Ca -0.09 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.31 1xye n PHE 118 Cb 0.66 -0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.20 1xye n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1xye n GLY 119 N 1.37 2.55 0.37 1.37 0.00 -0.13 -1.36 105.19 109.36 1xye n GLY 119 Ca 0.12 0.31 0.17 0.00 0.00 0.00 0.00 46.02 46.62 1xye n GLY 119 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1xye h LYS 120 N 0.00 0.23 0.00 1.61 1.79 -1.95 -1.38 116.57 116.86 1xye h LYS 120 Ca 0.00 -0.01 -0.02 0.00 -2.18 0.00 0.00 60.65 58.44 1xye h LYS 120 Cb 0.00 -0.05 -0.00 0.00 -1.58 0.00 0.00 32.23 30.60 1xye h LYS 120 CO 0.00 0.15 -0.09 1.49 -1.08 0.00 0.00 179.45 179.92 1xye h GLU 121 N 0.23 0.00 -3.74 3.15 4.81 -1.62 -3.33 114.58 114.08 1xye h GLU 121 Ca 0.30 0.00 -0.74 0.00 -0.13 0.00 0.00 59.36 58.78 1xye h GLU 121 Cb 0.84 0.00 -0.13 0.00 0.63 0.00 0.00 28.75 30.10 1xye h GLU 121 CO -0.06 0.09 2.26 0.34 -0.73 0.00 0.00 179.01 180.91 1xye n PHE 122 N -3.18 3.23 -1.63 0.92 7.35 -0.52 -4.90 117.46 118.74 1xye n PHE 122 Ca 0.01 -2.87 -0.31 0.00 -0.76 0.00 0.00 57.45 53.53 1xye n PHE 122 Cb 0.42 -2.12 0.06 0.00 0.35 0.00 0.00 39.48 38.18 1xye n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1xye s THR 123 N 1.21 3.77 0.21 -2.13 -4.23 -1.25 -4.72 115.64 108.50 1xye s THR 123 Ca 0.42 0.57 -0.10 0.00 -1.18 0.00 0.00 61.69 61.40 1xye s THR 123 Cb 0.10 -3.37 0.18 0.00 1.34 0.00 0.00 72.50 70.75 1xye s THR 123 CO -0.02 -0.75 1.69 -0.65 -0.54 0.00 0.00 174.62 174.35 1xye h PRO 124 N -0.78 0.19 -0.85 3.99 0.11 -1.94 0.41 132.00 133.14 1xye h PRO 124 Ca -0.45 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.64 1xye h PRO 124 Cb 1.23 -0.04 -0.04 0.00 0.11 0.00 0.00 31.00 32.26 1xye h PRO 124 CO 0.59 0.13 0.48 -1.35 -0.21 0.00 0.00 178.00 177.64 1xye h PRO 125 N 0.20 1.17 -0.68 1.05 0.11 -1.99 -1.06 132.00 130.80 1xye h PRO 125 Ca 0.32 -0.13 -0.06 0.00 0.11 0.00 0.00 66.00 66.25 1xye h PRO 125 Cb 0.50 -0.24 -0.03 0.00 0.11 0.00 0.00 31.00 31.35 1xye h PRO 125 CO -0.46 0.85 0.20 0.28 -0.21 0.00 0.00 178.00 178.66 1xye h VAL 126 N 1.18 1.26 -0.22 3.15 2.07 -0.95 -2.64 116.25 120.08 1xye h VAL 126 Ca 0.30 -0.90 0.03 0.00 0.82 0.00 0.00 66.70 66.95 1xye h VAL 126 Cb 0.00 0.54 -0.03 0.00 -1.52 0.00 0.00 31.29 30.29 1xye h VAL 126 CO -0.05 0.35 0.06 -0.61 0.02 0.00 0.00 177.57 177.34 1xye h GLN 127 N 1.00 0.15 -0.71 1.57 4.15 -0.11 -2.05 115.11 119.12 1xye h GLN 127 Ca 0.22 -0.01 0.08 0.00 0.77 0.00 0.00 58.65 59.71 1xye h GLN 127 Cb 0.32 -0.03 -0.05 0.00 0.21 0.00 0.00 27.48 27.93 1xye h GLN 127 CO -0.00 0.10 0.47 0.00 -1.93 0.00 0.00 178.83 177.46 1xye h ALA 128 N 1.15 1.80 -0.35 3.38 0.00 -0.90 0.44 119.26 124.79 1xye h ALA 128 Ca 0.10 -0.01 -0.17 0.00 0.00 0.00 0.00 54.91 54.82 1xye h ALA 128 Cb 0.08 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 1xye h ALA 128 CO -0.11 0.06 -0.45 0.00 0.00 0.00 0.00 179.25 178.75 1xye h ALA 129 N 1.63 0.54 -0.17 0.00 0.00 -1.17 -2.83 119.26 117.26 1xye h ALA 129 Ca 0.32 -0.48 -0.09 0.00 0.00 0.00 0.00 54.91 54.66 1xye h ALA 129 Cb 0.39 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1xye h ALA 129 CO -0.11 0.68 -0.28 1.88 0.00 0.00 0.00 179.25 181.42 1xye h TYR 130 N 0.73 0.35 -0.91 0.00 0.05 -0.46 -2.26 116.97 114.47 1xye h TYR 130 Ca 0.04 -0.07 -0.00 0.00 0.05 0.00 0.00 58.73 58.75 1xye h TYR 130 Cb 1.05 -0.09 -0.04 0.00 1.01 0.00 0.00 36.73 38.65 1xye h TYR 130 CO 0.07 0.57 0.56 1.96 -1.05 0.00 0.00 178.16 180.27 1xye h GLN 131 N 0.28 1.23 -0.45 4.88 1.08 -0.91 -0.13 115.11 121.09 1xye h GLN 131 Ca 0.04 -0.10 -0.09 0.00 -1.45 0.00 0.00 58.65 57.05 1xye h GLN 131 Cb 0.64 -0.26 -0.01 0.00 -0.05 0.00 0.00 27.48 27.80 1xye h GLN 131 CO 0.05 0.85 -0.06 0.87 -0.95 0.00 0.00 178.83 179.59 1xye h LYS 132 N 1.26 0.83 -0.43 1.46 1.57 -1.24 -1.47 116.57 118.56 1xye h LYS 132 Ca 0.33 -0.30 -0.03 0.00 -1.87 0.00 0.00 60.65 58.79 1xye h LYS 132 Cb -0.07 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.16 1xye h LYS 132 CO -0.06 0.92 0.16 0.28 -0.57 0.00 0.00 179.45 180.18 1xye h VAL 133 N 0.67 1.21 -0.61 0.50 2.07 -1.13 -1.03 116.25 117.92 1xye h VAL 133 Ca 0.12 -0.65 -0.04 0.00 0.82 0.00 0.00 66.70 66.95 1xye h VAL 133 Cb 0.58 0.83 -0.03 0.00 -1.52 0.00 0.00 31.29 31.16 1xye h VAL 133 CO 0.03 0.24 0.21 0.58 0.02 0.00 0.00 177.57 178.65 1xye h VAL 134 N 0.55 1.24 -0.43 2.57 2.07 -0.93 0.13 116.25 121.44 1xye h VAL 134 Ca 0.14 -0.78 -0.10 0.00 0.82 0.00 0.00 66.70 66.78 1xye h VAL 134 Cb 0.21 0.61 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 1xye h VAL 134 CO -0.01 0.30 -0.11 0.00 0.02 0.00 0.00 177.57 177.77 1xye h ALA 135 N 1.07 0.59 -0.90 1.67 0.00 -1.22 -1.30 119.26 119.18 1xye h ALA 135 Ca 0.20 -0.33 0.04 0.00 0.00 0.00 0.00 54.91 54.82 1xye h ALA 135 Cb 0.25 -0.15 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 1xye h ALA 135 CO -0.01 0.48 0.58 0.78 0.00 0.00 0.00 179.25 181.08 1xye h GLY 136 N 0.66 1.31 1.32 0.00 0.00 -0.64 0.63 103.07 106.36 1xye h GLY 136 Ca 0.11 -0.44 -0.10 0.00 0.00 0.00 0.00 47.33 46.89 1xye h GLY 136 CO 0.04 0.37 -0.15 -2.08 0.00 0.00 0.00 176.54 174.72 1xye h VAL 137 N 1.12 1.26 -0.31 4.60 2.07 -0.57 -1.52 116.25 122.91 1xye h VAL 137 Ca 0.36 -1.24 -0.08 0.00 0.82 0.00 0.00 66.70 66.56 1xye h VAL 137 Cb 0.02 1.10 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 1xye h VAL 137 CO -0.12 0.42 -0.11 0.00 0.02 0.00 0.00 177.57 177.78 1xye h ALA 138 N 1.12 0.43 -0.43 1.67 0.00 -0.45 -1.25 119.26 120.34 1xye h ALA 138 Ca 0.11 -0.31 0.02 0.00 0.00 0.00 0.00 54.91 54.74 1xye h ALA 138 Cb 0.65 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 1xye h ALA 138 CO 0.05 0.30 0.24 -0.91 0.00 0.00 0.00 179.25 178.93 1xye h ASN 139 N 0.39 0.38 -0.61 0.00 -0.26 -0.72 -0.88 115.58 113.88 1xye h ASN 139 Ca 0.07 0.01 -0.03 0.00 -0.56 0.00 0.00 56.30 55.80 1xye h ASN 139 Cb 0.62 -0.07 -0.03 0.00 -1.06 0.00 0.00 38.32 37.78 1xye h ASN 139 CO 0.04 0.27 0.29 0.00 -1.06 0.00 0.00 177.43 176.97 1xye h ALA 140 N 1.20 0.79 0.00 -0.83 0.00 -1.22 -1.74 119.26 117.47 1xye h ALA 140 Ca 0.18 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1xye h ALA 140 Cb 0.04 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 17.58 1xye h ALA 140 CO -0.09 0.37 -0.04 -0.07 0.00 0.00 0.00 179.25 179.41 1xye h LEU 141 N 0.84 0.00 -0.42 0.00 3.38 -0.31 -2.35 115.31 116.45 1xye h LEU 141 Ca 0.21 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.18 1xye h LEU 141 Cb 0.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1xye h LEU 141 CO -0.02 0.04 -0.51 0.00 0.09 0.00 0.00 178.44 178.04 1xye n ALA 142 N -2.25 3.64 -0.37 1.53 0.00 -0.42 -4.39 120.51 118.24 1xye n ALA 142 Ca -0.02 -0.49 0.01 0.00 0.00 0.00 0.00 53.44 52.94 1xye n ALA 142 Cb 0.15 -0.97 0.16 0.00 0.00 0.00 0.00 19.45 18.79 1xye n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1xye h HIS 143 N 1.04 1.22 -0.41 0.00 6.17 -0.77 -2.27 115.15 120.13 1xye h HIS 143 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1xye h HIS 143 Cb 0.57 -0.40 0.00 0.00 2.52 0.00 0.00 27.41 30.10 1xye h HIS 143 CO 0.00 0.67 0.00 1.63 0.71 0.00 0.00 177.93 180.94 1xye n LYS 144 N -4.47 2.43 -2.19 5.26 4.76 -1.26 -4.91 118.16 117.78 1xye n LYS 144 Ca 0.14 -1.67 -0.41 0.00 -2.87 0.00 0.00 58.31 53.51 1xye n LYS 144 Cb 0.14 -1.54 -0.03 0.00 -1.84 0.00 0.00 35.03 31.76 1xye n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1xye s TYR 145 N -1.62 3.18 0.00 2.13 1.51 -0.86 -4.78 117.35 116.92 1xye s TYR 145 Ca 0.30 1.38 0.00 0.00 -1.01 0.00 0.00 57.07 57.75 1xye s TYR 145 Cb 0.18 -3.61 0.00 0.00 -0.11 0.00 0.00 41.96 38.43 1xye s TYR 145 CO 0.16 -1.71 0.00 -2.39 -1.11 0.00 0.00 175.55 170.50