#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xye s HIS 2 N 0.00 1.51 -0.10 3.52 5.04 -1.26 -4.89 115.29 119.10 1xye s HIS 2 Ca 0.00 1.06 0.03 0.00 -1.54 0.00 0.00 55.06 54.61 1xye s HIS 2 Cb 0.00 -3.89 0.01 0.00 0.04 0.00 0.00 32.58 28.73 1xye s HIS 2 CO 0.00 -2.14 -0.20 -1.17 -2.34 0.00 0.00 174.74 168.90 1xye s LEU 3 N 10.66 1.93 0.85 8.88 2.96 -1.26 -5.08 118.68 137.63 1xye s LEU 3 Ca 0.77 -0.49 -0.11 0.00 -0.22 0.00 0.00 54.13 54.09 1xye s LEU 3 Cb -0.12 -1.23 0.10 0.00 0.50 0.00 0.00 46.19 45.44 1xye s LEU 3 CO 0.15 0.10 1.10 0.42 -1.32 0.00 0.00 176.35 176.80 1xye s THR 4 N 0.57 2.82 0.33 3.68 -4.23 -1.26 -4.74 115.64 112.82 1xye s THR 4 Ca -0.15 0.27 0.05 0.00 -1.18 0.00 0.00 61.69 60.68 1xye s THR 4 Cb -0.17 -2.62 0.13 0.00 1.34 0.00 0.00 72.50 71.18 1xye s THR 4 CO 0.05 -0.35 1.83 1.55 -0.54 0.00 0.00 174.62 177.16 1xye h PRO 5 N -1.47 0.43 0.00 3.99 0.13 -2.00 0.30 132.00 133.39 1xye h PRO 5 Ca -0.46 -0.12 -0.12 0.00 -0.87 0.00 0.00 66.00 64.44 1xye h PRO 5 Cb 1.26 -0.05 -0.02 0.00 0.13 0.00 0.00 31.00 32.32 1xye h PRO 5 CO 0.50 0.55 -0.57 0.93 -0.23 0.00 0.00 178.00 179.18 1xye h GLU 6 N 0.40 0.00 -0.34 0.86 4.39 -1.99 -0.63 114.58 117.28 1xye h GLU 6 Ca 0.08 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.69 1xye h GLU 6 Cb 0.45 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.09 1xye h GLU 6 CO 0.03 0.57 -0.12 0.93 -1.16 0.00 0.00 179.01 179.25 1xye h GLU 7 N 0.00 0.68 -0.02 2.33 5.08 -1.69 -2.28 114.58 118.69 1xye h GLU 7 Ca -0.01 -0.28 -0.07 0.00 -1.00 0.00 0.00 59.36 58.01 1xye h GLU 7 Cb 1.08 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.29 1xye h GLU 7 CO 0.07 0.87 -0.30 -0.22 -1.00 0.00 0.00 179.01 178.43 1xye h LYS 8 N 0.46 0.04 0.12 2.33 3.64 -0.04 -0.91 116.57 122.21 1xye h LYS 8 Ca 0.08 -0.01 -0.30 0.00 -1.27 0.00 0.00 60.65 59.15 1xye h LYS 8 Cb 0.64 -0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.46 1xye h LYS 8 CO 0.04 0.34 -1.47 0.66 -2.27 0.00 0.00 179.45 176.75 1xye h SER 9 N 0.04 0.41 -0.52 4.20 4.64 -1.10 -2.42 113.55 118.80 1xye h SER 9 Ca 0.00 -0.54 -0.08 0.00 -0.47 0.00 0.00 61.79 60.71 1xye h SER 9 Cb 0.55 -0.13 -0.02 0.00 -0.31 0.00 0.00 62.40 62.49 1xye h SER 9 CO 0.04 1.44 0.03 0.00 -0.87 0.00 0.00 176.83 177.47 1xye h ALA 10 N 0.50 1.00 0.39 5.18 0.00 -1.25 0.15 119.26 125.23 1xye h ALA 10 Ca -0.22 -0.28 -0.02 0.00 0.00 0.00 0.00 54.91 54.39 1xye h ALA 10 Cb 2.01 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 19.59 1xye h ALA 10 CO 0.17 0.62 -0.19 0.28 0.00 0.00 0.00 179.25 180.14 1xye h VAL 11 N 0.87 0.62 -0.42 0.00 2.07 -1.18 -2.82 116.25 115.39 1xye h VAL 11 Ca 0.17 -0.28 -0.01 0.00 0.82 0.00 0.00 66.70 67.40 1xye h VAL 11 Cb 0.47 0.76 -0.02 0.00 -1.52 0.00 0.00 31.29 30.98 1xye h VAL 11 CO 0.02 0.05 0.23 0.74 0.02 0.00 0.00 177.57 178.64 1xye h THR 12 N -0.68 1.15 -0.44 2.57 2.02 -1.34 -1.48 112.91 114.71 1xye h THR 12 Ca -0.05 -0.38 0.06 0.00 0.77 0.00 0.00 66.41 66.81 1xye h THR 12 Cb 0.49 0.64 -0.05 0.00 -1.74 0.00 0.00 68.15 67.48 1xye h THR 12 CO 0.09 0.16 0.13 0.00 0.37 0.00 0.00 175.52 176.26 1xye h ALA 13 N 1.09 0.51 -0.42 6.16 0.00 -0.73 -0.55 119.26 125.32 1xye h ALA 13 Ca 0.15 0.07 -0.15 0.00 0.00 0.00 0.00 54.91 54.97 1xye h ALA 13 Cb 0.04 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1xye h ALA 13 CO -0.02 -0.27 -0.33 1.25 0.00 0.00 0.00 179.25 179.88 1xye h LEU 14 N 0.28 1.01 -2.01 0.00 5.85 -1.25 -2.68 115.31 116.52 1xye h LEU 14 Ca 0.21 -0.44 -0.01 0.00 0.84 0.00 0.00 57.88 58.48 1xye h LEU 14 Cb 0.22 -0.28 -0.00 0.00 0.37 0.00 0.00 40.66 40.97 1xye h LEU 14 CO -0.23 1.24 -0.05 -0.25 -0.34 0.00 0.00 178.44 178.80 1xye h TRP 15 N 0.79 0.00 -0.48 1.25 2.91 -0.41 0.28 115.95 120.29 1xye h TRP 15 Ca 0.08 0.00 0.14 0.00 1.13 0.00 0.00 58.89 60.24 1xye h TRP 15 Cb 0.92 0.00 -0.02 0.00 -0.51 0.00 0.00 29.16 29.55 1xye h TRP 15 CO 0.06 0.05 0.38 0.78 -1.03 0.00 0.00 178.44 178.68 1xye h GLY 16 N 0.20 0.00 -0.87 2.65 0.00 -0.77 -1.51 103.07 102.76 1xye h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1xye h GLY 16 CO 0.01 0.00 -0.20 0.28 0.00 0.00 0.00 176.54 176.62 1xye n LYS 17 N -4.20 1.53 -2.87 4.80 5.02 0.97 -4.95 118.16 118.46 1xye n LYS 17 Ca 0.09 -1.13 -0.40 0.00 -2.02 0.00 0.00 58.31 54.84 1xye n LYS 17 Cb 0.58 -1.48 -0.05 0.00 -0.02 0.00 0.00 35.03 34.06 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 -2.26 4.48 -0.60 -0.18 1.01 -0.57 -5.01 120.40 117.27 1xye s VAL 18 Ca 0.26 1.85 -0.20 0.00 0.00 0.00 0.00 61.98 63.89 1xye s VAL 18 Cb 0.19 -4.22 0.09 0.00 0.00 0.00 0.00 36.38 32.45 1xye s VAL 18 CO 0.44 0.41 0.76 0.21 0.00 0.00 0.00 175.10 176.92 1xye s ASN 19 N -0.46 6.19 0.32 3.32 3.84 -1.26 -4.94 114.94 121.95 1xye s ASN 19 Ca 0.41 -1.24 0.04 0.00 0.21 0.00 0.00 52.86 52.28 1xye s ASN 19 Cb -0.23 -2.33 0.55 0.00 -0.55 0.00 0.00 41.25 38.69 1xye s ASN 19 CO 0.27 -1.17 1.83 -0.37 -2.79 0.00 0.00 177.10 174.87 1xye h VAL 20 N 5.93 1.22 -0.50 -5.21 -1.51 -1.95 -0.90 116.25 113.33 1xye h VAL 20 Ca -0.29 -0.94 0.06 0.00 -1.23 0.00 0.00 66.70 64.30 1xye h VAL 20 Cb 1.08 1.09 -0.05 0.00 -2.13 0.00 0.00 31.29 31.28 1xye h VAL 20 CO 1.10 0.31 0.21 0.44 -1.23 0.00 0.00 177.57 178.40 1xye h ASP 21 N 0.46 0.25 0.06 4.19 5.19 -1.92 0.63 116.42 125.29 1xye h ASP 21 Ca 0.09 0.05 -0.10 0.00 -0.62 0.00 0.00 57.03 56.45 1xye h ASP 21 Cb 0.44 0.01 0.01 0.00 0.18 0.00 0.00 39.33 39.97 1xye h ASP 21 CO 0.02 0.18 -0.42 -0.08 -3.12 0.00 0.00 179.24 175.81 1xye h GLU 22 N 0.41 0.19 -0.29 3.56 4.81 -1.76 -2.91 114.58 118.59 1xye h GLU 22 Ca 0.24 -0.28 -0.05 0.00 -0.13 0.00 0.00 59.36 59.14 1xye h GLU 22 Cb 0.21 0.10 -0.02 0.00 0.63 0.00 0.00 28.75 29.68 1xye h GLU 22 CO -0.21 1.09 -0.03 0.28 -0.73 0.00 0.00 179.01 179.40 1xye h VAL 23 N -0.57 1.19 0.18 0.32 2.07 -1.15 -1.43 116.25 116.85 1xye h VAL 23 Ca -0.07 -0.77 -0.00 0.00 0.82 0.00 0.00 66.70 66.68 1xye h VAL 23 Cb 1.28 1.01 -0.00 0.00 -1.52 0.00 0.00 31.29 32.05 1xye h VAL 23 CO 0.08 0.26 -0.11 1.23 0.02 0.00 0.00 177.57 179.04 1xye h GLY 24 N 0.80 -0.28 0.97 2.17 0.00 0.25 -1.59 103.07 105.39 1xye h GLY 24 Ca 0.09 0.12 0.06 0.00 0.00 0.00 0.00 47.33 47.60 1xye h GLY 24 CO 0.01 -0.12 0.54 -1.33 0.00 0.00 0.00 176.54 175.65 1xye h GLY 25 N -0.28 1.16 0.86 4.60 0.00 -1.28 -2.51 103.07 105.61 1xye h GLY 25 Ca -0.01 -0.38 -0.04 0.00 0.00 0.00 0.00 47.33 46.90 1xye h GLY 25 CO 0.01 0.29 0.02 0.83 0.00 0.00 0.00 176.54 177.69 1xye h GLU 26 N 0.94 0.44 -0.31 4.80 4.39 -1.06 -1.95 114.58 121.83 1xye h GLU 26 Ca 0.35 -0.13 -0.11 0.00 0.34 0.00 0.00 59.36 59.80 1xye h GLU 26 Cb 0.17 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 28.77 1xye h GLU 26 CO -0.12 0.59 -0.25 0.00 -1.16 0.00 0.00 179.01 178.07 1xye h ALA 27 N 0.83 0.45 -0.45 3.43 0.00 -1.23 -1.25 119.26 121.04 1xye h ALA 27 Ca 0.07 -0.39 -0.12 0.00 0.00 0.00 0.00 54.91 54.48 1xye h ALA 27 Cb 0.38 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1xye h ALA 27 CO 0.01 0.44 -0.21 1.25 0.00 0.00 0.00 179.25 180.74 1xye h LEU 28 N 0.48 0.91 0.31 0.00 5.85 -1.52 -2.07 115.31 119.26 1xye h LEU 28 Ca 0.06 -0.33 0.00 0.00 0.84 0.00 0.00 57.88 58.44 1xye h LEU 28 Cb 0.81 -0.25 -0.02 0.00 0.37 0.00 0.00 40.66 41.57 1xye h LEU 28 CO 0.07 1.09 -0.31 1.23 -0.34 0.00 0.00 178.44 180.18 1xye h GLY 29 N 0.93 -0.70 0.97 3.75 0.00 -1.19 -2.76 103.07 104.07 1xye h GLY 29 Ca 0.11 0.35 0.03 0.00 0.00 0.00 0.00 47.33 47.82 1xye h GLY 29 CO 0.06 -0.27 0.63 3.21 0.00 0.00 0.00 176.54 180.17 1xye h ARG 30 N -0.64 1.19 -0.64 4.80 3.08 -1.23 -0.24 114.38 120.70 1xye h ARG 30 Ca -0.01 -0.07 0.10 0.00 0.07 0.00 0.00 59.98 60.07 1xye h ARG 30 Cb 0.59 -0.27 -0.08 0.00 0.08 0.00 0.00 29.97 30.29 1xye h ARG 30 CO -0.06 0.79 0.24 1.25 -1.07 0.00 0.00 179.97 181.12 1xye h LEU 31 N 1.23 0.22 -0.32 3.04 5.85 -1.22 0.32 115.31 124.43 1xye h LEU 31 Ca 0.37 0.09 -0.19 0.00 0.84 0.00 0.00 57.88 58.99 1xye h LEU 31 Cb -0.04 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.05 1xye h LEU 31 CO -0.11 0.12 -0.85 -0.07 -0.34 0.00 0.00 178.44 177.20 1xye h LEU 32 N 0.41 0.21 0.01 2.25 3.38 -0.93 -1.64 115.31 119.01 1xye h LEU 32 Ca 0.33 -0.17 -0.16 0.00 0.09 0.00 0.00 57.88 57.97 1xye h LEU 32 Cb 0.43 -0.07 0.01 0.00 0.09 0.00 0.00 40.66 41.13 1xye h LEU 32 CO -0.33 0.97 -0.64 0.58 0.09 0.00 0.00 178.44 179.10 1xye h VAL 33 N 0.09 1.43 -0.02 1.22 2.07 -0.65 -3.27 116.25 117.12 1xye h VAL 33 Ca -0.04 -2.13 -0.17 0.00 0.82 0.00 0.00 66.70 65.19 1xye h VAL 33 Cb 1.47 2.64 -0.01 0.00 -1.52 0.00 0.00 31.29 33.87 1xye h VAL 33 CO 0.13 0.62 -0.75 0.58 0.02 0.00 0.00 177.57 178.17 1xye h VAL 34 N -0.11 1.47 -2.16 2.57 2.07 -0.41 -3.35 116.25 116.32 1xye h VAL 34 Ca -0.08 -2.37 -0.57 0.00 0.82 0.00 0.00 66.70 64.49 1xye h VAL 34 Cb 1.36 2.28 -0.41 0.00 -1.52 0.00 0.00 31.29 33.00 1xye h VAL 34 CO 0.13 0.69 -0.78 -1.22 0.02 0.00 0.00 177.57 176.41 1xye n TYR 35 N -3.73 2.61 0.10 1.57 4.01 -0.62 -4.96 117.16 116.14 1xye n TYR 35 Ca -0.02 -3.96 0.20 0.00 -0.16 0.00 0.00 57.90 53.96 1xye n TYR 35 Cb 0.72 -0.48 0.72 0.00 -0.31 0.00 0.00 39.34 39.99 1xye n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 1xye h PRO 36 N 3.60 0.00 0.00 -0.72 0.11 -1.71 0.19 132.00 133.48 1xye h PRO 36 Ca 0.14 0.00 -0.00 0.00 0.11 0.00 0.00 66.00 66.25 1xye h PRO 36 Cb 0.69 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.80 1xye h PRO 36 CO 0.72 0.00 -0.01 0.11 -0.21 0.00 0.00 178.00 178.61 1xye h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.92 -2.10 115.95 112.67 1xye h TRP 37 Ca 0.19 0.00 0.00 0.00 0.09 0.00 0.00 58.89 59.17 1xye h TRP 37 Cb 1.19 0.00 0.00 0.00 0.08 0.00 0.00 29.16 30.43 1xye h TRP 37 CO 0.00 0.01 0.01 0.25 0.09 0.00 0.00 178.44 178.80 1xye n THR 38 N -4.43 1.87 0.35 0.12 -2.24 0.67 -2.20 114.28 108.43 1xye n THR 38 Ca -0.03 0.52 0.11 0.00 -2.27 0.00 0.00 64.05 62.38 1xye n THR 38 Cb 0.10 -1.52 0.47 0.00 -2.10 0.00 0.00 70.33 67.28 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 -1.57 0.16 0.17 -0.78 6.02 -0.79 -3.42 117.38 117.16 1xye n GLN 39 Ca -0.00 0.45 0.11 0.00 -0.01 0.00 0.00 57.00 57.55 1xye n GLN 39 Cb 0.01 -1.84 0.60 0.00 1.02 0.00 0.00 30.24 30.03 1xye n GLN 39 CO 0.00 0.00 0.00 2.89 -1.01 0.00 0.00 177.06 178.94 1xye n ARG 40 N -2.14 0.14 0.00 -1.09 1.85 -0.93 -1.41 116.66 113.08 1xye n ARG 40 Ca 0.02 0.64 0.11 0.00 -1.00 0.00 0.00 57.85 57.62 1xye n ARG 40 Cb 0.18 -1.97 0.10 0.00 -1.05 0.00 0.00 32.46 29.72 1xye n ARG 40 CO 0.00 0.00 0.00 1.19 -0.01 0.00 0.00 177.63 178.81 1xye n PHE 41 N -2.27 0.04 -2.30 2.89 3.72 -1.22 -4.49 117.46 113.84 1xye n PHE 41 Ca -0.01 0.01 -0.20 0.00 -0.05 0.00 0.00 57.45 57.19 1xye n PHE 41 Cb 0.04 -0.20 0.02 0.00 -0.94 0.00 0.00 39.48 38.39 1xye n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1xye n PHE 42 N -1.57 2.60 0.32 1.38 3.72 -0.50 -4.82 117.46 118.58 1xye n PHE 42 Ca 0.04 -2.48 0.16 0.00 -0.05 0.00 0.00 57.45 55.12 1xye n PHE 42 Cb 0.35 -0.26 0.63 0.00 -0.94 0.00 0.00 39.48 39.26 1xye n PHE 42 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 176.76 177.76 1xye h GLU 43 N 2.40 0.00 -0.06 -1.08 4.11 -1.79 -2.06 114.58 116.10 1xye h GLU 43 Ca 0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.68 1xye h GLU 43 Cb 1.32 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.57 1xye h GLU 43 CO 0.68 0.00 0.00 -1.13 0.07 0.00 0.00 179.01 178.63 1xye n SER 44 N -2.81 0.86 -0.57 3.06 3.41 -1.26 -3.78 113.62 112.53 1xye n SER 44 Ca 0.01 -1.46 0.11 0.00 -0.26 0.00 0.00 58.87 57.27 1xye n SER 44 Cb 0.28 -0.04 0.38 0.00 -0.26 0.00 0.00 64.21 64.58 1xye n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1xye n PHE 45 N -0.26 0.19 -3.18 7.33 3.01 -0.78 -5.04 117.46 118.74 1xye n PHE 45 Ca 0.17 -0.10 0.00 0.00 1.01 0.00 0.00 57.45 58.54 1xye n PHE 45 Cb 0.22 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 39.69 1xye n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1xye n GLY 46 N 1.15 0.37 3.65 1.37 0.00 -1.25 -4.85 105.19 105.63 1xye n GLY 46 Ca 0.17 -0.94 -0.43 0.00 0.00 0.00 0.00 46.02 44.81 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 6.88 -0.07 1.61 2.15 -1.26 -4.86 116.67 117.12 1xye s ASP 47 Ca 0.00 1.54 0.16 0.00 0.43 0.00 0.00 52.55 54.68 1xye s ASP 47 Cb 0.00 -2.54 0.33 0.00 -0.30 0.00 0.00 42.92 40.41 1xye s ASP 47 CO 0.00 -0.84 1.15 0.18 -0.17 0.00 0.00 175.17 175.48 1xye n LEU 48 N 6.88 1.42 0.12 -1.34 4.77 -1.26 -4.25 117.00 123.33 1xye n LEU 48 Ca 0.14 -2.44 -0.00 0.00 -0.03 0.00 0.00 56.01 53.68 1xye n LEU 48 Cb 0.45 -0.19 0.00 0.00 -2.33 0.00 0.00 43.42 41.36 1xye n LEU 48 CO 0.58 0.72 0.38 0.77 -1.33 0.00 0.00 177.39 178.51 1xye h SER 49 N 0.70 0.00 -3.73 -1.43 4.64 -1.91 -3.44 113.55 108.37 1xye h SER 49 Ca -0.10 0.00 -0.40 0.00 -0.47 0.00 0.00 61.79 60.82 1xye h SER 49 Cb 1.47 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.41 1xye h SER 49 CO 0.04 0.65 -0.65 0.42 -0.87 0.00 0.00 176.83 176.42 1xye s THR 50 N -2.94 1.09 0.13 2.95 -4.23 -1.26 -5.03 115.64 106.35 1xye s THR 50 Ca 0.03 -2.04 -0.19 0.00 -1.18 0.00 0.00 61.69 58.31 1xye s THR 50 Cb 0.09 -2.43 -0.01 0.00 1.34 0.00 0.00 72.50 71.49 1xye s THR 50 CO 0.76 -0.26 1.71 -0.65 -0.54 0.00 0.00 174.62 175.64 1xye h PRO 51 N 2.40 0.03 -0.53 3.99 0.11 -1.99 -1.61 132.00 134.41 1xye h PRO 51 Ca -0.39 -0.00 -0.00 0.00 0.11 0.00 0.00 66.00 65.72 1xye h PRO 51 Cb 1.23 -0.01 -0.03 0.00 0.11 0.00 0.00 31.00 32.30 1xye h PRO 51 CO 0.65 0.02 0.31 -0.44 -0.21 0.00 0.00 178.00 178.33 1xye h ASP 52 N 0.03 0.63 -0.82 -2.05 3.32 -1.97 0.11 116.42 115.66 1xye h ASP 52 Ca 0.11 -0.03 0.02 0.00 0.02 0.00 0.00 57.03 57.15 1xye h ASP 52 Cb 0.16 -0.16 -0.05 0.00 0.22 0.00 0.00 39.33 39.51 1xye h ASP 52 CO -0.22 0.49 0.54 0.00 -1.72 0.00 0.00 179.24 178.33 1xye h ALA 53 N 1.62 1.06 0.18 3.45 0.00 -1.68 -0.83 119.26 123.06 1xye h ALA 53 Ca 0.19 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1xye h ALA 53 Cb -0.02 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.47 1xye h ALA 53 CO -0.03 0.40 -0.09 0.28 0.00 0.00 0.00 179.25 179.81 1xye h VAL 54 N 1.07 0.86 0.00 0.00 2.07 -0.46 -2.23 116.25 117.56 1xye h VAL 54 Ca 0.31 -1.01 -0.03 0.00 0.82 0.00 0.00 66.70 66.79 1xye h VAL 54 Cb -0.06 1.39 -0.00 0.00 -1.52 0.00 0.00 31.29 31.09 1xye h VAL 54 CO -0.09 0.20 -0.15 0.24 0.02 0.00 0.00 177.57 177.79 1xye h MET 55 N -0.81 0.00 0.00 1.57 2.07 -0.81 -2.69 114.93 114.26 1xye h MET 55 Ca -0.03 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.60 1xye h MET 55 Cb 0.52 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.25 1xye h MET 55 CO 0.04 0.15 -1.09 0.41 1.07 0.00 0.00 176.91 177.49 1xye n GLY 56 N -0.87 -1.15 3.68 8.32 0.00 -0.32 -4.87 105.19 109.98 1xye n GLY 56 Ca -0.02 -0.45 -0.53 0.00 0.00 0.00 0.00 46.02 45.02 1xye n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1xye n ASN 57 N -1.88 2.85 0.06 1.61 2.85 -0.84 -4.89 115.26 115.03 1xye n ASN 57 Ca 0.02 0.97 0.02 0.00 -0.11 0.00 0.00 54.58 55.47 1xye n ASN 57 Cb 0.42 -1.25 0.36 0.00 1.24 0.00 0.00 39.78 40.55 1xye n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1xye h PRO 58 N 8.63 0.37 -0.25 1.20 0.13 -1.90 -1.48 132.00 138.70 1xye h PRO 58 Ca -0.46 -0.08 -0.14 0.00 -0.87 0.00 0.00 66.00 64.46 1xye h PRO 58 Cb 1.30 -0.06 -0.01 0.00 0.13 0.00 0.00 31.00 32.36 1xye h PRO 58 CO 0.96 0.44 -0.41 0.87 -0.23 0.00 0.00 178.00 179.63 1xye h LYS 59 N 0.36 0.59 -0.23 0.86 1.57 -1.90 0.24 116.57 118.06 1xye h LYS 59 Ca 0.08 -0.31 -0.02 0.00 -1.87 0.00 0.00 60.65 58.53 1xye h LYS 59 Cb 0.32 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.63 1xye h LYS 59 CO 0.01 0.90 0.07 0.28 -0.57 0.00 0.00 179.45 180.14 1xye h VAL 60 N 0.49 1.20 -0.23 0.50 2.07 -1.72 -1.31 116.25 117.24 1xye h VAL 60 Ca 0.04 -0.63 -0.00 0.00 0.82 0.00 0.00 66.70 66.93 1xye h VAL 60 Cb 0.92 1.17 -0.01 0.00 -1.52 0.00 0.00 31.29 31.85 1xye h VAL 60 CO 0.08 0.20 0.14 0.11 0.02 0.00 0.00 177.57 178.12 1xye h LYS 61 N 0.21 0.32 -0.86 1.57 1.57 -1.13 0.37 116.57 118.62 1xye h LYS 61 Ca 0.07 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.79 1xye h LYS 61 Cb 0.25 -0.07 -0.04 0.00 0.08 0.00 0.00 32.23 32.45 1xye h LYS 61 CO -0.00 0.26 0.41 0.00 -0.57 0.00 0.00 179.45 179.55 1xye h ALA 62 N 1.04 1.11 -0.51 3.86 0.00 -0.91 -2.28 119.26 121.56 1xye h ALA 62 Ca 0.08 -0.16 -0.12 0.00 0.00 0.00 0.00 54.91 54.71 1xye h ALA 62 Cb 0.03 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 1xye h ALA 62 CO -0.02 0.67 -0.15 1.25 0.00 0.00 0.00 179.25 181.01 1xye h HIS 63 N 1.22 1.12 -0.79 0.00 -0.00 -0.93 -2.58 115.15 113.19 1xye h HIS 63 Ca 0.29 -0.25 0.10 0.00 -0.00 0.00 0.00 60.37 60.52 1xye h HIS 63 Cb 0.12 -0.27 -0.07 0.00 -0.00 0.00 0.00 27.41 27.18 1xye h HIS 63 CO 0.02 1.06 0.44 0.78 -0.00 0.00 0.00 177.93 180.22 1xye h GLY 64 N 0.92 1.22 1.04 5.26 0.00 -0.43 0.31 103.07 111.39 1xye h GLY 64 Ca 0.13 -0.28 -0.06 0.00 0.00 0.00 0.00 47.33 47.11 1xye h GLY 64 CO 0.05 0.10 0.18 1.70 0.00 0.00 0.00 176.54 178.57 1xye h LYS 65 N 0.73 1.05 -0.40 4.80 3.64 -1.36 0.38 116.57 125.40 1xye h LYS 65 Ca 0.39 -0.25 -0.03 0.00 -1.27 0.00 0.00 60.65 59.49 1xye h LYS 65 Cb 0.38 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 32.04 1xye h LYS 65 CO -0.26 0.93 0.14 -0.22 -2.27 0.00 0.00 179.45 177.77 1xye h LYS 66 N 0.98 0.61 -0.51 1.90 3.64 -0.85 0.11 116.57 122.45 1xye h LYS 66 Ca 0.21 -0.12 -0.05 0.00 -1.27 0.00 0.00 60.65 59.42 1xye h LYS 66 Cb 0.34 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.05 1xye h LYS 66 CO -0.00 0.60 0.13 0.28 -2.27 0.00 0.00 179.45 178.19 1xye h VAL 67 N 0.50 1.24 0.00 2.00 2.07 -0.19 -2.95 116.25 118.92 1xye h VAL 67 Ca 0.13 -0.84 -0.12 0.00 0.82 0.00 0.00 66.70 66.69 1xye h VAL 67 Cb 0.23 0.81 -0.02 0.00 -1.52 0.00 0.00 31.29 30.79 1xye h VAL 67 CO -0.01 0.31 -0.55 -0.07 0.02 0.00 0.00 177.57 177.27 1xye h LEU 68 N 0.71 0.00 -0.63 2.57 3.38 -0.78 -2.52 115.31 118.04 1xye h LEU 68 Ca 0.16 0.00 0.03 0.00 0.09 0.00 0.00 57.88 58.16 1xye h LEU 68 Cb 0.32 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.03 1xye h LEU 68 CO 0.00 0.55 0.38 1.23 0.09 0.00 0.00 178.44 180.69 1xye h GLY 69 N 2.91 0.90 1.65 0.83 0.00 -0.62 0.24 103.07 108.98 1xye h GLY 69 Ca -0.01 -0.29 -0.16 0.00 0.00 0.00 0.00 47.33 46.87 1xye h GLY 69 CO 0.07 0.24 -0.65 0.00 0.00 0.00 0.00 176.54 176.20 1xye h ALA 70 N 1.28 0.71 -0.06 3.60 0.00 -1.42 -1.92 119.26 121.44 1xye h ALA 70 Ca 0.25 -0.57 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1xye h ALA 70 Cb 0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1xye h ALA 70 CO -0.11 0.74 0.02 0.35 0.00 0.00 0.00 179.25 180.26 1xye h PHE 71 N 0.26 0.05 -0.68 0.00 3.04 -1.13 -1.75 116.94 116.72 1xye h PHE 71 Ca -0.01 0.00 0.12 0.00 3.98 0.00 0.00 57.97 62.06 1xye h PHE 71 Cb 1.19 -0.01 -0.08 0.00 2.56 0.00 0.00 35.95 39.61 1xye h PHE 71 CO 0.03 0.03 0.25 1.03 -2.02 0.00 0.00 178.31 177.63 1xye h SER 72 N 0.06 0.23 -0.19 0.41 0.87 -0.89 -0.27 113.55 113.77 1xye h SER 72 Ca 0.03 0.10 -0.04 0.00 -1.23 0.00 0.00 61.79 60.64 1xye h SER 72 Cb 0.01 0.08 -0.02 0.00 -0.44 0.00 0.00 62.40 62.03 1xye h SER 72 CO -0.02 0.11 0.01 0.44 -0.53 0.00 0.00 176.83 176.84 1xye h ASP 73 N 0.41 0.41 0.71 6.23 5.19 -0.82 -0.33 116.42 128.22 1xye h ASP 73 Ca 0.36 -0.06 -0.00 0.00 -0.62 0.00 0.00 57.03 56.70 1xye h ASP 73 Cb 0.50 -0.11 -0.00 0.00 0.18 0.00 0.00 39.33 39.90 1xye h ASP 73 CO -0.36 0.46 -0.02 1.23 -3.12 0.00 0.00 179.24 177.43 1xye h GLY 74 N 0.74 0.00 2.00 2.75 0.00 -0.18 -2.63 103.07 105.74 1xye h GLY 74 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.43 1xye h GLY 74 CO 0.01 0.00 0.00 1.04 0.00 0.00 0.00 176.54 177.59 1xye n LEU 75 N -3.15 0.66 -0.22 3.11 4.77 -0.13 -1.44 117.00 120.59 1xye n LEU 75 Ca -0.01 0.61 0.12 0.00 -0.03 0.00 0.00 56.01 56.71 1xye n LEU 75 Cb 0.25 -0.46 0.25 0.00 -2.33 0.00 0.00 43.42 41.13 1xye n LEU 75 CO 0.26 -0.36 0.51 0.00 -1.33 0.00 0.00 177.39 176.47 1xye n ALA 76 N -1.75 3.37 -2.49 -1.18 0.00 -0.99 -4.34 120.51 113.14 1xye n ALA 76 Ca 0.04 -0.45 -0.17 0.00 0.00 0.00 0.00 53.44 52.86 1xye n ALA 76 Cb 0.31 -1.05 0.02 0.00 0.00 0.00 0.00 19.45 18.74 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 -0.77 2.29 0.25 0.00 8.25 -0.52 -4.94 115.22 119.79 1xye n HIS 77 Ca 0.10 -2.65 0.17 0.00 -0.26 0.00 0.00 57.72 55.08 1xye n HIS 77 Cb 0.36 -0.24 0.92 0.00 1.12 0.00 0.00 29.99 32.15 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 2.60 0.00 0.00 2.41 3.38 -1.74 0.58 115.31 122.54 1xye h LEU 78 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1xye h LEU 78 Cb 1.19 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.94 1xye h LEU 78 CO 0.62 0.00 -0.48 0.47 0.09 0.00 0.00 178.44 179.14 1xye n ASP 79 N -2.68 0.48 -3.02 -0.43 8.00 -1.26 -4.00 116.55 113.64 1xye n ASP 79 Ca -0.02 -0.16 -0.15 0.00 0.71 0.00 0.00 54.79 55.17 1xye n ASP 79 Cb 0.05 0.19 -0.00 0.00 -0.02 0.00 0.00 41.12 41.34 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 -1.55 0.64 -0.09 -2.24 5.15 0.19 -4.86 115.26 112.49 1xye n ASN 80 Ca 0.05 -2.98 -0.10 0.00 -0.60 0.00 0.00 54.58 50.95 1xye n ASN 80 Cb 0.34 -0.35 -0.03 0.00 -0.53 0.00 0.00 39.78 39.21 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 2.97 0.42 -0.28 1.20 3.38 -1.77 0.04 115.31 121.27 1xye h LEU 81 Ca 0.03 -0.19 0.03 0.00 0.09 0.00 0.00 57.88 57.83 1xye h LEU 81 Cb 1.04 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.65 1xye h LEU 81 CO 0.46 0.50 0.11 0.11 0.09 0.00 0.00 178.44 179.70 1xye h LYS 82 N 0.31 0.23 -0.39 1.13 1.57 -1.91 -0.59 116.57 116.92 1xye h LYS 82 Ca 0.09 -0.01 -0.07 0.00 -1.87 0.00 0.00 60.65 58.79 1xye h LYS 82 Cb 0.22 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.47 1xye h LYS 82 CO -0.00 0.15 -0.03 0.78 -0.57 0.00 0.00 179.45 179.78 1xye h GLY 83 N 0.24 0.77 0.93 3.86 0.00 -1.93 -2.58 103.07 104.36 1xye h GLY 83 Ca 0.12 -0.59 0.06 0.00 0.00 0.00 0.00 47.33 46.93 1xye h GLY 83 CO -0.12 0.54 0.55 -0.84 0.00 0.00 0.00 176.54 176.67 1xye h THR 84 N 0.54 1.05 -0.58 4.70 2.02 -0.38 -2.92 112.91 117.33 1xye h THR 84 Ca 0.11 -0.32 0.00 0.00 0.77 0.00 0.00 66.41 66.97 1xye h THR 84 Cb 0.52 0.04 0.00 0.00 -1.74 0.00 0.00 68.15 66.97 1xye h THR 84 CO 0.03 0.17 0.00 0.49 0.37 0.00 0.00 175.52 176.57 1xye n PHE 85 N -4.48 0.77 -0.30 3.16 3.72 -0.28 -4.68 117.46 115.36 1xye n PHE 85 Ca 0.12 -0.43 -0.04 0.00 -0.05 0.00 0.00 57.45 57.05 1xye n PHE 85 Cb 0.21 -0.00 0.07 0.00 -0.94 0.00 0.00 39.48 38.82 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 3.93 1.05 -0.17 4.37 0.00 -1.26 0.78 119.26 127.96 1xye h ALA 86 Ca 0.00 -0.10 -0.18 0.00 0.00 0.00 0.00 54.91 54.63 1xye h ALA 86 Cb 0.94 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 1xye h ALA 86 CO 0.00 0.53 -0.63 1.79 0.00 0.00 0.00 179.25 180.94 1xye h THR 87 N 1.14 1.32 -0.95 0.00 1.35 -1.83 -2.63 112.91 111.30 1xye h THR 87 Ca 0.29 -1.89 0.00 0.00 -0.55 0.00 0.00 66.41 64.27 1xye h THR 87 Cb -0.03 1.86 -0.05 0.00 -1.73 0.00 0.00 68.15 68.20 1xye h THR 87 CO -0.05 0.59 0.60 -0.07 -0.25 0.00 0.00 175.52 176.33 1xye h LEU 88 N 0.46 1.12 -0.18 3.87 4.07 -1.76 -2.25 115.31 120.64 1xye h LEU 88 Ca -0.01 -0.05 0.04 0.00 0.08 0.00 0.00 57.88 57.93 1xye h LEU 88 Cb 1.20 -0.28 -0.03 0.00 1.08 0.00 0.00 40.66 42.63 1xye h LEU 88 CO 0.12 0.84 -0.04 -1.28 -1.08 0.00 0.00 178.44 177.00 1xye h SER 89 N 1.30 -0.16 -0.69 -0.43 0.87 -0.79 -0.48 113.55 113.17 1xye h SER 89 Ca 0.34 0.05 0.03 0.00 -1.23 0.00 0.00 61.79 60.99 1xye h SER 89 Cb -0.10 0.11 -0.04 0.00 -0.44 0.00 0.00 62.40 61.93 1xye h SER 89 CO -0.07 -0.06 0.43 -0.33 -0.53 0.00 0.00 176.83 176.28 1xye h GLU 90 N 0.00 0.83 0.04 2.24 5.08 -1.30 -2.20 114.58 119.28 1xye h GLU 90 Ca 0.09 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1xye h GLU 90 Cb 0.13 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.19 1xye h GLU 90 CO -0.18 0.55 -0.02 1.25 -1.00 0.00 0.00 179.01 179.60 1xye h LEU 91 N 0.85 -0.05 -1.60 1.33 5.85 -1.02 0.15 115.31 120.83 1xye h LEU 91 Ca 0.28 -0.09 -0.04 0.00 0.84 0.00 0.00 57.88 58.86 1xye h LEU 91 Cb 0.01 0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.04 1xye h LEU 91 CO -0.10 0.06 -0.20 0.45 -0.34 0.00 0.00 178.44 178.30 1xye h HIS 92 N -0.15 0.00 0.12 1.25 3.86 -0.94 0.41 115.15 119.69 1xye h HIS 92 Ca -0.01 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.20 1xye h HIS 92 Cb 0.14 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.61 1xye h HIS 92 CO -0.04 0.20 -0.06 0.00 0.86 0.00 0.00 177.93 178.89 1xye h ASP 94 N -0.84 0.00 0.00 0.00 3.32 -0.65 -3.13 116.42 115.12 1xye h ASP 94 Ca -0.02 0.00 -0.44 0.00 0.02 0.00 0.00 57.03 56.59 1xye h ASP 94 Cb 0.12 0.00 -0.07 0.00 0.22 0.00 0.00 39.33 39.60 1xye h ASP 94 CO 0.03 0.73 -2.48 0.29 -1.72 0.00 0.00 179.24 176.08 1xye n LYS 95 N -3.20 0.57 0.02 3.56 4.01 0.07 -4.75 118.16 118.44 1xye n LYS 95 Ca -0.02 0.24 -0.07 0.00 -0.51 0.00 0.00 58.31 57.95 1xye n LYS 95 Cb 0.85 -1.45 -0.12 0.00 -0.51 0.00 0.00 35.03 33.79 1xye n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.11 0.00 0.00 177.40 176.22 1xye h LEU 96 N -0.86 0.00 0.06 -0.35 3.38 -1.52 -3.49 115.31 112.54 1xye h LEU 96 Ca -0.67 0.00 -0.26 0.00 0.09 0.00 0.00 57.88 57.05 1xye h LEU 96 Cb 1.62 0.00 0.05 0.00 0.09 0.00 0.00 40.66 42.42 1xye h LEU 96 CO -0.38 0.96 -0.40 1.41 0.09 0.00 0.00 178.44 180.13 1xye n HIS 97 N -3.16 -1.42 -2.92 1.13 8.25 -0.43 -4.98 115.22 111.68 1xye n HIS 97 Ca -0.10 0.42 -0.41 0.00 -0.26 0.00 0.00 57.72 57.37 1xye n HIS 97 Cb 0.99 -3.33 -0.04 0.00 1.12 0.00 0.00 29.99 28.72 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 -3.02 4.87 0.09 1.59 1.01 -0.63 -5.01 120.40 119.30 1xye s VAL 98 Ca 0.24 1.52 -0.31 0.00 0.00 0.00 0.00 61.98 63.44 1xye s VAL 98 Cb -0.11 -4.09 -0.10 0.00 0.00 0.00 0.00 36.38 32.08 1xye s VAL 98 CO 0.30 -0.03 1.85 -0.62 0.00 0.00 0.00 175.10 176.59 1xye s ASP 99 N 1.31 6.46 0.64 3.32 -1.08 -1.26 -4.74 116.67 121.32 1xye s ASP 99 Ca 0.34 2.69 0.26 0.00 -0.52 0.00 0.00 52.55 55.32 1xye s ASP 99 Cb -0.16 -2.55 1.38 0.00 -1.46 0.00 0.00 42.92 40.13 1xye s ASP 99 CO 0.08 -1.01 1.79 -0.65 0.52 0.00 0.00 175.17 175.91 1xye h PRO 100 N 9.20 0.00 0.00 4.34 0.11 -1.97 0.70 132.00 144.38 1xye h PRO 100 Ca -0.46 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.63 1xye h PRO 100 Cb 1.22 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 1xye h PRO 100 CO 0.94 0.00 -0.09 1.49 -0.21 0.00 0.00 178.00 180.14 1xye h GLU 101 N 0.00 0.00 -0.33 1.05 4.57 -1.98 0.14 114.58 118.03 1xye h GLU 101 Ca 0.07 0.00 0.08 0.00 -1.18 0.00 0.00 59.36 58.33 1xye h GLU 101 Cb 1.03 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.60 1xye h GLU 101 CO -0.00 0.09 0.23 -0.91 -1.18 0.00 0.00 179.01 177.24 1xye h ASN 102 N 0.00 0.06 0.69 1.04 4.21 -1.22 -0.91 115.58 119.44 1xye h ASN 102 Ca -0.00 0.00 -0.11 0.00 1.21 0.00 0.00 56.30 57.40 1xye h ASN 102 Cb 0.16 -0.01 -0.02 0.00 -1.12 0.00 0.00 38.32 37.33 1xye h ASN 102 CO 0.01 0.04 -0.54 -0.26 -1.29 0.00 0.00 177.43 175.39 1xye h PHE 103 N 0.07 0.00 -0.09 1.19 0.04 -0.91 -1.39 116.94 115.85 1xye h PHE 103 Ca 0.15 0.00 -0.23 0.00 2.80 0.00 0.00 57.97 60.69 1xye h PHE 103 Cb 0.53 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.69 1xye h PHE 103 CO -0.00 0.54 -0.86 0.00 -0.60 0.00 0.00 178.31 177.39 1xye h ARG 104 N 0.00 0.71 0.03 1.51 3.08 -1.15 -1.99 114.38 116.57 1xye h ARG 104 Ca -0.01 -0.64 -0.00 0.00 0.07 0.00 0.00 59.98 59.40 1xye h ARG 104 Cb 1.03 0.15 0.00 0.00 0.08 0.00 0.00 29.97 31.23 1xye h ARG 104 CO 0.07 1.24 -0.01 -0.07 -1.07 0.00 0.00 179.97 180.13 1xye h LEU 105 N 0.46 -0.03 -1.11 3.04 3.38 -0.98 -1.20 115.31 118.87 1xye h LEU 105 Ca -0.07 -0.04 0.06 0.00 0.09 0.00 0.00 57.88 57.91 1xye h LEU 105 Cb 1.49 0.01 -0.06 0.00 0.09 0.00 0.00 40.66 42.19 1xye h LEU 105 CO 0.17 0.02 0.61 0.25 0.09 0.00 0.00 178.44 179.58 1xye h LEU 106 N -0.08 0.96 -0.39 1.67 5.85 -1.27 -2.21 115.31 119.83 1xye h LEU 106 Ca -0.00 0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.77 1xye h LEU 106 Cb 0.07 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 40.85 1xye h LEU 106 CO 0.01 0.63 0.12 1.23 -0.34 0.00 0.00 178.44 180.08 1xye h GLY 107 N 1.09 0.49 1.53 3.75 0.00 -0.45 0.88 103.07 110.36 1xye h GLY 107 Ca 0.39 -0.06 -0.09 0.00 0.00 0.00 0.00 47.33 47.57 1xye h GLY 107 CO -0.14 0.01 -0.21 3.43 0.00 0.00 0.00 176.54 179.62 1xye h ASN 108 N 0.27 0.54 -0.15 0.19 2.35 -0.82 -1.82 115.58 116.13 1xye h ASN 108 Ca 0.18 -0.17 -0.12 0.00 -0.55 0.00 0.00 56.30 55.63 1xye h ASN 108 Cb 0.18 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.39 1xye h ASN 108 CO -0.20 0.76 -0.31 0.58 -1.65 0.00 0.00 177.43 176.60 1xye h VAL 109 N 0.49 1.28 -0.49 2.81 2.07 -1.17 -2.58 116.25 118.65 1xye h VAL 109 Ca 0.08 -1.44 -0.05 0.00 0.82 0.00 0.00 66.70 66.11 1xye h VAL 109 Cb 0.64 1.39 -0.02 0.00 -1.52 0.00 0.00 31.29 31.77 1xye h VAL 109 CO 0.05 0.46 0.09 0.25 0.02 0.00 0.00 177.57 178.44 1xye h LEU 110 N 0.55 0.70 -0.47 2.57 5.85 0.01 -1.41 115.31 123.11 1xye h LEU 110 Ca 0.06 -0.13 -0.04 0.00 0.84 0.00 0.00 57.88 58.61 1xye h LEU 110 Cb 0.81 -0.18 -0.02 0.00 0.37 0.00 0.00 40.66 41.64 1xye h LEU 110 CO 0.07 0.71 0.13 0.58 -0.34 0.00 0.00 178.44 179.59 1xye h VAL 111 N 0.72 1.23 -0.99 1.05 2.07 -1.33 0.24 116.25 119.25 1xye h VAL 111 Ca 0.16 -0.79 0.01 0.00 0.82 0.00 0.00 66.70 66.89 1xye h VAL 111 Cb 0.31 0.85 -0.05 0.00 -1.52 0.00 0.00 31.29 30.88 1xye h VAL 111 CO 0.00 0.28 0.65 0.00 0.02 0.00 0.00 177.57 178.53 1xye h VAL 113 N 1.34 1.27 -0.38 0.00 2.07 -0.38 0.18 116.25 120.35 1xye h VAL 113 Ca 0.36 -1.14 -0.04 0.00 0.82 0.00 0.00 66.70 66.70 1xye h VAL 113 Cb -0.15 0.95 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 1xye h VAL 113 CO -0.08 0.40 0.07 -0.07 0.02 0.00 0.00 177.57 177.92 1xye h LEU 114 N 0.81 0.52 -0.24 2.57 3.38 -0.90 -0.69 115.31 120.76 1xye h LEU 114 Ca 0.14 -0.08 -0.21 0.00 0.09 0.00 0.00 57.88 57.83 1xye h LEU 114 Cb 0.57 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.18 1xye h LEU 114 CO 0.03 0.54 -0.89 0.00 0.09 0.00 0.00 178.44 178.21 1xye h ALA 115 N 1.53 0.46 -0.53 1.53 0.00 -0.99 -1.75 119.26 119.51 1xye h ALA 115 Ca 0.13 -0.71 -0.02 0.00 0.00 0.00 0.00 54.91 54.30 1xye h ALA 115 Cb 0.25 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1xye h ALA 115 CO 0.00 0.86 0.24 1.25 0.00 0.00 0.00 179.25 181.60 1xye h HIS 116 N 0.17 0.78 -0.07 0.00 -0.00 -0.05 -1.67 115.15 114.31 1xye h HIS 116 Ca -0.06 -0.05 -0.14 0.00 -0.00 0.00 0.00 60.37 60.13 1xye h HIS 116 Cb 1.52 -0.24 0.01 0.00 -0.00 0.00 0.00 27.41 28.70 1xye h HIS 116 CO 0.04 0.62 -0.50 0.45 -0.00 0.00 0.00 177.93 178.55 1xye h HIS 117 N 0.71 0.65 0.00 5.26 -0.00 -1.14 -3.37 115.15 117.26 1xye h HIS 117 Ca 0.18 -0.30 0.00 0.00 -0.00 0.00 0.00 60.37 60.25 1xye h HIS 117 Cb 0.15 -0.09 0.00 0.00 -0.00 0.00 0.00 27.41 27.46 1xye h HIS 117 CO -0.00 1.08 -0.84 1.19 -0.00 0.00 0.00 177.93 179.36 1xye n PHE 118 N -4.26 0.15 -0.84 2.45 3.72 -0.66 -5.04 117.46 112.99 1xye n PHE 118 Ca -0.09 0.04 0.00 0.00 -0.05 0.00 0.00 57.45 57.36 1xye n PHE 118 Cb 0.60 -0.32 0.00 0.00 -0.94 0.00 0.00 39.48 38.82 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 1.43 3.14 0.29 1.37 0.00 -0.63 -2.34 105.19 108.45 1xye n GLY 119 Ca 0.03 -0.13 0.11 0.00 0.00 0.00 0.00 46.02 46.03 1xye n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1xye h LYS 120 N 0.00 0.05 0.00 1.61 -0.00 -1.96 0.10 116.57 116.37 1xye h LYS 120 Ca 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.65 1xye h LYS 120 Cb 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 32.23 32.22 1xye h LYS 120 CO 0.00 0.03 0.05 1.49 -0.00 0.00 0.00 179.45 181.03 1xye h GLU 121 N 0.05 0.00 -4.22 0.07 4.81 -1.87 -3.18 114.58 110.23 1xye h GLU 121 Ca 0.08 0.00 -0.76 0.00 -0.13 0.00 0.00 59.36 58.55 1xye h GLU 121 Cb 0.25 0.00 -0.23 0.00 0.63 0.00 0.00 28.75 29.41 1xye h GLU 121 CO -0.01 0.00 0.80 0.12 -0.73 0.00 0.00 179.01 179.20 1xye s PHE 122 N -3.96 3.79 0.63 0.92 5.36 0.36 -4.95 117.98 120.12 1xye s PHE 122 Ca -0.04 -2.25 -0.11 0.00 -0.96 0.00 0.00 56.93 53.57 1xye s PHE 122 Cb 0.10 -4.07 -0.03 0.00 -0.34 0.00 0.00 43.02 38.68 1xye s PHE 122 CO 0.33 -1.19 1.03 0.95 -1.46 0.00 0.00 175.22 174.88 1xye s THR 123 N 0.45 4.57 0.20 0.12 -4.23 -1.21 -4.75 115.64 110.79 1xye s THR 123 Ca 0.34 0.86 -0.15 0.00 -1.18 0.00 0.00 61.69 61.56 1xye s THR 123 Cb -0.07 -3.77 0.21 0.00 1.34 0.00 0.00 72.50 70.21 1xye s THR 123 CO -0.05 -1.07 1.62 -0.65 -0.54 0.00 0.00 174.62 173.94 1xye h PRO 124 N -0.32 -0.03 -0.32 3.99 0.11 -1.94 0.24 132.00 133.73 1xye h PRO 124 Ca -0.44 0.00 0.01 0.00 0.11 0.00 0.00 66.00 65.68 1xye h PRO 124 Cb 1.19 0.01 -0.02 0.00 0.11 0.00 0.00 31.00 32.29 1xye h PRO 124 CO 0.61 -0.02 0.21 -1.35 -0.21 0.00 0.00 178.00 177.25 1xye h PRO 125 N -0.03 0.38 -0.05 1.05 0.11 -2.00 -1.56 132.00 129.91 1xye h PRO 125 Ca 0.29 -0.02 -0.23 0.00 0.11 0.00 0.00 66.00 66.14 1xye h PRO 125 Cb 0.46 -0.09 0.01 0.00 0.11 0.00 0.00 31.00 31.50 1xye h PRO 125 CO -0.63 0.25 -0.90 0.28 -0.21 0.00 0.00 178.00 176.79 1xye h VAL 126 N 0.39 1.33 -0.39 3.15 2.07 -1.03 -2.73 116.25 119.04 1xye h VAL 126 Ca 0.12 -2.21 0.02 0.00 0.82 0.00 0.00 66.70 65.45 1xye h VAL 126 Cb 0.01 2.24 -0.03 0.00 -1.52 0.00 0.00 31.29 32.00 1xye h VAL 126 CO -0.03 0.68 0.23 -0.61 0.02 0.00 0.00 177.57 177.86 1xye h GLN 127 N 0.37 0.45 -0.88 1.57 4.15 -0.19 -1.88 115.11 118.70 1xye h GLN 127 Ca -0.08 -0.03 0.05 0.00 0.77 0.00 0.00 58.65 59.37 1xye h GLN 127 Cb 1.53 -0.10 -0.05 0.00 0.21 0.00 0.00 27.48 29.06 1xye h GLN 127 CO 0.17 0.30 0.58 0.00 -1.93 0.00 0.00 178.83 177.94 1xye h ALA 128 N 1.18 1.51 -0.40 3.38 0.00 -1.21 0.35 119.26 124.07 1xye h ALA 128 Ca 0.16 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1xye h ALA 128 Cb 0.01 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 1xye h ALA 128 CO -0.08 0.37 0.03 0.00 0.00 0.00 0.00 179.25 179.58 1xye h ALA 129 N 1.51 0.54 0.00 0.00 0.00 -1.16 -2.66 119.26 117.49 1xye h ALA 129 Ca 0.37 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 1xye h ALA 129 Cb 0.15 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1xye h ALA 129 CO -0.13 0.29 -0.17 1.88 0.00 0.00 0.00 179.25 181.12 1xye h TYR 130 N 0.53 0.00 -0.36 0.00 0.05 -0.38 -2.22 116.97 114.59 1xye h TYR 130 Ca 0.12 0.00 -0.08 0.00 0.05 0.00 0.00 58.73 58.81 1xye h TYR 130 Cb 0.43 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.16 1xye h TYR 130 CO 0.03 0.17 -0.10 1.96 -1.05 0.00 0.00 178.16 179.17 1xye h GLN 131 N 0.00 0.71 -0.74 4.88 1.08 -0.02 -0.80 115.11 120.21 1xye h GLN 131 Ca -0.00 -0.28 -0.03 0.00 -1.45 0.00 0.00 58.65 56.90 1xye h GLN 131 Cb 0.31 -0.04 -0.03 0.00 -0.05 0.00 0.00 27.48 27.67 1xye h GLN 131 CO 0.02 0.87 0.36 0.87 -0.95 0.00 0.00 178.83 180.00 1xye h LYS 132 N 0.50 1.05 -0.05 1.46 1.57 -1.22 -1.92 116.57 117.96 1xye h LYS 132 Ca 0.09 -0.14 -0.01 0.00 -1.87 0.00 0.00 60.65 58.72 1xye h LYS 132 Cb 0.62 -0.19 -0.00 0.00 0.08 0.00 0.00 32.23 32.73 1xye h LYS 132 CO 0.04 0.80 -0.01 0.28 -0.57 0.00 0.00 179.45 180.00 1xye h VAL 133 N 1.04 1.27 0.00 0.50 2.07 -1.21 -2.34 116.25 117.58 1xye h VAL 133 Ca 0.26 -0.84 -0.07 0.00 0.82 0.00 0.00 66.70 66.86 1xye h VAL 133 Cb 0.10 1.73 -0.01 0.00 -1.52 0.00 0.00 31.29 31.59 1xye h VAL 133 CO -0.03 0.23 -0.36 -0.37 0.02 0.00 0.00 177.57 177.06 1xye h VAL 134 N -0.22 1.21 -0.44 2.57 -1.51 -0.99 -1.20 116.25 115.67 1xye h VAL 134 Ca 0.01 -1.24 -0.13 0.00 -1.23 0.00 0.00 66.70 64.11 1xye h VAL 134 Cb 0.37 1.68 -0.01 0.00 -2.13 0.00 0.00 31.29 31.19 1xye h VAL 134 CO 0.00 0.35 -0.25 0.00 -1.23 0.00 0.00 177.57 176.45 1xye h ALA 135 N 1.64 0.62 -0.46 5.19 0.00 -1.33 -1.49 119.26 123.43 1xye h ALA 135 Ca -0.00 -0.40 -0.11 0.00 0.00 0.00 0.00 54.91 54.40 1xye h ALA 135 Cb 0.65 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1xye h ALA 135 CO 0.05 0.62 -0.14 0.78 0.00 0.00 0.00 179.25 180.56 1xye h GLY 136 N 0.77 0.93 0.95 0.00 0.00 -0.98 -0.12 103.07 104.63 1xye h GLY 136 Ca 0.09 -0.74 -0.02 0.00 0.00 0.00 0.00 47.33 46.66 1xye h GLY 136 CO 0.07 0.68 0.19 -2.08 0.00 0.00 0.00 176.54 175.40 1xye h VAL 137 N 0.77 1.19 -0.89 4.60 2.07 -1.12 -0.66 116.25 122.21 1xye h VAL 137 Ca 0.12 -0.57 -0.01 0.00 0.82 0.00 0.00 66.70 67.06 1xye h VAL 137 Cb 0.65 0.77 -0.04 0.00 -1.52 0.00 0.00 31.29 31.15 1xye h VAL 137 CO 0.05 0.21 0.52 0.00 0.02 0.00 0.00 177.57 178.37 1xye h ALA 138 N 1.03 1.14 -0.32 1.67 0.00 -0.90 -0.40 119.26 121.47 1xye h ALA 138 Ca 0.15 -0.11 -0.11 0.00 0.00 0.00 0.00 54.91 54.83 1xye h ALA 138 Cb 0.16 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1xye h ALA 138 CO -0.01 0.62 -0.23 -0.91 0.00 0.00 0.00 179.25 178.71 1xye h ASN 139 N 1.23 0.77 -0.80 0.00 2.35 -0.83 -2.43 115.58 115.88 1xye h ASN 139 Ca 0.32 -0.44 -0.00 0.00 -0.55 0.00 0.00 56.30 55.62 1xye h ASN 139 Cb -0.02 -0.21 -0.04 0.00 0.05 0.00 0.00 38.32 38.10 1xye h ASN 139 CO -0.06 1.04 0.49 0.00 -1.65 0.00 0.00 177.43 177.26 1xye h ALA 140 N 0.75 1.35 0.00 -0.83 0.00 -0.87 -2.40 119.26 117.27 1xye h ALA 140 Ca 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1xye h ALA 140 Cb 0.79 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1xye h ALA 140 CO 0.06 0.56 0.00 -0.07 0.00 0.00 0.00 179.25 179.81 1xye h LEU 141 N 1.10 0.00 -0.31 0.00 3.38 -0.81 -2.98 115.31 115.68 1xye h LEU 141 Ca 0.29 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.26 1xye h LEU 141 Cb -0.06 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.69 1xye h LEU 141 CO -0.06 0.00 -0.49 0.00 0.09 0.00 0.00 178.44 177.98 1xye n ALA 142 N -2.05 3.58 0.19 1.53 0.00 -0.94 -4.39 120.51 118.43 1xye n ALA 142 Ca 0.02 -0.45 0.06 0.00 0.00 0.00 0.00 53.44 53.07 1xye n ALA 142 Cb 0.35 -1.02 0.34 0.00 0.00 0.00 0.00 19.45 19.12 1xye n ALA 142 CO 0.00 0.00 0.00 1.12 0.00 0.00 0.00 177.50 178.62 1xye h HIS 143 N 0.76 0.00 -0.52 0.00 2.07 -1.28 -2.29 115.15 113.89 1xye h HIS 143 Ca 0.00 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.52 1xye h HIS 143 Cb 0.54 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.52 1xye h HIS 143 CO 0.00 0.35 0.00 1.63 -3.07 0.00 0.00 177.93 176.84 1xye n LYS 144 N -3.47 2.26 -2.24 5.12 4.76 -1.26 -4.93 118.16 118.40 1xye n LYS 144 Ca 0.00 -1.96 -0.37 0.00 -2.87 0.00 0.00 58.31 53.11 1xye n LYS 144 Cb 0.51 -1.43 -0.01 0.00 -1.84 0.00 0.00 35.03 32.26 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 -1.31 2.89 0.00 2.13 1.51 -0.87 -4.77 117.35 116.94 1xye s TYR 145 Ca 0.37 1.53 0.00 0.00 -1.01 0.00 0.00 57.07 57.96 1xye s TYR 145 Cb 0.19 -3.41 0.00 0.00 -0.11 0.00 0.00 41.96 38.63 1xye s TYR 145 CO 0.26 -1.54 0.00 -2.39 -1.11 0.00 0.00 175.55 170.77