#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uel s GLN 2 N 0.00 3.79 0.49 3.17 -0.21 -1.26 -0.86 119.66 124.78 1uel s GLN 2 Ca 0.00 -2.59 -0.21 0.00 0.02 0.00 0.00 55.36 52.58 1uel s GLN 2 Cb 0.00 -4.55 -0.08 0.00 1.00 0.00 0.00 33.01 29.38 1uel s GLN 2 CO 0.00 -1.36 1.08 0.14 -2.12 0.00 0.00 175.29 173.03 1uel s VAL 3 N 0.14 3.54 0.03 1.09 -7.23 -0.59 -4.62 120.40 112.75 1uel s VAL 3 Ca 0.24 1.00 -0.23 0.00 -1.81 0.00 0.00 61.98 61.19 1uel s VAL 3 Cb -0.09 -3.43 -0.05 0.00 0.56 0.00 0.00 36.38 33.36 1uel s VAL 3 CO -0.08 -0.16 0.69 -0.89 -0.31 0.00 0.00 175.10 174.34 1uel s THR 4 N -1.83 4.80 0.18 5.32 2.01 -1.24 -0.88 115.64 124.00 1uel s THR 4 Ca 0.67 1.45 0.07 0.00 0.31 0.00 0.00 61.69 64.19 1uel s THR 4 Cb -0.20 -4.03 -0.04 0.00 0.01 0.00 0.00 72.50 68.24 1uel s THR 4 CO 0.24 0.40 0.01 -0.76 -0.69 0.00 0.00 174.62 173.82 1uel s LEU 5 N -0.17 3.35 -0.04 4.42 2.01 0.30 -0.73 118.68 127.82 1uel s LEU 5 Ca 0.35 -0.39 -0.01 0.00 0.01 0.00 0.00 54.13 54.10 1uel s LEU 5 Cb -0.19 -1.99 0.03 0.00 0.01 0.00 0.00 46.19 44.04 1uel s LEU 5 CO 0.20 0.08 0.02 -0.75 1.01 0.00 0.00 176.35 176.91 1uel s LYS 6 N -2.99 0.24 0.63 1.70 2.20 -0.48 -2.13 119.74 118.90 1uel s LYS 6 Ca 0.28 0.17 -0.09 0.00 -0.36 0.00 0.00 55.97 55.97 1uel s LYS 6 Cb -0.09 -0.57 -0.01 0.00 -1.51 0.00 0.00 37.83 35.66 1uel s LYS 6 CO 0.19 -0.22 0.99 0.95 -0.36 0.00 0.00 175.35 176.90 1uel s THR 7 N 1.50 4.01 0.39 3.43 -4.23 -0.34 -1.36 115.64 119.04 1uel s THR 7 Ca -0.03 0.41 0.18 0.00 -1.18 0.00 0.00 61.69 61.07 1uel s THR 7 Cb -0.13 -3.61 0.19 0.00 1.34 0.00 0.00 72.50 70.28 1uel s THR 7 CO -0.03 -0.74 1.95 -0.07 -0.54 0.00 0.00 174.62 175.19 1uel h LEU 8 N -0.33 0.00 0.00 4.79 3.38 -1.91 -1.71 115.31 119.53 1uel h LEU 8 Ca -0.45 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.52 1uel h LEU 8 Cb 1.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.98 1uel h LEU 8 CO 0.62 0.23 0.00 0.00 0.09 0.00 0.00 178.44 179.39 1uel n GLN 9 N -3.99 0.63 -1.50 1.13 6.02 -1.26 -4.87 117.38 113.54 1uel n GLN 9 Ca -0.02 0.00 -0.09 0.00 -0.01 0.00 0.00 57.00 56.88 1uel n GLN 9 Cb 0.31 -1.09 -0.03 0.00 1.02 0.00 0.00 30.24 30.45 1uel n GLN 9 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 1uel n GLN 10 N -0.59 -0.67 -3.08 -1.09 1.13 -0.64 -5.01 117.38 107.44 1uel n GLN 10 Ca 0.03 0.73 -0.41 0.00 -1.94 0.00 0.00 57.00 55.41 1uel n GLN 10 Cb 0.01 -4.65 -0.06 0.00 0.11 0.00 0.00 30.24 25.65 1uel n GLN 10 CO 0.00 0.00 0.00 -0.65 -1.44 0.00 0.00 177.06 174.97 1uel s GLN 11 N -3.21 4.07 -0.23 -1.09 -0.21 -1.25 -4.86 119.66 112.89 1uel s GLN 11 Ca 0.00 0.55 -0.05 0.00 0.02 0.00 0.00 55.36 55.88 1uel s GLN 11 Cb 0.00 -3.67 -0.02 0.00 1.00 0.00 0.00 33.01 30.32 1uel s GLN 11 CO 0.00 -0.47 0.01 0.95 -2.12 0.00 0.00 175.29 173.66 1uel s THR 12 N 2.59 3.82 0.11 -0.19 -4.23 -1.26 -1.20 115.64 115.27 1uel s THR 12 Ca 0.27 -0.34 0.03 0.00 -1.18 0.00 0.00 61.69 60.47 1uel s THR 12 Cb -0.15 -2.76 -0.01 0.00 1.34 0.00 0.00 72.50 70.92 1uel s THR 12 CO 0.09 0.39 0.09 2.22 -0.54 0.00 0.00 174.62 176.87 1uel n PHE 13 N 4.78 -0.25 -4.38 3.99 -1.74 -0.91 -5.00 117.46 113.97 1uel n PHE 13 Ca -0.17 -0.94 -0.22 0.00 -0.56 0.00 0.00 57.45 55.55 1uel n PHE 13 Cb 0.51 0.09 -0.11 0.00 1.52 0.00 0.00 39.48 41.49 1uel n PHE 13 CO 0.00 0.00 0.00 -1.59 -0.56 0.00 0.00 176.76 174.61 1uel s LYS 14 N -2.46 1.41 -0.15 3.97 -2.85 -1.26 -0.54 119.74 117.85 1uel s LYS 14 Ca 0.13 -1.54 -0.02 0.00 -1.00 0.00 0.00 55.97 53.54 1uel s LYS 14 Cb 0.01 -1.46 0.05 0.00 -2.06 0.00 0.00 37.83 34.36 1uel s LYS 14 CO 0.09 0.29 0.01 0.42 0.10 0.00 0.00 175.35 176.26 1uel s ILE 15 N -2.26 0.58 -0.66 3.79 -1.09 -0.06 -4.89 121.20 116.62 1uel s ILE 15 Ca 0.21 -0.38 -0.27 0.00 -2.23 0.00 0.00 60.65 57.98 1uel s ILE 15 Cb -0.05 -0.93 0.03 0.00 -1.58 0.00 0.00 42.46 39.93 1uel s ILE 15 CO 0.09 -0.02 1.19 -0.62 -1.23 0.00 0.00 174.94 174.35 1uel s ASP 16 N 1.85 6.29 0.14 3.58 -1.08 -1.26 -1.54 116.67 124.65 1uel s ASP 16 Ca 0.01 -0.27 0.07 0.00 -0.52 0.00 0.00 52.55 51.85 1uel s ASP 16 Cb -0.15 -2.54 -0.04 0.00 -1.46 0.00 0.00 42.92 38.73 1uel s ASP 16 CO -0.07 -1.62 -0.17 -0.51 0.52 0.00 0.00 175.17 173.32 1uel s ILE 17 N 5.15 1.58 -0.26 4.11 1.10 -0.04 -4.94 121.20 127.91 1uel s ILE 17 Ca 0.37 -1.76 -0.29 0.00 -0.51 0.00 0.00 60.65 58.46 1uel s ILE 17 Cb -0.09 -1.65 0.01 0.00 0.15 0.00 0.00 42.46 40.88 1uel s ILE 17 CO 0.19 -0.32 1.08 -1.81 -2.11 0.00 0.00 174.94 171.98 1uel s ASP 18 N -2.44 7.01 0.43 4.50 1.01 -1.26 -0.79 116.67 125.14 1uel s ASP 18 Ca 0.11 1.29 0.20 0.00 0.71 0.00 0.00 52.55 54.86 1uel s ASP 18 Cb -0.06 -2.54 0.99 0.00 1.01 0.00 0.00 42.92 42.32 1uel s ASP 18 CO 0.05 -0.77 1.90 1.55 0.21 0.00 0.00 175.17 178.10 1uel h PRO 19 N 7.81 0.00 0.00 8.23 0.13 -1.99 -2.66 132.00 143.52 1uel h PRO 19 Ca -0.20 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.93 1uel h PRO 19 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 1uel h PRO 19 CO 1.00 0.26 0.00 0.93 -0.23 0.00 0.00 178.00 179.96 1uel h GLU 20 N 0.00 0.00 -7.62 0.86 5.08 -1.99 -3.30 114.58 107.61 1uel h GLU 20 Ca -0.00 0.00 -0.46 0.00 -1.00 0.00 0.00 59.36 57.90 1uel h GLU 20 Cb 0.60 0.00 0.12 0.00 0.50 0.00 0.00 28.75 29.97 1uel h GLU 20 CO 0.03 0.00 0.37 -1.21 -1.00 0.00 0.00 179.01 177.21 1uel s GLU 21 N -3.45 1.39 0.53 2.33 0.41 -1.00 -4.92 118.70 113.99 1uel s GLU 21 Ca 0.04 0.06 0.02 0.00 -0.41 0.00 0.00 54.97 54.67 1uel s GLU 21 Cb 0.08 -1.89 0.03 0.00 -1.78 0.00 0.00 34.13 30.57 1uel s GLU 21 CO 0.58 -1.98 0.75 0.95 -0.49 0.00 0.00 175.26 175.06 1uel s THR 22 N -3.54 2.88 0.52 3.63 -4.23 -1.26 -3.14 115.64 110.50 1uel s THR 22 Ca 0.65 -0.67 0.19 0.00 -1.18 0.00 0.00 61.69 60.68 1uel s THR 22 Cb -0.11 -3.07 0.31 0.00 1.34 0.00 0.00 72.50 70.97 1uel s THR 22 CO 0.51 -0.05 2.11 0.58 -0.54 0.00 0.00 174.62 177.23 1uel h VAL 23 N 0.16 0.92 0.00 2.29 2.07 -1.08 -0.27 116.25 120.33 1uel h VAL 23 Ca -0.42 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.09 1uel h VAL 23 Cb 1.29 0.92 -0.00 0.00 -1.52 0.00 0.00 31.29 31.98 1uel h VAL 23 CO 0.52 0.00 -0.05 0.07 0.02 0.00 0.00 177.57 178.14 1uel h LYS 24 N 0.00 0.00 0.01 1.57 2.10 -1.49 -1.71 116.57 117.05 1uel h LYS 24 Ca 0.07 0.00 -0.23 0.00 -2.00 0.00 0.00 60.65 58.50 1uel h LYS 24 Cb 0.29 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.62 1uel h LYS 24 CO -0.00 0.05 -0.96 0.00 -2.00 0.00 0.00 179.45 176.54 1uel h ALA 25 N 1.95 0.36 0.02 0.07 0.00 -1.34 -1.05 119.26 119.29 1uel h ALA 25 Ca -0.00 -0.72 0.02 0.00 0.00 0.00 0.00 54.91 54.21 1uel h ALA 25 Cb 0.17 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 1uel h ALA 25 CO 0.01 0.84 -0.17 1.25 0.00 0.00 0.00 179.25 181.18 1uel h LEU 26 N 0.21 -0.48 -0.66 0.00 5.85 -1.33 -1.49 115.31 117.40 1uel h LEU 26 Ca -0.08 0.07 0.13 0.00 0.84 0.00 0.00 57.88 58.84 1uel h LEU 26 Cb 1.60 0.20 -0.09 0.00 0.37 0.00 0.00 40.66 42.73 1uel h LEU 26 CO 0.16 -0.23 0.16 0.11 -0.34 0.00 0.00 178.44 178.30 1uel h LYS 27 N -0.29 0.28 -0.60 1.25 1.57 -1.38 -1.54 116.57 115.86 1uel h LYS 27 Ca 0.05 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.83 1uel h LYS 27 Cb 0.34 -0.06 -0.04 0.00 0.08 0.00 0.00 32.23 32.55 1uel h LYS 27 CO -0.14 0.18 0.37 1.05 -0.57 0.00 0.00 179.45 180.35 1uel h GLU 28 N 0.29 0.72 -0.24 3.15 4.11 -0.64 0.02 114.58 121.99 1uel h GLU 28 Ca 0.36 -0.04 -0.13 0.00 0.07 0.00 0.00 59.36 59.62 1uel h GLU 28 Cb 0.56 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.63 1uel h GLU 28 CO -0.44 0.48 -0.39 -0.22 0.07 0.00 0.00 179.01 178.51 1uel h LYS 29 N 0.74 0.56 -0.32 1.06 1.63 -0.92 -1.36 116.57 117.96 1uel h LYS 29 Ca 0.24 -0.27 -0.01 0.00 -0.85 0.00 0.00 60.65 59.75 1uel h LYS 29 Cb -0.00 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 31.61 1uel h LYS 29 CO -0.09 0.85 0.16 0.82 -3.45 0.00 0.00 179.45 177.75 1uel h ILE 30 N 0.46 1.15 -0.76 2.00 2.04 -1.03 -0.28 117.51 121.09 1uel h ILE 30 Ca 0.04 -0.41 0.04 0.00 1.00 0.00 0.00 64.86 65.54 1uel h ILE 30 Cb 0.88 0.83 -0.05 0.00 -0.74 0.00 0.00 36.82 37.74 1uel h ILE 30 CO 0.08 0.15 0.47 -0.08 0.00 0.00 0.00 178.15 178.77 1uel h GLU 31 N 0.39 0.87 -0.20 2.37 4.81 -0.79 0.01 114.58 122.05 1uel h GLU 31 Ca 0.11 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.28 1uel h GLU 31 Cb 0.10 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.27 1uel h GLU 31 CO -0.02 0.57 0.08 1.03 -0.73 0.00 0.00 179.01 179.95 1uel h SER 32 N 0.89 0.27 0.69 1.04 0.87 -1.09 -1.76 113.55 114.46 1uel h SER 32 Ca 0.32 -0.16 -0.03 0.00 -1.23 0.00 0.00 61.79 60.69 1uel h SER 32 Cb 0.08 -0.07 0.01 0.00 -0.44 0.00 0.00 62.40 61.98 1uel h SER 32 CO -0.14 0.35 -0.33 -0.08 -0.53 0.00 0.00 176.83 176.10 1uel h GLU 33 N 0.17 -0.89 0.00 2.24 4.57 -0.68 -3.34 114.58 116.65 1uel h GLU 33 Ca 0.07 0.06 0.00 0.00 -1.18 0.00 0.00 59.36 58.31 1uel h GLU 33 Cb 0.16 0.20 0.00 0.00 -0.16 0.00 0.00 28.75 28.96 1uel h GLU 33 CO -0.01 -0.57 -0.37 0.87 -1.18 0.00 0.00 179.01 177.76 1uel h LYS 34 N -1.17 0.00 0.00 1.92 1.79 -1.13 -3.50 116.57 114.47 1uel h LYS 34 Ca -0.09 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.38 1uel h LYS 34 Cb 0.73 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.38 1uel h LYS 34 CO 0.15 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.93 1uel n GLY 35 N 1.30 -1.82 0.13 3.86 0.00 -0.67 -4.54 105.19 103.46 1uel n GLY 35 Ca 0.04 -1.30 0.12 0.00 0.00 0.00 0.00 46.02 44.88 1uel n GLY 35 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1uel n LYS 36 N -0.46 0.19 -0.26 1.61 2.85 -1.16 -1.67 118.16 119.26 1uel n LYS 36 Ca 0.00 0.43 -0.06 0.00 -1.05 0.00 0.00 58.31 57.63 1uel n LYS 36 Cb 0.00 -1.88 0.05 0.00 -0.65 0.00 0.00 35.03 32.56 1uel n LYS 36 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 177.40 177.57 1uel h ASP 37 N 0.00 0.93 0.04 -5.58 3.58 -1.91 -2.90 116.42 110.57 1uel h ASP 37 Ca 0.00 -0.13 -0.15 0.00 0.42 0.00 0.00 57.03 57.17 1uel h ASP 37 Cb 0.35 -0.24 -0.01 0.00 1.72 0.00 0.00 39.33 41.15 1uel h ASP 37 CO 0.00 0.80 -0.76 0.00 -2.88 0.00 0.00 179.24 176.39 1uel h ALA 38 N 1.17 0.11 -2.25 -0.78 0.00 -1.62 -3.44 119.26 112.45 1uel h ALA 38 Ca 0.24 -0.86 -0.58 0.00 0.00 0.00 0.00 54.91 53.71 1uel h ALA 38 Cb 0.11 0.33 -0.39 0.00 0.00 0.00 0.00 17.79 17.85 1uel h ALA 38 CO -0.03 0.43 -1.00 1.19 0.00 0.00 0.00 179.25 179.83 1uel n PHE 39 N -4.36 -0.42 -2.32 0.00 3.72 -0.67 -4.90 117.46 108.51 1uel n PHE 39 Ca -0.20 -3.47 -0.40 0.00 -0.05 0.00 0.00 57.45 53.34 1uel n PHE 39 Cb 0.67 -0.03 -0.03 0.00 -0.94 0.00 0.00 39.48 39.15 1uel n PHE 39 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 1uel s PRO 40 N -0.55 4.35 0.21 -1.08 0.04 -1.09 -3.96 135.00 132.92 1uel s PRO 40 Ca 0.34 1.91 -0.09 0.00 0.04 0.00 0.00 61.00 63.20 1uel s PRO 40 Cb 0.09 -2.96 0.31 0.00 0.04 0.00 0.00 34.50 31.98 1uel s PRO 40 CO -0.16 -0.08 1.70 0.28 0.04 0.00 0.00 177.00 178.78 1uel h VAL 41 N 2.79 0.62 0.00 -0.36 2.07 -1.91 -0.01 116.25 119.45 1uel h VAL 41 Ca -0.48 -0.09 -0.00 0.00 0.82 0.00 0.00 66.70 66.95 1uel h VAL 41 Cb 1.22 0.35 -0.00 0.00 -1.52 0.00 0.00 31.29 31.34 1uel h VAL 41 CO 0.65 0.05 -0.01 0.00 0.02 0.00 0.00 177.57 178.27 1uel h ALA 42 N 1.50 1.03 0.00 1.67 0.00 -1.98 -3.03 119.26 118.45 1uel h ALA 42 Ca 0.32 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.19 1uel h ALA 42 Cb 0.49 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1uel h ALA 42 CO -0.42 0.02 -1.86 0.41 0.00 0.00 0.00 179.25 177.40 1uel n GLY 43 N -0.55 -0.83 3.76 0.00 0.00 -0.45 -5.02 105.19 102.10 1uel n GLY 43 Ca -0.01 -0.42 -0.36 0.00 0.00 0.00 0.00 46.02 45.23 1uel n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1uel s GLN 44 N -3.17 3.12 0.02 1.61 -0.21 -0.15 -1.63 119.66 119.25 1uel s GLN 44 Ca -0.07 1.76 0.01 0.00 0.02 0.00 0.00 55.36 57.09 1uel s GLN 44 Cb 0.11 -1.97 -0.02 0.00 1.00 0.00 0.00 33.01 32.14 1uel s GLN 44 CO 0.74 -1.07 -0.06 0.15 -2.12 0.00 0.00 175.29 172.94 1uel s LYS 45 N -3.29 0.42 -0.08 2.91 1.02 -0.20 -4.93 119.74 115.58 1uel s LYS 45 Ca 0.76 -0.50 0.02 0.00 0.02 0.00 0.00 55.97 56.26 1uel s LYS 45 Cb -0.28 -0.24 0.02 0.00 -0.52 0.00 0.00 37.83 36.80 1uel s LYS 45 CO 0.31 0.05 -0.11 -0.51 -0.92 0.00 0.00 175.35 174.17 1uel s LEU 46 N -0.99 1.55 -0.07 3.17 2.01 -1.26 -1.40 118.68 121.69 1uel s LEU 46 Ca -0.06 -0.32 -0.01 0.00 0.01 0.00 0.00 54.13 53.76 1uel s LEU 46 Cb -0.07 -0.86 0.03 0.00 0.01 0.00 0.00 46.19 45.30 1uel s LEU 46 CO -0.00 -0.00 -0.03 -0.63 1.01 0.00 0.00 176.35 176.70 1uel s ILE 47 N 0.94 0.57 -0.04 -0.59 1.09 -0.22 -0.38 121.20 122.58 1uel s ILE 47 Ca -0.09 -0.03 0.03 0.00 -1.10 0.00 0.00 60.65 59.46 1uel s ILE 47 Cb -0.15 -0.66 0.00 0.00 -1.06 0.00 0.00 42.46 40.59 1uel s ILE 47 CO 0.00 0.28 -0.13 -0.47 -0.10 0.00 0.00 174.94 174.52 1uel s TYR 48 N 1.65 1.39 -1.14 3.97 5.04 -0.56 -1.86 117.35 125.84 1uel s TYR 48 Ca 0.01 -0.40 0.00 0.00 -2.44 0.00 0.00 57.07 54.24 1uel s TYR 48 Cb -0.13 -0.96 0.00 0.00 0.35 0.00 0.00 41.96 41.22 1uel s TYR 48 CO -0.04 -0.15 0.00 0.00 -1.34 0.00 0.00 175.55 174.01 1uel n ALA 49 N 3.28 -0.61 -0.04 3.97 0.00 -1.26 -0.89 120.51 124.96 1uel n ALA 49 Ca -0.19 0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.38 1uel n ALA 49 Cb 0.53 -1.47 0.00 0.00 0.00 0.00 0.00 19.45 18.52 1uel n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1uel n GLY 50 N -0.65 2.48 3.64 0.00 0.00 -1.26 -5.01 105.19 104.38 1uel n GLY 50 Ca -0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.45 1uel n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1uel s LYS 51 N -0.01 4.13 -0.03 1.61 1.02 -0.06 -5.02 119.74 121.37 1uel s LYS 51 Ca 0.00 0.98 -0.30 0.00 0.02 0.00 0.00 55.97 56.67 1uel s LYS 51 Cb 0.00 -3.68 -0.07 0.00 -0.52 0.00 0.00 37.83 33.56 1uel s LYS 51 CO 0.00 -0.66 1.78 0.42 -0.92 0.00 0.00 175.35 175.97 1uel s ILE 52 N 3.11 3.37 -0.06 2.17 1.01 -1.26 -1.49 121.20 128.05 1uel s ILE 52 Ca 0.38 0.45 -0.30 0.00 0.00 0.00 0.00 60.65 61.19 1uel s ILE 52 Cb -0.14 -3.30 -0.06 0.00 0.01 0.00 0.00 42.46 38.97 1uel s ILE 52 CO 0.10 -0.05 1.72 -0.76 0.00 0.00 0.00 174.94 175.95 1uel s LEU 53 N 4.36 4.27 0.03 2.97 1.43 0.49 -4.97 118.68 127.26 1uel s LEU 53 Ca 0.79 2.23 -0.30 0.00 -1.03 0.00 0.00 54.13 55.82 1uel s LEU 53 Cb -0.36 -3.53 -0.06 0.00 0.03 0.00 0.00 46.19 42.27 1uel s LEU 53 CO 0.34 -1.01 1.40 0.21 0.23 0.00 0.00 176.35 177.52 1uel s ASN 54 N 3.76 6.84 0.24 2.29 2.47 -1.26 -4.69 114.94 124.60 1uel s ASN 54 Ca 0.76 2.17 -0.07 0.00 0.42 0.00 0.00 52.86 56.15 1uel s ASN 54 Cb -0.34 -2.57 0.44 0.00 -1.45 0.00 0.00 41.25 37.33 1uel s ASN 54 CO 0.32 -0.70 1.64 0.44 -3.72 0.00 0.00 177.10 175.08 1uel h ASP 55 N 7.62 -0.28 0.08 -4.21 5.19 -1.93 -1.25 116.42 121.63 1uel h ASP 55 Ca -0.39 0.18 0.00 0.00 -0.62 0.00 0.00 57.03 56.20 1uel h ASP 55 Cb 1.19 0.31 0.00 0.00 0.18 0.00 0.00 39.33 41.01 1uel h ASP 55 CO 0.89 -0.15 -0.06 0.47 -3.12 0.00 0.00 179.24 177.27 1uel n ASP 56 N -5.31 1.08 -4.87 6.45 8.00 -1.26 -1.31 116.55 119.32 1uel n ASP 56 Ca 0.13 -1.20 -0.33 0.00 0.71 0.00 0.00 54.79 54.11 1uel n ASP 56 Cb 0.47 0.02 -0.05 0.00 -0.02 0.00 0.00 41.12 41.53 1uel n ASP 56 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1uel s THR 57 N -2.15 5.00 0.57 -3.53 2.01 -0.47 -4.88 115.64 112.18 1uel s THR 57 Ca 0.36 0.42 -0.14 0.00 0.31 0.00 0.00 61.69 62.64 1uel s THR 57 Cb 0.21 -3.64 -0.06 0.00 0.01 0.00 0.00 72.50 69.02 1uel s THR 57 CO 0.39 0.06 1.01 0.00 -0.69 0.00 0.00 174.62 175.39 1uel s ALA 58 N -1.66 3.06 0.38 7.40 0.00 -1.26 -1.64 121.76 128.05 1uel s ALA 58 Ca 0.42 0.06 0.15 0.00 0.00 0.00 0.00 51.96 52.59 1uel s ALA 58 Cb -0.12 -3.11 0.87 0.00 0.00 0.00 0.00 23.12 20.76 1uel s ALA 58 CO 0.21 -0.49 1.89 -0.07 0.00 0.00 0.00 175.76 177.30 1uel h LEU 59 N 0.29 0.00 -2.03 0.00 3.38 -1.62 -2.67 115.31 112.65 1uel h LEU 59 Ca -0.45 0.00 0.01 0.00 0.09 0.00 0.00 57.88 57.52 1uel h LEU 59 Cb 1.19 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.94 1uel h LEU 59 CO 0.61 0.30 0.02 0.11 0.09 0.00 0.00 178.44 179.57 1uel h LYS 60 N 0.00 0.00 0.00 1.13 1.79 -1.87 -2.94 116.57 114.67 1uel h LYS 60 Ca -0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1uel h LYS 60 Cb 0.56 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.21 1uel h LYS 60 CO 0.04 0.00 0.00 0.93 -1.08 0.00 0.00 179.45 179.34 1uel h GLU 61 N 0.00 0.00 -0.03 3.15 4.39 -1.85 -2.80 114.58 117.44 1uel h GLU 61 Ca 0.01 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.71 1uel h GLU 61 Cb 0.04 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.69 1uel h GLU 61 CO -0.00 0.00 0.00 0.66 -1.16 0.00 0.00 179.01 178.51 1uel n TYR 62 N -2.51 0.03 -3.82 4.33 4.01 -1.11 -5.02 117.16 113.06 1uel n TYR 62 Ca 0.00 -0.07 -0.30 0.00 -0.16 0.00 0.00 57.90 57.38 1uel n TYR 62 Cb 0.19 -0.01 -0.02 0.00 -0.31 0.00 0.00 39.34 39.19 1uel n TYR 62 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 1uel n LYS 63 N 0.26 -2.83 -1.85 -0.72 5.02 -1.06 -4.93 118.16 112.06 1uel n LYS 63 Ca 0.04 0.34 -0.40 0.00 -2.02 0.00 0.00 58.31 56.27 1uel n LYS 63 Cb 0.17 -5.02 0.01 0.00 -0.02 0.00 0.00 35.03 30.17 1uel n LYS 63 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1uel s ILE 64 N -3.04 2.17 0.17 -0.18 1.01 -1.26 -5.04 121.20 115.04 1uel s ILE 64 Ca 0.58 0.15 0.08 0.00 0.00 0.00 0.00 60.65 61.46 1uel s ILE 64 Cb -0.32 -3.09 -0.04 0.00 0.01 0.00 0.00 42.46 39.02 1uel s ILE 64 CO 0.71 0.02 -0.18 -0.62 0.00 0.00 0.00 174.94 174.87 1uel s ASP 65 N -0.55 2.68 0.23 3.58 2.15 -1.26 -5.02 116.67 118.47 1uel s ASP 65 Ca 0.60 -0.89 0.09 0.00 0.43 0.00 0.00 52.55 52.79 1uel s ASP 65 Cb -0.43 -0.16 0.19 0.00 -0.30 0.00 0.00 42.92 42.22 1uel s ASP 65 CO 0.55 -0.05 1.51 -0.33 -0.17 0.00 0.00 175.17 176.68 1uel h GLU 66 N 3.14 0.00 -0.02 4.34 5.08 -1.97 -3.23 114.58 121.92 1uel h GLU 66 Ca -0.42 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 57.77 1uel h GLU 66 Cb 1.21 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.45 1uel h GLU 66 CO 0.53 0.73 -0.78 0.87 -1.00 0.00 0.00 179.01 179.35 1uel h LYS 67 N 0.00 0.20 -7.68 2.33 1.57 -1.98 -3.38 116.57 107.63 1uel h LYS 67 Ca -0.01 -0.19 -0.45 0.00 -1.87 0.00 0.00 60.65 58.13 1uel h LYS 67 Cb 1.29 0.05 0.14 0.00 0.08 0.00 0.00 32.23 33.80 1uel h LYS 67 CO 0.10 0.89 0.37 1.21 -0.57 0.00 0.00 179.45 181.44 1uel s ASN 68 N -6.91 3.48 0.31 0.86 3.84 -1.22 -4.98 114.94 110.32 1uel s ASN 68 Ca -0.03 0.21 0.11 0.00 0.21 0.00 0.00 52.86 53.36 1uel s ASN 68 Cb 0.11 -0.37 -0.06 0.00 -0.55 0.00 0.00 41.25 40.38 1uel s ASN 68 CO 0.82 -2.49 -0.14 0.72 -2.79 0.00 0.00 177.10 173.22 1uel s PHE 69 N -3.73 2.37 0.24 0.43 -0.71 -1.26 -3.64 117.98 111.69 1uel s PHE 69 Ca 0.71 -0.41 0.11 0.00 -1.04 0.00 0.00 56.93 56.30 1uel s PHE 69 Cb -0.05 -1.21 -0.05 0.00 -1.21 0.00 0.00 43.02 40.51 1uel s PHE 69 CO 0.51 0.64 -0.16 0.54 -1.34 0.00 0.00 175.22 175.41 1uel s VAL 70 N -2.55 2.71 -0.18 -2.49 0.11 0.09 -4.94 120.40 113.14 1uel s VAL 70 Ca 0.31 -2.14 -0.05 0.00 -2.93 0.00 0.00 61.98 57.17 1uel s VAL 70 Cb -0.01 -2.39 -0.03 0.00 -1.53 0.00 0.00 36.38 32.42 1uel s VAL 70 CO 0.16 -0.29 0.00 -0.69 -3.33 0.00 0.00 175.10 170.95 1uel s VAL 71 N -2.18 4.14 -0.03 2.04 1.01 -0.78 -1.38 120.40 123.22 1uel s VAL 71 Ca 0.27 -0.26 0.03 0.00 0.00 0.00 0.00 61.98 62.03 1uel s VAL 71 Cb -0.06 -2.85 -0.03 0.00 0.00 0.00 0.00 36.38 33.43 1uel s VAL 71 CO 0.15 0.45 -0.11 0.54 0.00 0.00 0.00 175.10 176.13 1uel s VAL 72 N 0.66 3.33 0.20 2.92 0.11 -0.46 -1.05 120.40 126.10 1uel s VAL 72 Ca -0.00 -0.72 -0.00 0.00 -2.93 0.00 0.00 61.98 58.33 1uel s VAL 72 Cb -0.14 -2.36 -0.04 0.00 -1.53 0.00 0.00 36.38 32.31 1uel s VAL 72 CO 0.02 0.53 0.11 0.00 -3.33 0.00 0.00 175.10 172.42 1uel s MET 73 N -0.97 1.21 -0.06 1.54 0.23 -0.49 -3.43 119.30 117.34 1uel s MET 73 Ca 0.13 -1.63 0.01 0.00 -1.03 0.00 0.00 55.69 53.17 1uel s MET 73 Cb -0.11 0.12 0.02 0.00 -1.53 0.00 0.00 34.83 33.33 1uel s MET 73 CO 0.03 -0.34 -0.06 0.54 -2.03 0.00 0.00 175.02 173.16 1uel s VAL 74 N -4.03 0.70 0.79 5.16 0.11 -1.26 -1.03 120.40 120.83 1uel s VAL 74 Ca 0.36 -0.20 -0.11 0.00 -2.93 0.00 0.00 61.98 59.11 1uel s VAL 74 Cb 0.07 -0.70 0.06 0.00 -1.53 0.00 0.00 36.38 34.28 1uel s VAL 74 CO 0.11 0.27 1.09 0.42 -3.33 0.00 0.00 175.10 173.66 1uel s THR 75 N 1.00 3.24 -0.41 5.04 -4.23 -0.64 -4.59 115.64 115.05 1uel s THR 75 Ca -0.09 0.40 -0.36 0.00 -1.18 0.00 0.00 61.69 60.46 1uel s THR 75 Cb -0.14 -2.87 0.05 0.00 1.34 0.00 0.00 72.50 70.88 1uel s THR 75 CO -0.00 -0.53 0.61 0.29 -0.54 0.00 0.00 174.62 174.45 1uel n LYS 76 N -3.57 -1.76 -0.79 3.99 5.02 -1.26 -4.94 118.16 114.85 1uel n LYS 76 Ca 0.09 1.31 -0.33 0.00 -2.02 0.00 0.00 58.31 57.35 1uel n LYS 76 Cb 0.53 -1.83 0.12 0.00 -0.02 0.00 0.00 35.03 33.83 1uel n LYS 76 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 1uel n PRO 77 N -0.12 -0.68 0.00 1.97 -0.02 -1.26 -4.89 135.00 129.99 1uel n PRO 77 Ca -0.08 -0.17 0.06 0.00 -2.02 0.00 0.00 63.50 61.28 1uel n PRO 77 Cb 0.64 -1.66 0.34 0.00 -0.02 0.00 0.00 33.50 32.80 1uel n PRO 77 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1uel n LYS 78 N -1.12 0.44 -1.45 -0.52 5.02 -1.26 -4.89 118.16 114.37 1uel n LYS 78 Ca 0.03 0.00 -0.47 0.00 -2.02 0.00 0.00 58.31 55.85 1uel n LYS 78 Cb 0.58 -1.41 -0.08 0.00 -0.02 0.00 0.00 35.03 34.09 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1uel n ALA 79 N -0.91 0.79 -2.43 7.82 0.00 -1.26 -4.90 120.51 119.61 1uel n ALA 79 Ca 0.09 -0.22 -0.43 0.00 0.00 0.00 0.00 53.44 52.88 1uel n ALA 79 Cb 0.04 -2.55 -0.02 0.00 0.00 0.00 0.00 19.45 16.92 1uel n ALA 79 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1uel s VAL 80 N 8.30 4.26 0.72 0.00 1.01 -1.26 -5.05 120.40 128.36 1uel s VAL 80 Ca 1.14 1.49 -0.11 0.00 0.00 0.00 0.00 61.98 64.50 1uel s VAL 80 Cb -0.90 -4.05 0.02 0.00 0.00 0.00 0.00 36.38 31.46 1uel s VAL 80 CO 0.47 -0.22 1.08 -0.94 0.00 0.00 0.00 175.10 175.49 1uel s SER 81 N 2.17 5.29 0.59 3.32 1.04 -1.26 -5.08 113.70 119.77 1uel s SER 81 Ca 0.55 1.33 -0.16 0.00 0.48 0.00 0.00 55.95 58.15 1uel s SER 81 Cb -0.20 -2.17 -0.04 0.00 0.10 0.00 0.00 66.02 63.71 1uel s SER 81 CO 0.16 -1.46 1.07 0.42 0.98 0.00 0.00 173.24 174.41 1uel s THR 82 N -3.20 3.63 0.95 2.02 -4.23 -1.26 -5.08 115.64 108.47 1uel s THR 82 Ca 0.58 0.82 -0.15 0.00 -1.18 0.00 0.00 61.69 61.76 1uel s THR 82 Cb -0.13 -3.32 0.18 0.00 1.34 0.00 0.00 72.50 70.57 1uel s THR 82 CO 0.54 -0.41 1.26 -2.16 -0.54 0.00 0.00 174.62 173.31 1uel s PRO 83 N -3.90 0.75 0.11 3.99 0.04 -1.26 -5.14 135.00 129.59 1uel s PRO 83 Ca 0.66 -0.23 -0.04 0.00 0.04 0.00 0.00 61.00 61.43 1uel s PRO 83 Cb -0.18 -1.84 -0.03 0.00 0.04 0.00 0.00 34.50 32.49 1uel s PRO 83 CO 0.35 -2.37 0.11 0.00 0.04 0.00 0.00 177.00 175.13 1uel s ALA 84 N -3.70 0.43 0.52 8.56 0.00 -1.26 -5.02 121.76 121.29 1uel s ALA 84 Ca 0.71 -1.15 0.32 0.00 0.00 0.00 0.00 51.96 51.84 1uel s ALA 84 Cb -0.07 0.67 1.76 0.00 0.00 0.00 0.00 23.12 25.48 1uel s ALA 84 CO 0.53 -0.50 1.98 -1.35 0.00 0.00 0.00 175.76 176.42 1uel h PRO 85 N 2.84 0.00 0.00 0.00 0.11 -2.01 0.07 132.00 133.02 1uel h PRO 85 Ca -0.34 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.77 1uel h PRO 85 Cb 1.19 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.30 1uel h PRO 85 CO 0.58 0.00 0.00 0.00 -0.21 0.00 0.00 178.00 178.37 1uel n ALA 86 N -1.91 1.78 0.00 -0.75 0.00 -1.26 -4.08 120.51 114.30 1uel n ALA 86 Ca -0.02 0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.46 1uel n ALA 86 Cb 0.24 -1.38 0.00 0.00 0.00 0.00 0.00 19.45 18.31 1uel n ALA 86 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 1uel n THR 87 N -2.11 0.00 -1.68 0.00 5.66 -0.15 -5.00 114.28 111.00 1uel n THR 87 Ca 0.03 -0.03 -0.43 0.00 -3.05 0.00 0.00 64.05 60.57 1uel n THR 87 Cb 0.26 0.60 -0.01 0.00 -1.55 0.00 0.00 70.33 69.63 1uel n THR 87 CO 0.00 0.00 0.00 -0.11 -3.05 0.00 0.00 175.07 171.91 1uel n LEU 88 N -0.13 3.23 -4.59 1.09 -0.00 -0.25 -4.95 117.00 111.39 1uel n LEU 88 Ca 0.00 1.20 -0.36 0.00 -0.00 0.00 0.00 56.01 56.85 1uel n LEU 88 Cb 0.00 -1.45 0.08 0.00 -0.00 0.00 0.00 43.42 42.05 1uel n LEU 88 CO 0.00 -0.63 0.44 -1.84 -0.00 0.00 0.00 177.39 175.36 1uel n GLU 89 N 0.72 0.48 0.00 1.96 0.28 -1.26 -3.35 120.64 119.48 1uel n GLU 89 Ca 0.06 0.22 0.00 0.00 -0.16 0.00 0.00 57.16 57.28 1uel n GLU 89 Cb 0.35 -2.14 0.00 0.00 1.43 0.00 0.00 31.44 31.08 1uel n GLU 89 CO 0.00 0.00 0.00 -2.39 -0.16 0.00 0.00 177.13 174.58 1uel n HIS 90 N -2.45 0.00 0.24 -1.84 1.44 -1.26 -4.73 115.22 106.62 1uel n HIS 90 Ca 0.12 0.00 0.10 0.00 -2.01 0.00 0.00 57.72 55.94 1uel n HIS 90 Cb 0.49 -0.70 0.61 0.00 0.12 0.00 0.00 29.99 30.51 1uel n HIS 90 CO 0.00 0.00 0.00 0.45 -2.81 0.00 0.00 176.34 173.98 1uel h HIS 91 N 0.00 0.00 -0.15 -1.40 3.86 -1.87 -3.11 115.15 112.47 1uel h HIS 91 Ca 0.00 0.00 0.04 0.00 -1.16 0.00 0.00 60.37 59.25 1uel h HIS 91 Cb 0.00 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.46 1uel h HIS 91 CO 0.00 0.18 0.13 0.45 0.86 0.00 0.00 177.93 179.55 1uel h HIS 92 N 0.00 0.00 0.00 2.45 3.86 -1.85 -2.83 115.15 116.78 1uel h HIS 92 Ca -0.00 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.21 1uel h HIS 92 Cb 0.44 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.91 1uel h HIS 92 CO 0.00 0.00 0.00 0.72 0.86 0.00 0.00 177.93 179.51 1uel n HIS 93 N -4.16 0.00 0.09 2.45 8.25 -1.18 -3.49 115.22 117.19 1uel n HIS 93 Ca 0.01 0.00 0.06 0.00 -0.26 0.00 0.00 57.72 57.53 1uel n HIS 93 Cb 0.25 -0.22 0.32 0.00 1.12 0.00 0.00 29.99 31.46 1uel n HIS 93 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1uel n HIS 94 N -1.22 0.39 -1.14 4.41 1.44 -1.07 -5.23 115.22 112.81 1uel n HIS 94 Ca 0.04 0.21 0.00 0.00 -2.01 0.00 0.00 57.72 55.95 1uel n HIS 94 Cb 0.05 -0.81 0.00 0.00 0.12 0.00 0.00 29.99 29.34 1uel n HIS 94 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11