#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uel n GLN 2 N 0.00 3.41 -1.88 2.12 7.27 -1.26 -0.91 117.38 126.12 1uel n GLN 2 Ca 0.00 -3.80 -0.42 0.00 0.07 0.00 0.00 57.00 52.85 1uel n GLN 2 Cb 0.00 -3.02 -0.03 0.00 2.41 0.00 0.00 30.24 29.60 1uel n GLN 2 CO 0.00 0.00 0.00 0.08 0.07 0.00 0.00 177.06 177.21 1uel s VAL 3 N 1.38 3.23 0.26 1.69 1.01 -0.33 -4.47 120.40 123.17 1uel s VAL 3 Ca 0.42 0.43 -0.29 0.00 0.00 0.00 0.00 61.98 62.54 1uel s VAL 3 Cb -0.01 -3.28 -0.09 0.00 0.00 0.00 0.00 36.38 33.00 1uel s VAL 3 CO 0.00 -0.03 0.95 -0.89 0.00 0.00 0.00 175.10 175.14 1uel s THR 4 N 3.68 4.05 0.17 3.92 2.01 -1.25 -1.12 115.64 127.11 1uel s THR 4 Ca 0.78 2.01 0.10 0.00 0.31 0.00 0.00 61.69 64.88 1uel s THR 4 Cb -0.38 -4.25 -0.04 0.00 0.01 0.00 0.00 72.50 67.83 1uel s THR 4 CO 0.34 0.43 -0.16 -0.76 -0.69 0.00 0.00 174.62 173.78 1uel s LEU 5 N -1.34 2.76 -0.03 4.42 1.43 0.40 -0.95 118.68 125.36 1uel s LEU 5 Ca 0.43 -0.66 0.01 0.00 -1.03 0.00 0.00 54.13 52.88 1uel s LEU 5 Cb -0.25 -1.49 0.01 0.00 0.03 0.00 0.00 46.19 44.49 1uel s LEU 5 CO 0.31 0.12 -0.05 -0.75 0.23 0.00 0.00 176.35 176.22 1uel s LYS 6 N -2.64 0.70 0.52 1.70 2.20 -0.31 -1.84 119.74 120.07 1uel s LYS 6 Ca 0.22 -0.15 -0.01 0.00 -0.36 0.00 0.00 55.97 55.67 1uel s LYS 6 Cb -0.09 -0.70 0.01 0.00 -1.51 0.00 0.00 37.83 35.54 1uel s LYS 6 CO 0.12 0.00 0.77 0.95 -0.36 0.00 0.00 175.35 176.84 1uel s THR 7 N 0.52 3.47 -0.50 3.43 -4.23 0.17 -1.57 115.64 116.93 1uel s THR 7 Ca -0.07 -0.41 0.24 0.00 -1.18 0.00 0.00 61.69 60.27 1uel s THR 7 Cb -0.10 -3.32 0.25 0.00 1.34 0.00 0.00 72.50 70.67 1uel s THR 7 CO 0.00 -0.26 1.72 0.18 -0.54 0.00 0.00 174.62 175.72 1uel n LEU 8 N -2.31 0.68 -0.49 4.79 4.77 -1.25 -1.75 117.00 121.43 1uel n LEU 8 Ca 0.04 0.66 0.04 0.00 -0.03 0.00 0.00 56.01 56.72 1uel n LEU 8 Cb 0.58 -0.55 0.11 0.00 -2.33 0.00 0.00 43.42 41.23 1uel n LEU 8 CO 0.48 -0.52 0.59 0.00 -1.33 0.00 0.00 177.39 176.60 1uel n GLN 9 N -2.24 1.62 -1.23 3.23 6.02 -1.26 -4.93 117.38 118.59 1uel n GLN 9 Ca 0.02 -0.91 -0.08 0.00 -0.01 0.00 0.00 57.00 56.03 1uel n GLN 9 Cb 0.25 -1.23 -0.03 0.00 1.02 0.00 0.00 30.24 30.25 1uel n GLN 9 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 177.06 176.99 1uel n GLN 10 N 0.23 -1.01 -3.07 -1.09 7.27 -0.72 -5.02 117.38 113.97 1uel n GLN 10 Ca 0.08 0.70 -0.29 0.00 0.07 0.00 0.00 57.00 57.57 1uel n GLN 10 Cb 0.23 -4.69 -0.03 0.00 2.41 0.00 0.00 30.24 28.16 1uel n GLN 10 CO 0.00 0.00 0.00 -0.65 0.07 0.00 0.00 177.06 176.48 1uel s GLN 11 N -2.36 3.67 -0.01 3.69 -1.52 -1.26 -4.84 119.66 117.04 1uel s GLN 11 Ca 0.00 0.20 0.01 0.00 -1.95 0.00 0.00 55.36 53.62 1uel s GLN 11 Cb 0.00 -2.52 -0.00 0.00 -0.22 0.00 0.00 33.01 30.27 1uel s GLN 11 CO 0.00 0.07 -0.05 0.95 -0.25 0.00 0.00 175.29 176.01 1uel s THR 12 N -2.28 0.38 0.27 -0.19 -4.23 -1.26 -0.66 115.64 107.67 1uel s THR 12 Ca 0.47 -0.20 -0.00 0.00 -1.18 0.00 0.00 61.69 60.78 1uel s THR 12 Cb -0.10 -0.33 -0.03 0.00 1.34 0.00 0.00 72.50 73.38 1uel s THR 12 CO 0.32 0.11 0.27 -0.36 -0.54 0.00 0.00 174.62 174.43 1uel s PHE 13 N -0.07 1.23 0.00 3.99 0.08 -0.77 -5.00 117.98 117.45 1uel s PHE 13 Ca 0.01 -1.38 0.04 0.00 0.12 0.00 0.00 56.93 55.72 1uel s PHE 13 Cb -0.02 -0.44 -0.01 0.00 -0.57 0.00 0.00 43.02 41.97 1uel s PHE 13 CO -0.00 -0.83 -0.11 0.15 -0.10 0.00 0.00 175.22 174.32 1uel s LYS 14 N -3.75 0.89 -0.18 0.44 1.02 -1.26 -0.46 119.74 116.44 1uel s LYS 14 Ca 0.36 -0.47 -0.02 0.00 0.02 0.00 0.00 55.97 55.87 1uel s LYS 14 Cb 0.04 -0.86 0.05 0.00 -0.52 0.00 0.00 37.83 36.54 1uel s LYS 14 CO 0.18 0.23 0.01 0.42 -0.92 0.00 0.00 175.35 175.26 1uel s ILE 15 N -0.40 0.74 -0.58 2.17 -1.09 -0.27 -4.99 121.20 116.78 1uel s ILE 15 Ca 0.03 -0.60 -0.28 0.00 -2.23 0.00 0.00 60.65 57.58 1uel s ILE 15 Cb -0.05 -1.13 0.01 0.00 -1.58 0.00 0.00 42.46 39.71 1uel s ILE 15 CO -0.00 -0.10 1.43 -0.62 -1.23 0.00 0.00 174.94 174.42 1uel s ASP 16 N 1.77 6.08 0.13 3.58 2.15 -1.26 -1.18 116.67 127.94 1uel s ASP 16 Ca -0.01 0.23 0.11 0.00 0.43 0.00 0.00 52.55 53.31 1uel s ASP 16 Cb -0.17 -2.55 -0.04 0.00 -0.30 0.00 0.00 42.92 39.87 1uel s ASP 16 CO -0.07 -1.76 -0.25 -0.51 -0.17 0.00 0.00 175.17 172.41 1uel s ILE 17 N 6.21 2.37 -0.29 4.11 1.10 -0.09 -4.82 121.20 129.79 1uel s ILE 17 Ca 0.52 -1.72 -0.29 0.00 -0.51 0.00 0.00 60.65 58.64 1uel s ILE 17 Cb -0.11 -2.06 -0.01 0.00 0.15 0.00 0.00 42.46 40.43 1uel s ILE 17 CO 0.24 0.08 1.41 -1.81 -2.11 0.00 0.00 174.94 172.75 1uel s ASP 18 N -2.10 6.55 0.36 4.50 1.01 -1.26 -0.61 116.67 125.12 1uel s ASP 18 Ca 0.15 1.29 0.27 0.00 0.71 0.00 0.00 52.55 54.97 1uel s ASP 18 Cb -0.10 -2.54 1.08 0.00 1.01 0.00 0.00 42.92 42.37 1uel s ASP 18 CO 0.07 -1.17 1.81 1.55 0.21 0.00 0.00 175.17 177.64 1uel h PRO 19 N 9.86 0.00 0.00 8.23 0.13 -1.98 -1.83 132.00 146.41 1uel h PRO 19 Ca -0.28 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.85 1uel h PRO 19 Cb 1.11 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.24 1uel h PRO 19 CO 1.03 0.00 0.00 0.93 -0.23 0.00 0.00 178.00 179.73 1uel h GLU 20 N 0.00 0.00 -7.41 0.86 5.08 -1.99 -3.23 114.58 107.89 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 0.47 0.00 0.12 0.00 0.50 0.00 0.00 28.75 29.84 1uel h GLU 20 CO 0.00 0.00 0.24 -1.21 -1.00 0.00 0.00 179.01 177.04 1uel s GLU 21 N -3.42 1.22 0.65 2.33 0.41 -0.69 -4.90 118.70 114.30 1uel s GLU 21 Ca 0.04 -0.84 -0.01 0.00 -0.41 0.00 0.00 54.97 53.75 1uel s GLU 21 Cb 0.08 -2.13 0.08 0.00 -1.78 0.00 0.00 34.13 30.38 1uel s GLU 21 CO 0.56 -1.87 0.91 0.95 -0.49 0.00 0.00 175.26 175.33 1uel s THR 22 N -3.46 2.37 0.41 3.63 -4.23 -1.26 -2.54 115.64 110.56 1uel s THR 22 Ca 0.70 -0.56 0.07 0.00 -1.18 0.00 0.00 61.69 60.72 1uel s THR 22 Cb -0.04 -2.81 0.27 0.00 1.34 0.00 0.00 72.50 71.25 1uel s THR 22 CO 0.48 0.00 2.06 0.58 -0.54 0.00 0.00 174.62 177.20 1uel h VAL 23 N -0.32 1.10 -0.50 2.29 2.07 -1.22 -1.38 116.25 118.30 1uel h VAL 23 Ca -0.40 -0.19 0.04 0.00 0.82 0.00 0.00 66.70 66.97 1uel h VAL 23 Cb 1.29 0.51 -0.03 0.00 -1.52 0.00 0.00 31.29 31.53 1uel h VAL 23 CO 0.48 0.10 0.33 0.50 0.02 0.00 0.00 177.57 179.00 1uel h LYS 24 N 0.55 0.52 -0.26 1.57 3.64 -1.57 -1.93 116.57 119.10 1uel h LYS 24 Ca 0.15 -0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 59.34 1uel h LYS 24 Cb -0.06 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.64 1uel h LYS 24 CO -0.03 0.35 -0.48 0.00 -2.27 0.00 0.00 179.45 177.01 1uel h ALA 25 N 1.72 0.66 0.05 5.00 0.00 -1.55 -0.18 119.26 124.95 1uel h ALA 25 Ca 0.20 -0.49 0.02 0.00 0.00 0.00 0.00 54.91 54.65 1uel h ALA 25 Cb 0.13 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 17.79 1uel h ALA 25 CO -0.05 0.68 -0.23 1.25 0.00 0.00 0.00 179.25 180.90 1uel h LEU 26 N 0.55 -0.66 -0.83 0.00 5.85 -1.21 -1.30 115.31 117.71 1uel h LEU 26 Ca 0.03 0.09 0.16 0.00 0.84 0.00 0.00 57.88 58.99 1uel h LEU 26 Cb 1.04 0.26 -0.10 0.00 0.37 0.00 0.00 40.66 42.24 1uel h LEU 26 CO 0.10 -0.30 0.39 0.11 -0.34 0.00 0.00 178.44 178.40 1uel h LYS 27 N -0.38 0.52 -0.44 1.25 1.57 -1.30 -1.16 116.57 116.63 1uel h LYS 27 Ca 0.05 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1uel h LYS 27 Cb 0.44 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.61 1uel h LYS 27 CO -0.18 0.35 0.29 1.05 -0.57 0.00 0.00 179.45 180.39 1uel h GLU 28 N 0.54 0.59 -0.35 3.15 4.11 -0.43 0.09 114.58 122.27 1uel h GLU 28 Ca 0.46 -0.04 -0.13 0.00 0.07 0.00 0.00 59.36 59.73 1uel h GLU 28 Cb 0.71 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.81 1uel h GLU 28 CO -0.40 0.40 -0.29 -0.22 0.07 0.00 0.00 179.01 178.57 1uel h LYS 29 N 0.59 0.75 0.13 1.06 1.63 -0.77 -0.33 116.57 119.64 1uel h LYS 29 Ca 0.16 -0.34 -0.00 0.00 -0.85 0.00 0.00 60.65 59.62 1uel h LYS 29 Cb -0.05 -0.02 -0.00 0.00 -0.60 0.00 0.00 32.23 31.56 1uel h LYS 29 CO -0.03 0.95 -0.08 0.82 -3.45 0.00 0.00 179.45 177.65 1uel h ILE 30 N 0.64 0.82 -0.48 2.00 2.04 -1.10 -1.08 117.51 120.36 1uel h ILE 30 Ca 0.08 0.00 0.05 0.00 1.00 0.00 0.00 64.86 65.99 1uel h ILE 30 Cb 0.82 0.82 -0.05 0.00 -0.74 0.00 0.00 36.82 37.66 1uel h ILE 30 CO 0.07 0.00 0.20 -0.08 0.00 0.00 0.00 178.15 178.34 1uel h GLU 31 N -0.21 0.38 -0.12 2.37 4.22 -0.80 0.07 114.58 120.49 1uel h GLU 31 Ca -0.01 -0.02 0.01 0.00 0.08 0.00 0.00 59.36 59.42 1uel h GLU 31 Cb 0.18 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.33 1uel h GLU 31 CO 0.01 0.25 0.05 1.03 -2.18 0.00 0.00 179.01 178.16 1uel h SER 32 N 0.39 0.06 0.46 1.04 0.87 -0.97 -1.11 113.55 114.29 1uel h SER 32 Ca 0.22 0.01 -0.02 0.00 -1.23 0.00 0.00 61.79 60.77 1uel h SER 32 Cb 0.19 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.15 1uel h SER 32 CO -0.20 0.05 -0.22 -0.08 -0.53 0.00 0.00 176.83 175.86 1uel h GLU 33 N 0.11 -0.59 0.00 2.24 4.57 -0.94 -3.35 114.58 116.61 1uel h GLU 33 Ca 0.05 0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.27 1uel h GLU 33 Cb 0.02 0.14 0.00 0.00 -0.16 0.00 0.00 28.75 28.75 1uel h GLU 33 CO -0.05 -0.31 0.00 0.87 -1.18 0.00 0.00 179.01 178.34 1uel h LYS 34 N -1.06 0.00 0.00 1.92 1.79 -1.08 -3.50 116.57 114.64 1uel h LYS 34 Ca -0.06 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.41 1uel h LYS 34 Cb 0.56 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.21 1uel h LYS 34 CO 0.10 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.88 1uel n GLY 35 N 0.97 -1.05 0.21 3.86 0.00 -0.43 -4.57 105.19 104.19 1uel n GLY 35 Ca 0.04 -1.31 0.15 0.00 0.00 0.00 0.00 46.02 44.90 1uel n GLY 35 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1uel h LYS 36 N 0.00 0.00 -0.52 1.61 2.10 -1.76 -1.26 116.57 116.73 1uel h LYS 36 Ca 0.00 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.63 1uel h LYS 36 Cb 0.00 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.31 1uel h LYS 36 CO 0.00 0.00 0.25 0.22 -2.00 0.00 0.00 179.45 177.92 1uel h ASP 37 N 0.00 0.69 0.09 7.07 3.58 -1.92 -2.62 116.42 123.30 1uel h ASP 37 Ca 0.00 -0.13 -0.16 0.00 0.42 0.00 0.00 57.03 57.16 1uel h ASP 37 Cb 0.30 -0.18 0.01 0.00 1.72 0.00 0.00 39.33 41.18 1uel h ASP 37 CO 0.00 0.63 -0.74 0.00 -2.88 0.00 0.00 179.24 176.25 1uel h ALA 38 N 1.09 0.01 -2.27 -0.78 0.00 -1.62 -3.43 119.26 112.26 1uel h ALA 38 Ca 0.18 -0.76 -0.58 0.00 0.00 0.00 0.00 54.91 53.75 1uel h ALA 38 Cb 0.12 0.20 -0.39 0.00 0.00 0.00 0.00 17.79 17.73 1uel h ALA 38 CO -0.02 0.39 -0.99 1.19 0.00 0.00 0.00 179.25 179.82 1uel n PHE 39 N -4.25 -0.33 -2.29 0.00 3.01 -0.55 -4.96 117.46 108.10 1uel n PHE 39 Ca -0.16 -3.48 -0.39 0.00 1.01 0.00 0.00 57.45 54.42 1uel n PHE 39 Cb 0.73 -0.03 -0.02 0.00 -0.01 0.00 0.00 39.48 40.15 1uel n PHE 39 CO 0.00 0.00 0.00 -1.25 1.01 0.00 0.00 176.76 176.52 1uel s PRO 40 N -0.55 4.24 0.21 -1.08 0.04 -0.99 -3.98 135.00 132.89 1uel s PRO 40 Ca 0.33 1.92 -0.09 0.00 0.04 0.00 0.00 61.00 63.20 1uel s PRO 40 Cb 0.08 -2.87 0.31 0.00 0.04 0.00 0.00 34.50 32.06 1uel s PRO 40 CO -0.16 -0.18 1.71 0.28 0.04 0.00 0.00 177.00 178.69 1uel h VAL 41 N 2.65 0.65 0.00 -0.36 2.07 -1.89 -0.80 116.25 118.56 1uel h VAL 41 Ca -0.48 -0.10 0.00 0.00 0.82 0.00 0.00 66.70 66.94 1uel h VAL 41 Cb 1.23 0.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.33 1uel h VAL 41 CO 0.64 0.05 0.00 0.00 0.02 0.00 0.00 177.57 178.28 1uel h ALA 42 N 1.48 1.00 0.00 1.67 0.00 -1.98 -3.12 119.26 118.32 1uel h ALA 42 Ca 0.33 0.00 -0.20 0.00 0.00 0.00 0.00 54.91 55.03 1uel h ALA 42 Cb 0.48 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.23 1uel h ALA 42 CO -0.40 0.00 -2.10 0.41 0.00 0.00 0.00 179.25 177.16 1uel n GLY 43 N -0.29 -0.89 3.77 0.00 0.00 -0.53 -5.00 105.19 102.25 1uel n GLY 43 Ca 0.00 -0.36 -0.40 0.00 0.00 0.00 0.00 46.02 45.26 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 -2.78 3.92 0.00 1.61 -0.21 -0.42 -0.89 119.66 120.88 1uel s GLN 44 Ca -0.08 2.36 0.04 0.00 0.02 0.00 0.00 55.36 57.70 1uel s GLN 44 Cb 0.08 -2.79 -0.01 0.00 1.00 0.00 0.00 33.01 31.29 1uel s GLN 44 CO 0.76 -0.61 -0.13 0.15 -2.12 0.00 0.00 175.29 173.34 1uel s LYS 45 N -2.25 1.03 -0.10 2.91 1.02 0.05 -4.92 119.74 117.47 1uel s LYS 45 Ca 0.57 -0.56 0.02 0.00 0.02 0.00 0.00 55.97 56.02 1uel s LYS 45 Cb -0.42 -1.00 0.01 0.00 -0.52 0.00 0.00 37.83 35.89 1uel s LYS 45 CO 0.55 0.27 -0.16 -0.51 -0.92 0.00 0.00 175.35 174.58 1uel s LEU 46 N -0.56 1.76 -0.06 3.17 2.01 -1.26 -1.46 118.68 122.27 1uel s LEU 46 Ca 0.04 -0.41 0.00 0.00 0.01 0.00 0.00 54.13 53.77 1uel s LEU 46 Cb -0.06 -1.07 0.02 0.00 0.01 0.00 0.00 46.19 45.10 1uel s LEU 46 CO 0.00 0.04 -0.04 -0.63 1.01 0.00 0.00 176.35 176.73 1uel s ILE 47 N 0.80 0.58 0.04 -0.59 1.09 -0.27 -0.47 121.20 122.38 1uel s ILE 47 Ca -0.11 -0.09 0.04 0.00 -1.10 0.00 0.00 60.65 59.39 1uel s ILE 47 Cb -0.16 -0.64 -0.02 0.00 -1.06 0.00 0.00 42.46 40.58 1uel s ILE 47 CO 0.02 0.26 -0.13 -0.47 -0.10 0.00 0.00 174.94 174.51 1uel s TYR 48 N 1.28 1.14 -0.93 3.97 5.04 -0.44 -1.14 117.35 126.28 1uel s TYR 48 Ca -0.05 -0.37 0.00 0.00 -2.44 0.00 0.00 57.07 54.21 1uel s TYR 48 Cb -0.14 -0.67 0.00 0.00 0.35 0.00 0.00 41.96 41.50 1uel s TYR 48 CO -0.02 0.03 0.00 0.00 -1.34 0.00 0.00 175.55 174.21 1uel n ALA 49 N 1.82 -0.78 -1.04 3.97 0.00 -1.26 -0.83 120.51 122.38 1uel n ALA 49 Ca -0.19 0.09 -0.02 0.00 0.00 0.00 0.00 53.44 53.33 1uel n ALA 49 Cb 0.55 -1.37 -0.01 0.00 0.00 0.00 0.00 19.45 18.62 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 -0.75 0.50 3.13 0.00 0.00 -1.26 -5.04 105.19 101.77 1uel n GLY 50 Ca -0.13 -0.27 -0.27 0.00 0.00 0.00 0.00 46.02 45.35 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 -1.07 1.92 0.04 1.61 1.02 -0.01 -5.12 119.74 118.13 1uel s LYS 51 Ca 0.00 -0.61 -0.31 0.00 0.02 0.00 0.00 55.97 55.08 1uel s LYS 51 Cb 0.00 -1.62 -0.07 0.00 -0.52 0.00 0.00 37.83 35.63 1uel s LYS 51 CO 0.00 0.20 1.44 0.42 -0.92 0.00 0.00 175.35 176.49 1uel s ILE 52 N 0.18 3.49 -0.09 2.17 1.01 -1.26 -1.32 121.20 125.38 1uel s ILE 52 Ca -0.07 0.95 -0.30 0.00 0.00 0.00 0.00 60.65 61.23 1uel s ILE 52 Cb -0.13 -3.61 -0.04 0.00 0.01 0.00 0.00 42.46 38.69 1uel s ILE 52 CO 0.03 0.02 1.54 -0.76 0.00 0.00 0.00 174.94 175.77 1uel s LEU 53 N 2.08 4.28 0.00 2.97 1.43 0.37 -4.95 118.68 124.87 1uel s LEU 53 Ca 0.66 2.08 -0.30 0.00 -1.03 0.00 0.00 54.13 55.53 1uel s LEU 53 Cb -0.34 -3.53 -0.06 0.00 0.03 0.00 0.00 46.19 42.28 1uel s LEU 53 CO 0.28 -0.88 1.46 0.20 0.23 0.00 0.00 176.35 177.65 1uel s ASN 54 N 2.93 6.79 0.19 2.29 0.01 -1.26 -4.73 114.94 121.16 1uel s ASN 54 Ca 0.68 2.18 -0.16 0.00 -0.71 0.00 0.00 52.86 54.85 1uel s ASN 54 Cb -0.30 -2.56 0.15 0.00 0.41 0.00 0.00 41.25 38.96 1uel s ASN 54 CO 0.25 -0.77 1.64 0.44 -1.51 0.00 0.00 177.10 177.16 1uel h ASP 55 N 8.05 -0.54 1.22 -1.22 5.19 -1.94 -1.86 116.42 125.32 1uel h ASP 55 Ca -0.38 0.16 0.00 0.00 -0.62 0.00 0.00 57.03 56.18 1uel h ASP 55 Cb 1.18 0.34 0.00 0.00 0.18 0.00 0.00 39.33 41.03 1uel h ASP 55 CO 0.91 -0.19 0.00 -0.67 -3.12 0.00 0.00 179.24 176.18 1uel n ASP 56 N -5.37 0.77 -4.83 6.45 2.03 -1.26 -1.55 116.55 112.78 1uel n ASP 56 Ca 0.04 0.61 -0.33 0.00 0.52 0.00 0.00 54.79 55.63 1uel n ASP 56 Cb 0.28 -0.80 -0.07 0.00 -0.72 0.00 0.00 41.12 39.81 1uel n ASP 56 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 1uel s THR 57 N -3.18 4.52 0.58 5.18 2.01 -0.70 -4.85 115.64 119.20 1uel s THR 57 Ca 0.08 1.25 -0.15 0.00 0.31 0.00 0.00 61.69 63.19 1uel s THR 57 Cb 0.11 -3.61 -0.05 0.00 0.01 0.00 0.00 72.50 68.97 1uel s THR 57 CO 0.53 -0.26 1.03 0.00 -0.69 0.00 0.00 174.62 175.23 1uel s ALA 58 N -2.09 2.89 0.37 7.40 0.00 -1.26 -1.60 121.76 127.47 1uel s ALA 58 Ca 0.58 0.23 0.10 0.00 0.00 0.00 0.00 51.96 52.88 1uel s ALA 58 Cb -0.10 -3.17 0.73 0.00 0.00 0.00 0.00 23.12 20.58 1uel s ALA 58 CO 0.15 -0.64 1.86 -0.07 0.00 0.00 0.00 175.76 177.06 1uel h LEU 59 N 0.39 0.14 -1.02 0.00 3.38 -1.61 -2.77 115.31 113.82 1uel h LEU 59 Ca -0.46 -0.04 0.25 0.00 0.09 0.00 0.00 57.88 57.72 1uel h LEU 59 Cb 1.20 -0.04 -0.12 0.00 0.09 0.00 0.00 40.66 41.79 1uel h LEU 59 CO 0.59 0.41 0.60 0.50 0.09 0.00 0.00 178.44 180.63 1uel h LYS 60 N 0.13 0.55 0.00 1.13 3.64 -1.84 -2.62 116.57 117.57 1uel h LYS 60 Ca 0.02 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1uel h LYS 60 Cb 0.53 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.23 1uel h LYS 60 CO 0.04 0.37 0.00 0.93 -2.27 0.00 0.00 179.45 178.51 1uel h GLU 61 N 0.57 0.00 -0.01 1.90 4.39 -1.86 -2.55 114.58 117.02 1uel h GLU 61 Ca 0.64 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.34 1uel h GLU 61 Cb 1.25 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.90 1uel h GLU 61 CO -0.47 0.00 -0.03 0.66 -1.16 0.00 0.00 179.01 178.01 1uel n TYR 62 N -2.52 0.00 -4.22 4.33 4.01 -0.99 -5.03 117.16 112.75 1uel n TYR 62 Ca 0.00 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.38 1uel n TYR 62 Cb 0.16 0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 39.16 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 0.16 -3.13 -1.76 -0.72 5.02 -0.96 -4.91 118.16 111.86 1uel n LYS 63 Ca 0.03 0.37 -0.41 0.00 -2.02 0.00 0.00 58.31 56.28 1uel n LYS 63 Cb 0.15 -5.11 -0.01 0.00 -0.02 0.00 0.00 35.03 30.04 1uel n LYS 63 CO 0.00 0.00 0.00 -0.89 -0.52 0.00 0.00 177.40 175.99 1uel n ILE 64 N -4.36 1.43 -3.86 -0.18 5.41 -1.26 -5.03 119.36 111.50 1uel n ILE 64 Ca 0.08 -0.36 -0.21 0.00 1.00 0.00 0.00 62.75 63.26 1uel n ILE 64 Cb 0.49 -1.97 -0.03 0.00 -0.71 0.00 0.00 39.64 37.42 1uel n ILE 64 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1uel s ASP 65 N 0.23 5.64 0.01 4.38 2.15 -1.26 -5.05 116.67 122.78 1uel s ASP 65 Ca 0.59 -0.28 -0.08 0.00 0.43 0.00 0.00 52.55 53.22 1uel s ASP 65 Cb -0.49 -1.28 -0.30 0.00 -0.30 0.00 0.00 42.92 40.55 1uel s ASP 65 CO 0.55 -0.23 0.91 -0.33 -0.17 0.00 0.00 175.17 175.90 1uel h GLU 66 N 1.24 0.35 0.14 4.34 5.08 -1.96 -3.38 114.58 120.39 1uel h GLU 66 Ca -0.47 -0.60 -0.30 0.00 -1.00 0.00 0.00 59.36 56.99 1uel h GLU 66 Cb 1.25 0.22 0.03 0.00 0.50 0.00 0.00 28.75 30.74 1uel h GLU 66 CO 0.58 1.25 -1.28 0.87 -1.00 0.00 0.00 179.01 179.44 1uel h LYS 67 N 0.10 0.56 -7.42 2.33 1.57 -1.98 -3.31 116.57 108.41 1uel h LYS 67 Ca -0.24 -0.79 -0.48 0.00 -1.87 0.00 0.00 60.65 57.27 1uel h LYS 67 Cb 2.06 0.27 0.13 0.00 0.08 0.00 0.00 32.23 34.76 1uel h LYS 67 CO 0.20 1.36 0.30 -0.80 -0.57 0.00 0.00 179.45 179.94 1uel s ASN 68 N -7.41 3.94 0.14 0.86 0.01 -1.26 -4.96 114.94 106.26 1uel s ASN 68 Ca -0.08 1.22 0.09 0.00 -0.71 0.00 0.00 52.86 53.38 1uel s ASN 68 Cb 0.06 -1.90 -0.04 0.00 0.41 0.00 0.00 41.25 39.78 1uel s ASN 68 CO 0.93 -2.31 -0.17 0.72 -1.51 0.00 0.00 177.10 174.76 1uel s PHE 69 N -3.15 2.54 0.22 2.20 -0.71 -1.26 -4.02 117.98 113.79 1uel s PHE 69 Ca 0.62 -0.26 0.05 0.00 -1.04 0.00 0.00 56.93 56.31 1uel s PHE 69 Cb -0.15 -1.32 -0.03 0.00 -1.21 0.00 0.00 43.02 40.31 1uel s PHE 69 CO 0.54 0.43 0.26 0.54 -1.34 0.00 0.00 175.22 175.65 1uel s VAL 70 N -1.31 4.88 -0.22 -2.49 0.11 -0.12 -4.92 120.40 116.33 1uel s VAL 70 Ca 0.20 -1.09 -0.07 0.00 -2.93 0.00 0.00 61.98 58.09 1uel s VAL 70 Cb -0.10 -3.60 -0.03 0.00 -1.53 0.00 0.00 36.38 31.11 1uel s VAL 70 CO 0.11 -0.26 0.06 -0.69 -3.33 0.00 0.00 175.10 170.99 1uel s VAL 71 N -1.96 4.46 -0.11 2.04 1.01 -0.30 -1.16 120.40 124.38 1uel s VAL 71 Ca 0.33 -0.14 -0.04 0.00 0.00 0.00 0.00 61.98 62.14 1uel s VAL 71 Cb -0.09 -3.05 -0.04 0.00 0.00 0.00 0.00 36.38 33.21 1uel s VAL 71 CO 0.27 0.39 0.04 0.54 0.00 0.00 0.00 175.10 176.34 1uel s VAL 72 N 1.07 4.67 0.12 2.92 0.11 -0.61 -1.11 120.40 127.57 1uel s VAL 72 Ca 0.04 -0.10 0.00 0.00 -2.93 0.00 0.00 61.98 58.99 1uel s VAL 72 Cb -0.14 -3.01 -0.04 0.00 -1.53 0.00 0.00 36.38 31.66 1uel s VAL 72 CO 0.03 0.58 0.01 0.00 -3.33 0.00 0.00 175.10 172.39 1uel s MET 73 N -0.67 0.90 -0.19 1.54 0.23 -0.54 -3.90 119.30 116.68 1uel s MET 73 Ca 0.11 -1.41 -0.02 0.00 -1.03 0.00 0.00 55.69 53.35 1uel s MET 73 Cb -0.12 0.04 0.05 0.00 -1.53 0.00 0.00 34.83 33.28 1uel s MET 73 CO 0.02 -0.16 0.00 0.54 -2.03 0.00 0.00 175.02 173.39 1uel s VAL 74 N -3.86 0.79 0.18 5.16 0.11 -1.26 -0.77 120.40 120.75 1uel s VAL 74 Ca 0.19 -0.63 -0.21 0.00 -2.93 0.00 0.00 61.98 58.41 1uel s VAL 74 Cb 0.07 -1.17 -0.08 0.00 -1.53 0.00 0.00 36.38 33.67 1uel s VAL 74 CO -0.01 -0.09 0.70 0.42 -3.33 0.00 0.00 175.10 172.79 1uel s THR 75 N 1.75 4.57 0.25 5.04 -4.23 -0.07 -4.97 115.64 117.97 1uel s THR 75 Ca -0.01 1.34 -0.19 0.00 -1.18 0.00 0.00 61.69 61.65 1uel s THR 75 Cb -0.17 -3.92 0.02 0.00 1.34 0.00 0.00 72.50 69.77 1uel s THR 75 CO -0.07 0.34 0.63 -1.59 -0.54 0.00 0.00 174.62 173.39 1uel s LYS 76 N -1.65 1.63 1.20 3.99 -2.85 -1.26 -4.83 119.74 115.98 1uel s LYS 76 Ca 0.39 -0.97 -0.15 0.00 -1.00 0.00 0.00 55.97 54.24 1uel s LYS 76 Cb -0.18 0.57 0.27 0.00 -2.06 0.00 0.00 37.83 36.42 1uel s LYS 76 CO 0.22 -0.73 0.76 -2.30 0.10 0.00 0.00 175.35 173.40 1uel n PRO 77 N -0.42 -2.60 0.19 1.78 -0.02 -1.26 -4.94 135.00 127.73 1uel n PRO 77 Ca -0.06 -0.74 0.14 0.00 -2.02 0.00 0.00 63.50 60.82 1uel n PRO 77 Cb 0.61 -2.02 0.55 0.00 -0.02 0.00 0.00 33.50 32.61 1uel n PRO 77 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 1uel h LYS 78 N -2.69 0.00 -7.62 -0.52 1.79 -2.05 -3.44 116.57 102.03 1uel h LYS 78 Ca -0.60 0.00 -0.46 0.00 -2.18 0.00 0.00 60.65 57.41 1uel h LYS 78 Cb 1.34 0.00 0.12 0.00 -1.58 0.00 0.00 32.23 32.10 1uel h LYS 78 CO 0.45 0.00 0.39 0.00 -1.08 0.00 0.00 179.45 179.21 1uel s ALA 79 N -3.43 2.38 -0.76 3.86 0.00 -1.26 -4.65 121.76 117.90 1uel s ALA 79 Ca 0.04 -0.72 -0.02 0.00 0.00 0.00 0.00 51.96 51.26 1uel s ALA 79 Cb 0.09 -2.94 0.00 0.00 0.00 0.00 0.00 23.12 20.27 1uel s ALA 79 CO 0.48 -1.95 0.65 0.28 0.00 0.00 0.00 175.76 175.22 1uel n VAL 80 N -3.50 -7.12 -4.28 0.00 0.31 -1.26 -5.04 118.33 97.43 1uel n VAL 80 Ca 0.09 -0.09 -0.16 0.00 -0.01 0.00 0.00 64.34 64.17 1uel n VAL 80 Cb 0.60 -5.15 -0.10 0.00 -0.91 0.00 0.00 33.84 28.29 1uel n VAL 80 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 1uel s SER 81 N -2.94 0.92 0.94 4.52 0.01 -1.26 -5.02 113.70 110.86 1uel s SER 81 Ca 0.02 -1.45 -0.11 0.00 1.31 0.00 0.00 55.95 55.72 1uel s SER 81 Cb -0.00 0.33 0.16 0.00 0.21 0.00 0.00 66.02 66.71 1uel s SER 81 CO 0.82 -0.83 1.10 0.42 0.41 0.00 0.00 173.24 175.15 1uel s THR 82 N -3.85 2.42 0.96 1.44 -4.23 -1.26 -5.03 115.64 106.09 1uel s THR 82 Ca 0.38 0.14 -0.12 0.00 -1.18 0.00 0.00 61.69 60.90 1uel s THR 82 Cb 0.06 -2.37 0.07 0.00 1.34 0.00 0.00 72.50 71.61 1uel s THR 82 CO 0.15 -0.18 0.56 -2.65 -0.54 0.00 0.00 174.62 171.96 1uel n PRO 83 N -4.17 -0.46 -0.94 3.99 -0.02 -1.26 -5.02 135.00 127.12 1uel n PRO 83 Ca 0.08 -0.09 -0.30 0.00 -2.02 0.00 0.00 63.50 61.17 1uel n PRO 83 Cb 0.54 -1.97 0.15 0.00 -0.02 0.00 0.00 33.50 32.20 1uel n PRO 83 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel s ALA 84 N -2.44 1.48 -1.73 3.55 0.00 -1.26 -4.94 121.76 116.42 1uel s ALA 84 Ca 0.59 0.29 0.20 0.00 0.00 0.00 0.00 51.96 53.04 1uel s ALA 84 Cb -0.21 -3.33 1.09 0.00 0.00 0.00 0.00 23.12 20.67 1uel s ALA 84 CO 0.65 -2.53 1.59 -0.35 0.00 0.00 0.00 175.76 175.12 1uel n PRO 85 N -4.05 0.46 -4.09 0.00 -0.04 -1.26 -4.74 135.00 121.29 1uel n PRO 85 Ca 0.09 0.05 -0.10 0.00 -0.04 0.00 0.00 63.50 63.50 1uel n PRO 85 Cb 0.53 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 32.40 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1uel s ALA 86 N -2.27 0.57 -0.27 0.55 0.00 -1.26 -5.08 121.76 114.00 1uel s ALA 86 Ca 0.24 -1.28 0.24 0.00 0.00 0.00 0.00 51.96 51.16 1uel s ALA 86 Cb 0.13 0.97 0.53 0.00 0.00 0.00 0.00 23.12 24.76 1uel s ALA 86 CO 0.26 -0.58 1.67 1.79 0.00 0.00 0.00 175.76 178.90 1uel h THR 87 N 2.68 0.14 -0.72 0.00 1.35 -2.01 -3.36 112.91 110.99 1uel h THR 87 Ca -0.34 -1.07 0.06 0.00 -0.55 0.00 0.00 66.41 64.52 1uel h THR 87 Cb 1.22 1.95 -0.06 0.00 -1.73 0.00 0.00 68.15 69.53 1uel h THR 87 CO 0.53 0.07 0.41 0.25 -0.25 0.00 0.00 175.52 176.53 1uel h LEU 88 N 0.00 0.62 -0.49 3.87 5.85 -1.97 -1.32 115.31 121.86 1uel h LEU 88 Ca -0.00 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.75 1uel h LEU 88 Cb 0.94 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.88 1uel h LEU 88 CO 0.01 0.39 0.00 -0.62 -0.34 0.00 0.00 178.44 177.88 1uel n GLU 89 N -4.75 0.06 -0.06 1.25 4.71 -1.26 -1.30 120.64 119.29 1uel n GLU 89 Ca 0.10 0.49 0.04 0.00 -0.01 0.00 0.00 57.16 57.78 1uel n GLU 89 Cb 0.18 -1.67 0.08 0.00 -1.01 0.00 0.00 31.44 29.01 1uel n GLU 89 CO 0.00 0.00 0.00 0.72 0.09 0.00 0.00 177.13 177.94 1uel n HIS 90 N -1.80 0.17 -1.05 -0.32 8.25 -0.52 -4.63 115.22 115.32 1uel n HIS 90 Ca 0.00 -0.23 0.01 0.00 -0.26 0.00 0.00 57.72 57.24 1uel n HIS 90 Cb 0.06 -0.01 0.01 0.00 1.12 0.00 0.00 29.99 31.17 1uel n HIS 90 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1uel n HIS 91 N 0.41 0.00 -1.13 4.41 -0.00 -0.42 -5.06 115.22 113.43 1uel n HIS 91 Ca 0.07 -0.15 -0.18 0.00 -0.00 0.00 0.00 57.72 57.46 1uel n HIS 91 Cb 0.30 -0.03 0.14 0.00 -0.00 0.00 0.00 29.99 30.40 1uel n HIS 91 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 1uel n HIS 92 N -0.18 -3.73 0.13 1.57 -0.00 -0.62 -4.91 115.22 107.48 1uel n HIS 92 Ca 0.01 -0.63 0.01 0.00 -0.00 0.00 0.00 57.72 57.11 1uel n HIS 92 Cb 0.51 -0.65 0.06 0.00 -0.00 0.00 0.00 29.99 29.92 1uel n HIS 92 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1uel n HIS 93 N -3.55 0.00 0.29 1.57 8.25 -1.26 -2.69 115.22 117.83 1uel n HIS 93 Ca 0.09 0.00 0.17 0.00 -0.26 0.00 0.00 57.72 57.73 1uel n HIS 93 Cb 0.35 -0.03 0.86 0.00 1.12 0.00 0.00 29.99 32.28 1uel n HIS 93 CO 0.00 0.00 0.00 1.12 0.64 0.00 0.00 176.34 178.10 1uel h HIS 94 N 0.00 0.00 0.00 4.41 2.07 -1.99 -3.56 115.15 116.08 1uel h HIS 94 Ca 0.00 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.52 1uel h HIS 94 Cb 0.00 0.00 0.00 0.00 2.57 0.00 0.00 27.41 29.98 1uel h HIS 94 CO 0.00 0.00 0.00 1.58 -3.07 0.00 0.00 177.93 176.44