#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 4.00 0.24 2.12 -0.21 -1.26 -0.79 119.66 123.77 1uel s GLN 2 Ca 0.00 -2.76 -0.30 0.00 0.02 0.00 0.00 55.36 52.32 1uel s GLN 2 Cb 0.00 -4.70 -0.09 0.00 1.00 0.00 0.00 33.01 29.21 1uel s GLN 2 CO 0.00 -1.44 1.33 0.08 -2.12 0.00 0.00 175.29 173.14 1uel s VAL 3 N 0.16 2.98 0.03 1.09 1.01 -0.28 -4.55 120.40 120.84 1uel s VAL 3 Ca 0.32 0.85 -0.28 0.00 0.00 0.00 0.00 61.98 62.87 1uel s VAL 3 Cb -0.08 -3.54 -0.05 0.00 0.00 0.00 0.00 36.38 32.72 1uel s VAL 3 CO -0.06 0.15 0.87 -0.89 0.00 0.00 0.00 175.10 175.17 1uel s THR 4 N -0.25 4.75 0.08 3.92 2.01 -1.23 -0.78 115.64 124.14 1uel s THR 4 Ca 0.55 1.84 0.04 0.00 0.31 0.00 0.00 61.69 64.43 1uel s THR 4 Cb -0.38 -4.22 -0.04 0.00 0.01 0.00 0.00 72.50 67.87 1uel s THR 4 CO 0.43 0.28 0.02 -0.76 -0.69 0.00 0.00 174.62 173.90 1uel s LEU 5 N 0.38 3.57 -0.01 4.42 2.01 0.11 -0.79 118.68 128.37 1uel s LEU 5 Ca 0.44 -0.11 0.01 0.00 0.01 0.00 0.00 54.13 54.48 1uel s LEU 5 Cb -0.21 -2.27 0.01 0.00 0.01 0.00 0.00 46.19 43.73 1uel s LEU 5 CO 0.26 0.18 -0.02 -0.75 1.01 0.00 0.00 176.35 177.03 1uel s LYS 6 N -2.27 0.23 0.33 1.70 2.20 -0.39 -1.30 119.74 120.24 1uel s LYS 6 Ca 0.26 -0.03 0.06 0.00 -0.36 0.00 0.00 55.97 55.90 1uel s LYS 6 Cb -0.12 -0.28 -0.01 0.00 -1.51 0.00 0.00 37.83 35.91 1uel s LYS 6 CO 0.19 -0.01 0.48 0.95 -0.36 0.00 0.00 175.35 176.60 1uel s THR 7 N 0.29 4.19 -0.30 3.43 -4.23 0.06 -1.36 115.64 117.72 1uel s THR 7 Ca -0.03 -0.95 0.26 0.00 -1.18 0.00 0.00 61.69 59.79 1uel s THR 7 Cb -0.05 -3.46 0.27 0.00 1.34 0.00 0.00 72.50 70.60 1uel s THR 7 CO -0.01 -0.19 1.77 -0.07 -0.54 0.00 0.00 174.62 175.59 1uel h LEU 8 N 0.88 0.00 -0.20 4.79 3.38 -1.90 -1.08 115.31 121.18 1uel h LEU 8 Ca -0.46 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.51 1uel h LEU 8 Cb 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 1uel h LEU 8 CO 0.54 0.00 0.00 0.00 0.09 0.00 0.00 178.44 179.07 1uel n GLN 9 N -2.41 1.13 -1.82 1.13 6.02 -1.26 -4.91 117.38 115.26 1uel n GLN 9 Ca 0.01 -0.20 -0.18 0.00 -0.01 0.00 0.00 57.00 56.62 1uel n GLN 9 Cb 0.21 -1.21 -0.05 0.00 1.02 0.00 0.00 30.24 30.20 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 -0.50 -1.34 -3.01 -1.09 6.02 -0.41 -5.03 117.38 112.02 1uel n GLN 10 Ca 0.10 1.06 -0.31 0.00 -0.01 0.00 0.00 57.00 57.83 1uel n GLN 10 Cb 0.09 -5.42 -0.04 0.00 1.02 0.00 0.00 30.24 25.89 1uel n GLN 10 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 1uel s GLN 11 N -4.03 3.86 0.03 -1.09 -0.21 -1.26 -4.84 119.66 112.12 1uel s GLN 11 Ca 0.00 0.52 0.04 0.00 0.02 0.00 0.00 55.36 55.93 1uel s GLN 11 Cb 0.00 -2.43 -0.02 0.00 1.00 0.00 0.00 33.01 31.56 1uel s GLN 11 CO 0.00 0.06 -0.11 0.95 -2.12 0.00 0.00 175.29 174.07 1uel s THR 12 N -2.19 0.85 0.18 -0.19 -4.23 -1.26 -0.76 115.64 108.03 1uel s THR 12 Ca 0.52 -0.81 0.01 0.00 -1.18 0.00 0.00 61.69 60.22 1uel s THR 12 Cb -0.10 -0.78 -0.00 0.00 1.34 0.00 0.00 72.50 72.96 1uel s THR 12 CO 0.25 -0.02 0.22 0.49 -0.54 0.00 0.00 174.62 175.03 1uel n PHE 13 N 2.12 -0.80 -4.07 3.99 3.72 -0.42 -5.00 117.46 117.00 1uel n PHE 13 Ca -0.17 -1.28 -0.11 0.00 -0.05 0.00 0.00 57.45 55.83 1uel n PHE 13 Cb 0.55 0.25 -0.11 0.00 -0.94 0.00 0.00 39.48 39.23 1uel n PHE 13 CO 0.00 0.00 0.00 -1.59 -0.05 0.00 0.00 176.76 175.12 1uel s LYS 14 N -2.50 0.56 -0.15 -1.08 0.00 -1.26 -0.71 119.74 114.60 1uel s LYS 14 Ca 0.17 -0.91 -0.03 0.00 0.00 0.00 0.00 55.97 55.20 1uel s LYS 14 Cb -0.00 -0.13 0.05 0.00 0.00 0.00 0.00 37.83 37.75 1uel s LYS 14 CO 0.12 -0.01 0.03 0.42 0.00 0.00 0.00 175.35 175.92 1uel s ILE 15 N -2.19 0.38 -0.74 3.79 -1.09 0.04 -4.90 121.20 116.48 1uel s ILE 15 Ca -0.04 -0.27 -0.26 0.00 -2.23 0.00 0.00 60.65 57.85 1uel s ILE 15 Cb -0.04 -0.79 0.01 0.00 -1.58 0.00 0.00 42.46 40.05 1uel s ILE 15 CO -0.02 -0.06 1.55 1.51 -1.23 0.00 0.00 174.94 176.68 1uel s ASP 16 N 1.94 5.82 0.13 3.58 -4.77 -1.26 -1.12 116.67 120.98 1uel s ASP 16 Ca 0.01 -0.33 0.09 0.00 -3.30 0.00 0.00 52.55 49.02 1uel s ASP 16 Cb -0.15 -2.55 -0.04 0.00 -1.09 0.00 0.00 42.92 39.09 1uel s ASP 16 CO -0.07 -2.06 -0.21 -0.51 0.70 0.00 0.00 175.17 173.02 1uel s ILE 17 N 7.12 1.83 -0.36 2.11 1.10 0.03 -4.91 121.20 128.12 1uel s ILE 17 Ca 0.50 -1.70 -0.29 0.00 -0.51 0.00 0.00 60.65 58.65 1uel s ILE 17 Cb -0.08 -1.71 0.02 0.00 0.15 0.00 0.00 42.46 40.83 1uel s ILE 17 CO 0.13 -0.12 1.08 -1.81 -2.11 0.00 0.00 174.94 172.11 1uel s ASP 18 N -2.18 6.84 0.34 4.50 1.01 -1.26 -0.81 116.67 125.12 1uel s ASP 18 Ca 0.11 0.88 0.27 0.00 0.71 0.00 0.00 52.55 54.51 1uel s ASP 18 Cb -0.09 -2.54 1.00 0.00 1.01 0.00 0.00 42.92 42.30 1uel s ASP 18 CO 0.05 -0.97 1.79 1.55 0.21 0.00 0.00 175.17 177.80 1uel h PRO 19 N 8.40 0.00 0.00 8.23 0.13 -1.99 -2.19 132.00 144.58 1uel h PRO 19 Ca -0.21 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.92 1uel h PRO 19 Cb 1.06 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.19 1uel h PRO 19 CO 1.05 0.00 0.00 0.93 -0.23 0.00 0.00 178.00 179.75 1uel h GLU 20 N 0.00 0.00 -7.63 0.86 5.08 -1.98 -2.95 114.58 107.96 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 0.52 0.00 0.11 0.00 0.50 0.00 0.00 28.75 29.89 1uel h GLU 20 CO 0.00 0.00 0.39 -1.21 -1.00 0.00 0.00 179.01 177.19 1uel s GLU 21 N -3.38 1.66 0.69 2.33 0.41 -0.82 -4.84 118.70 114.74 1uel s GLU 21 Ca 0.05 -0.08 -0.03 0.00 -0.41 0.00 0.00 54.97 54.50 1uel s GLU 21 Cb 0.08 -1.95 0.09 0.00 -1.78 0.00 0.00 34.13 30.56 1uel s GLU 21 CO 0.59 -1.76 0.97 0.95 -0.49 0.00 0.00 175.26 175.52 1uel s THR 22 N -3.61 2.30 0.53 3.63 -4.23 -1.26 -2.27 115.64 110.73 1uel s THR 22 Ca 0.65 -0.49 0.23 0.00 -1.18 0.00 0.00 61.69 60.91 1uel s THR 22 Cb -0.09 -2.81 0.36 0.00 1.34 0.00 0.00 72.50 71.30 1uel s THR 22 CO 0.49 0.00 2.04 0.58 -0.54 0.00 0.00 174.62 177.20 1uel h VAL 23 N -0.48 0.77 -0.83 2.29 2.07 -1.68 -1.09 116.25 117.30 1uel h VAL 23 Ca -0.40 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.18 1uel h VAL 23 Cb 1.28 0.81 -0.05 0.00 -1.52 0.00 0.00 31.29 31.81 1uel h VAL 23 CO 0.48 0.00 0.54 0.50 0.02 0.00 0.00 177.57 179.11 1uel h LYS 24 N 0.00 0.90 -0.11 1.57 3.64 -1.85 -0.96 116.57 119.75 1uel h LYS 24 Ca 0.18 -0.05 -0.19 0.00 -1.27 0.00 0.00 60.65 59.31 1uel h LYS 24 Cb 0.72 -0.20 -0.00 0.00 -0.41 0.00 0.00 32.23 32.34 1uel h LYS 24 CO -0.00 0.59 -0.72 0.00 -2.27 0.00 0.00 179.45 177.05 1uel h ALA 25 N 1.55 0.53 0.18 5.00 0.00 -1.54 -0.71 119.26 124.27 1uel h ALA 25 Ca 0.35 -0.59 0.01 0.00 0.00 0.00 0.00 54.91 54.68 1uel h ALA 25 Cb 0.20 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 1uel h ALA 25 CO -0.12 0.73 -0.30 1.25 0.00 0.00 0.00 179.25 180.81 1uel h LEU 26 N 0.37 -0.83 -0.77 0.00 5.85 -1.30 -1.53 115.31 117.09 1uel h LEU 26 Ca -0.03 0.09 0.15 0.00 0.84 0.00 0.00 57.88 58.93 1uel h LEU 26 Cb 1.30 0.31 -0.10 0.00 0.37 0.00 0.00 40.66 42.54 1uel h LEU 26 CO 0.13 -0.40 0.30 0.11 -0.34 0.00 0.00 178.44 178.25 1uel h LYS 27 N -0.55 0.42 -0.37 1.25 1.57 -1.20 -1.40 116.57 116.29 1uel h LYS 27 Ca 0.02 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.80 1uel h LYS 27 Cb 0.55 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.73 1uel h LYS 27 CO -0.13 0.28 0.16 1.05 -0.57 0.00 0.00 179.45 180.24 1uel h GLU 28 N 0.43 0.33 -0.30 3.15 4.11 -0.68 -0.64 114.58 120.99 1uel h GLU 28 Ca 0.43 -0.02 -0.13 0.00 0.07 0.00 0.00 59.36 59.71 1uel h GLU 28 Cb 0.67 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.83 1uel h GLU 28 CO -0.42 0.22 -0.36 -0.22 0.07 0.00 0.00 179.01 178.30 1uel h LYS 29 N 0.34 0.67 0.10 1.06 1.63 -0.81 -0.33 116.57 119.25 1uel h LYS 29 Ca 0.16 -0.33 -0.00 0.00 -0.85 0.00 0.00 60.65 59.63 1uel h LYS 29 Cb 0.09 -0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.72 1uel h LYS 29 CO -0.13 0.93 -0.07 0.82 -3.45 0.00 0.00 179.45 177.55 1uel h ILE 30 N 0.56 0.85 -0.38 2.00 2.04 -1.12 -0.81 117.51 120.66 1uel h ILE 30 Ca 0.06 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.93 1uel h ILE 30 Cb 0.88 0.85 -0.03 0.00 -0.74 0.00 0.00 36.82 37.79 1uel h ILE 30 CO 0.08 0.00 0.22 -0.08 0.00 0.00 0.00 178.15 178.37 1uel h GLU 31 N -0.17 0.44 -0.48 2.37 4.22 -0.96 -0.34 114.58 119.66 1uel h GLU 31 Ca -0.01 -0.03 0.04 0.00 0.08 0.00 0.00 59.36 59.45 1uel h GLU 31 Cb 0.15 -0.10 -0.04 0.00 0.50 0.00 0.00 28.75 29.26 1uel h GLU 31 CO 0.00 0.29 0.24 1.03 -2.18 0.00 0.00 179.01 178.40 1uel h SER 32 N 0.45 0.35 0.34 1.04 0.87 -0.98 -0.10 113.55 115.52 1uel h SER 32 Ca 0.15 0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.72 1uel h SER 32 Cb 0.01 -0.04 0.00 0.00 -0.44 0.00 0.00 62.40 61.93 1uel h SER 32 CO -0.07 0.25 -0.16 -0.08 -0.53 0.00 0.00 176.83 176.23 1uel h GLU 33 N 0.48 -0.44 0.00 2.24 4.57 -0.92 -3.37 114.58 117.13 1uel h GLU 33 Ca 0.21 0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.42 1uel h GLU 33 Cb 0.12 0.10 0.00 0.00 -0.16 0.00 0.00 28.75 28.81 1uel h GLU 33 CO -0.15 -0.12 -0.66 0.87 -1.18 0.00 0.00 179.01 177.77 1uel h LYS 34 N -0.93 0.00 0.00 1.92 1.79 -1.10 -3.51 116.57 114.74 1uel h LYS 34 Ca -0.05 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.42 1uel h LYS 34 Cb 0.52 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.17 1uel h LYS 34 CO 0.08 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.86 1uel n GLY 35 N 1.21 0.11 0.20 3.86 0.00 -0.05 -4.47 105.19 106.06 1uel n GLY 35 Ca 0.02 -1.62 0.03 0.00 0.00 0.00 0.00 46.02 44.45 1uel n GLY 35 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1uel h LYS 36 N 0.00 0.03 -0.22 1.61 1.57 -1.82 -1.40 116.57 116.34 1uel h LYS 36 Ca 0.00 -0.01 -0.10 0.00 -1.87 0.00 0.00 60.65 58.68 1uel h LYS 36 Cb 0.00 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.29 1uel h LYS 36 CO 0.00 0.33 -0.28 -0.44 -0.57 0.00 0.00 179.45 178.49 1uel h ASP 37 N 0.02 0.44 0.09 0.86 3.32 -1.94 -2.89 116.42 116.32 1uel h ASP 37 Ca 0.00 -0.15 -0.00 0.00 0.02 0.00 0.00 57.03 56.89 1uel h ASP 37 Cb 0.55 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.98 1uel h ASP 37 CO 0.04 0.71 -0.04 0.00 -1.72 0.00 0.00 179.24 178.22 1uel h ALA 38 N 1.33 -0.12 -2.19 3.45 0.00 -1.68 -3.45 119.26 116.59 1uel h ALA 38 Ca 0.05 -0.18 -0.53 0.00 0.00 0.00 0.00 54.91 54.25 1uel h ALA 38 Cb 0.69 0.05 -0.35 0.00 0.00 0.00 0.00 17.79 18.17 1uel h ALA 38 CO 0.05 -0.14 -0.90 -0.06 0.00 0.00 0.00 179.25 178.20 1uel s PHE 39 N -2.40 0.67 0.27 0.00 0.08 -0.56 -4.94 117.98 111.10 1uel s PHE 39 Ca -0.08 -2.01 -0.30 0.00 0.12 0.00 0.00 56.93 54.66 1uel s PHE 39 Cb -0.00 -0.74 -0.09 0.00 -0.57 0.00 0.00 43.02 41.61 1uel s PHE 39 CO 0.31 -0.89 1.10 -1.25 -0.10 0.00 0.00 175.22 174.38 1uel s PRO 40 N 0.28 4.64 0.20 0.24 0.04 -1.09 -3.85 135.00 135.45 1uel s PRO 40 Ca 0.31 1.79 -0.13 0.00 0.04 0.00 0.00 61.00 63.01 1uel s PRO 40 Cb 0.01 -3.20 0.22 0.00 0.04 0.00 0.00 34.50 31.57 1uel s PRO 40 CO -0.16 0.20 1.66 0.28 0.04 0.00 0.00 177.00 179.03 1uel h VAL 41 N 3.16 0.52 0.00 -0.36 2.07 -1.91 0.12 116.25 119.85 1uel h VAL 41 Ca -0.46 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.03 1uel h VAL 41 Cb 1.21 0.44 0.00 0.00 -1.52 0.00 0.00 31.29 31.42 1uel h VAL 41 CO 0.68 0.01 0.00 0.00 0.02 0.00 0.00 177.57 178.28 1uel h ALA 42 N 1.52 1.00 0.00 1.67 0.00 -1.98 -3.11 119.26 118.36 1uel h ALA 42 Ca 0.28 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1uel h ALA 42 Cb 0.44 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1uel h ALA 42 CO -0.50 0.00 -1.82 0.41 0.00 0.00 0.00 179.25 177.34 1uel n GLY 43 N -0.10 -0.85 3.77 0.00 0.00 -0.44 -5.00 105.19 102.56 1uel n GLY 43 Ca 0.01 -0.45 -0.36 0.00 0.00 0.00 0.00 46.02 45.22 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 -3.28 3.36 0.03 1.61 -0.21 -0.10 -1.66 119.66 119.41 1uel s GLN 44 Ca -0.06 1.69 0.03 0.00 0.02 0.00 0.00 55.36 57.03 1uel s GLN 44 Cb 0.12 -2.07 -0.02 0.00 1.00 0.00 0.00 33.01 32.05 1uel s GLN 44 CO 0.78 -0.86 -0.08 0.15 -2.12 0.00 0.00 175.29 173.16 1uel s LYS 45 N -3.18 0.57 -0.10 2.91 1.02 0.04 -4.95 119.74 116.03 1uel s LYS 45 Ca 0.72 -0.59 0.01 0.00 0.02 0.00 0.00 55.97 56.13 1uel s LYS 45 Cb -0.26 -0.44 0.02 0.00 -0.52 0.00 0.00 37.83 36.62 1uel s LYS 45 CO 0.30 0.10 -0.12 -0.51 -0.92 0.00 0.00 175.35 174.19 1uel s LEU 46 N -1.07 1.56 -0.06 3.17 2.01 -1.26 -1.57 118.68 121.46 1uel s LEU 46 Ca -0.04 -0.37 0.01 0.00 0.01 0.00 0.00 54.13 53.73 1uel s LEU 46 Cb -0.07 -0.97 0.02 0.00 0.01 0.00 0.00 46.19 45.18 1uel s LEU 46 CO 0.00 -0.02 -0.06 -0.63 1.01 0.00 0.00 176.35 176.65 1uel s ILE 47 N 1.15 0.71 0.02 -0.59 1.09 -0.15 -0.47 121.20 122.96 1uel s ILE 47 Ca -0.04 -0.19 0.03 0.00 -1.10 0.00 0.00 60.65 59.35 1uel s ILE 47 Cb -0.14 -0.73 -0.01 0.00 -1.06 0.00 0.00 42.46 40.51 1uel s ILE 47 CO -0.03 0.28 -0.10 -0.47 -0.10 0.00 0.00 174.94 174.51 1uel s TYR 48 N 1.10 0.91 -1.05 3.97 5.04 -0.63 -1.16 117.35 125.53 1uel s TYR 48 Ca -0.08 -0.27 0.00 0.00 -2.44 0.00 0.00 57.07 54.28 1uel s TYR 48 Cb -0.14 -0.56 0.00 0.00 0.35 0.00 0.00 41.96 41.61 1uel s TYR 48 CO -0.01 -0.01 0.00 0.00 -1.34 0.00 0.00 175.55 174.19 1uel n ALA 49 N 2.31 -0.62 -2.44 3.97 0.00 -1.26 -0.83 120.51 121.64 1uel n ALA 49 Ca -0.16 0.12 -0.12 0.00 0.00 0.00 0.00 53.44 53.27 1uel n ALA 49 Cb 0.56 -1.39 0.01 0.00 0.00 0.00 0.00 19.45 18.63 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 -0.63 -0.07 2.89 0.00 0.00 -1.26 -5.06 105.19 101.07 1uel n GLY 50 Ca -0.13 -0.33 -0.20 0.00 0.00 0.00 0.00 46.02 45.36 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 -4.88 0.85 0.02 1.61 1.02 -0.01 -5.14 119.74 113.22 1uel s LYS 51 Ca 0.08 -0.11 -0.30 0.00 0.02 0.00 0.00 55.97 55.66 1uel s LYS 51 Cb -0.04 -0.86 -0.06 0.00 -0.52 0.00 0.00 37.83 36.36 1uel s LYS 51 CO 0.10 -0.08 1.45 0.42 -0.92 0.00 0.00 175.35 176.32 1uel s ILE 52 N 0.92 3.56 0.07 2.17 1.01 -1.26 -1.61 121.20 126.05 1uel s ILE 52 Ca -0.11 0.96 -0.31 0.00 0.00 0.00 0.00 60.65 61.20 1uel s ILE 52 Cb -0.14 -3.62 -0.06 0.00 0.01 0.00 0.00 42.46 38.65 1uel s ILE 52 CO 0.00 0.00 1.28 -0.76 0.00 0.00 0.00 174.94 175.46 1uel s LEU 53 N 2.41 4.36 0.04 2.97 1.43 0.38 -4.97 118.68 125.30 1uel s LEU 53 Ca 0.66 2.12 -0.30 0.00 -1.03 0.00 0.00 54.13 55.57 1uel s LEU 53 Cb -0.33 -3.58 -0.04 0.00 0.03 0.00 0.00 46.19 42.27 1uel s LEU 53 CO 0.28 -0.56 1.04 0.21 0.23 0.00 0.00 176.35 177.54 1uel s ASN 54 N 1.19 7.31 0.60 2.29 2.47 -1.26 -4.72 114.94 122.82 1uel s ASN 54 Ca 0.61 1.80 0.35 0.00 0.42 0.00 0.00 52.86 56.04 1uel s ASN 54 Cb -0.32 -2.58 1.92 0.00 -1.45 0.00 0.00 41.25 38.83 1uel s ASN 54 CO 0.29 -0.28 2.08 0.44 -3.72 0.00 0.00 177.10 175.91 1uel h ASP 55 N 6.48 0.00 -0.12 -4.21 5.19 -1.95 -1.57 116.42 120.25 1uel h ASP 55 Ca -0.42 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.99 1uel h ASP 55 Cb 1.22 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.73 1uel h ASP 55 CO 0.76 0.00 0.00 -0.67 -3.12 0.00 0.00 179.24 176.21 1uel n ASP 56 N -2.84 2.22 -4.66 6.45 2.03 -1.26 -3.43 116.55 115.07 1uel n ASP 56 Ca -0.02 -1.63 -0.34 0.00 0.52 0.00 0.00 54.79 53.31 1uel n ASP 56 Cb 0.17 -0.08 -0.10 0.00 -0.72 0.00 0.00 41.12 40.39 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 -0.92 4.13 0.62 5.18 2.01 -0.59 -4.98 115.64 121.09 1uel s THR 57 Ca 0.16 -0.37 -0.15 0.00 0.31 0.00 0.00 61.69 61.64 1uel s THR 57 Cb 0.10 -2.74 -0.02 0.00 0.01 0.00 0.00 72.50 69.84 1uel s THR 57 CO 0.14 0.56 1.06 0.00 -0.69 0.00 0.00 174.62 175.69 1uel s ALA 58 N -0.90 2.70 0.41 7.40 0.00 -1.26 -2.61 121.76 127.49 1uel s ALA 58 Ca 0.14 0.35 0.14 0.00 0.00 0.00 0.00 51.96 52.60 1uel s ALA 58 Cb -0.11 -3.23 0.90 0.00 0.00 0.00 0.00 23.12 20.68 1uel s ALA 58 CO 0.04 -0.93 1.92 -0.07 0.00 0.00 0.00 175.76 176.71 1uel h LEU 59 N 0.18 0.00 -1.15 0.00 3.38 -1.47 -2.39 115.31 113.87 1uel h LEU 59 Ca -0.46 0.00 0.25 0.00 0.09 0.00 0.00 57.88 57.76 1uel h LEU 59 Cb 1.22 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.86 1uel h LEU 59 CO 0.57 0.27 0.63 0.50 0.09 0.00 0.00 178.44 180.49 1uel h LYS 60 N 0.00 0.51 0.00 1.13 3.64 -1.80 -2.80 116.57 117.25 1uel h LYS 60 Ca -0.00 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.35 1uel h LYS 60 Cb 0.48 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.18 1uel h LYS 60 CO 0.03 0.34 0.00 0.93 -2.27 0.00 0.00 179.45 178.48 1uel h GLU 61 N 0.52 0.00 -0.01 1.90 4.39 -1.77 -2.65 114.58 116.96 1uel h GLU 61 Ca 0.62 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.32 1uel h GLU 61 Cb 1.31 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.96 1uel h GLU 61 CO -0.40 0.00 0.00 0.66 -1.16 0.00 0.00 179.01 178.11 1uel n TYR 62 N -2.30 0.01 -4.28 4.33 4.01 -1.06 -5.03 117.16 112.85 1uel n TYR 62 Ca 0.01 -0.03 -0.37 0.00 -0.16 0.00 0.00 57.90 57.35 1uel n TYR 62 Cb 0.18 -0.00 -0.04 0.00 -0.31 0.00 0.00 39.34 39.17 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 0.27 -2.53 -1.74 -0.72 5.02 -1.00 -4.91 118.16 112.54 1uel n LYS 63 Ca 0.03 0.31 -0.42 0.00 -2.02 0.00 0.00 58.31 56.21 1uel n LYS 63 Cb 0.14 -4.91 -0.02 0.00 -0.02 0.00 0.00 35.03 30.22 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 -4.32 0.97 -3.98 -0.18 5.41 -1.26 -5.03 119.36 110.97 1uel n ILE 64 Ca 0.04 -0.24 -0.25 0.00 1.00 0.00 0.00 62.75 63.30 1uel n ILE 64 Cb 0.50 -1.96 -0.03 0.00 -0.71 0.00 0.00 39.64 37.44 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 0.53 6.15 0.23 4.38 -1.08 -1.26 -5.04 116.67 120.58 1uel s ASP 65 Ca 0.65 0.08 0.01 0.00 -0.52 0.00 0.00 52.55 52.77 1uel s ASP 65 Cb -0.50 -1.80 0.24 0.00 -1.46 0.00 0.00 42.92 39.40 1uel s ASP 65 CO 0.48 0.03 1.57 -0.33 0.52 0.00 0.00 175.17 177.44 1uel h GLU 66 N 2.00 0.39 0.11 4.34 5.08 -1.96 -3.30 114.58 121.23 1uel h GLU 66 Ca -0.49 -0.23 -0.27 0.00 -1.00 0.00 0.00 59.36 57.37 1uel h GLU 66 Cb 1.20 0.02 0.01 0.00 0.50 0.00 0.00 28.75 30.48 1uel h GLU 66 CO 0.66 0.82 -1.19 0.87 -1.00 0.00 0.00 179.01 179.17 1uel h LYS 67 N 0.31 0.32 -7.34 2.33 1.57 -1.96 -3.25 116.57 108.53 1uel h LYS 67 Ca 0.01 -0.49 -0.50 0.00 -1.87 0.00 0.00 60.65 57.81 1uel h LYS 67 Cb 1.01 0.17 0.13 0.00 0.08 0.00 0.00 32.23 33.63 1uel h LYS 67 CO 0.09 1.21 0.30 -0.80 -0.57 0.00 0.00 179.45 179.67 1uel s ASN 68 N -7.16 4.12 0.01 0.86 0.01 -1.24 -4.94 114.94 106.60 1uel s ASN 68 Ca -0.05 1.56 0.04 0.00 -0.71 0.00 0.00 52.86 53.71 1uel s ASN 68 Cb 0.07 -2.28 -0.03 0.00 0.41 0.00 0.00 41.25 39.42 1uel s ASN 68 CO 0.88 -2.24 -0.09 0.72 -1.51 0.00 0.00 177.10 174.87 1uel s PHE 69 N -2.97 2.83 0.31 2.20 -0.12 -1.26 -3.76 117.98 115.20 1uel s PHE 69 Ca 0.62 -0.08 -0.02 0.00 -0.05 0.00 0.00 56.93 57.40 1uel s PHE 69 Cb -0.17 -1.58 -0.04 0.00 -0.63 0.00 0.00 43.02 40.60 1uel s PHE 69 CO 0.56 0.35 0.54 0.54 -0.05 0.00 0.00 175.22 177.16 1uel s VAL 70 N -0.99 5.08 -0.21 -2.49 0.11 0.03 -4.92 120.40 117.01 1uel s VAL 70 Ca 0.17 -0.24 -0.06 0.00 -2.93 0.00 0.00 61.98 58.92 1uel s VAL 70 Cb -0.11 -3.80 -0.03 0.00 -1.53 0.00 0.00 36.38 30.91 1uel s VAL 70 CO 0.07 -0.43 0.03 -0.69 -3.33 0.00 0.00 175.10 170.76 1uel s VAL 71 N -2.19 4.21 -0.12 2.04 1.01 -0.31 -1.26 120.40 123.79 1uel s VAL 71 Ca 0.41 -0.22 -0.04 0.00 0.00 0.00 0.00 61.98 62.14 1uel s VAL 71 Cb -0.10 -2.93 -0.03 0.00 0.00 0.00 0.00 36.38 33.32 1uel s VAL 71 CO 0.33 0.40 0.03 0.54 0.00 0.00 0.00 175.10 176.40 1uel s VAL 72 N 1.11 4.52 0.14 2.92 0.11 -0.46 -0.97 120.40 127.76 1uel s VAL 72 Ca 0.03 -0.16 0.02 0.00 -2.93 0.00 0.00 61.98 58.94 1uel s VAL 72 Cb -0.14 -2.95 -0.04 0.00 -1.53 0.00 0.00 36.38 31.72 1uel s VAL 72 CO 0.02 0.57 -0.02 0.00 -3.33 0.00 0.00 175.10 172.34 1uel s MET 73 N -0.51 1.00 -0.07 1.54 0.23 -0.61 -3.81 119.30 117.08 1uel s MET 73 Ca 0.09 -1.46 -0.00 0.00 -1.03 0.00 0.00 55.69 53.29 1uel s MET 73 Cb -0.12 -0.20 0.02 0.00 -1.53 0.00 0.00 34.83 33.01 1uel s MET 73 CO 0.02 -0.11 -0.03 0.54 -2.03 0.00 0.00 175.02 173.42 1uel s VAL 74 N -3.68 0.53 0.78 5.16 0.11 -1.26 -0.78 120.40 121.25 1uel s VAL 74 Ca 0.20 -0.03 -0.12 0.00 -2.93 0.00 0.00 61.98 59.10 1uel s VAL 74 Cb 0.06 -0.62 0.06 0.00 -1.53 0.00 0.00 36.38 34.35 1uel s VAL 74 CO 0.01 0.26 1.10 0.42 -3.33 0.00 0.00 175.10 173.56 1uel s THR 75 N 1.53 3.09 -0.09 5.04 -4.23 -0.66 -4.74 115.64 115.58 1uel s THR 75 Ca -0.01 0.35 -0.08 0.00 -1.18 0.00 0.00 61.69 60.77 1uel s THR 75 Cb -0.13 -3.18 0.01 0.00 1.34 0.00 0.00 72.50 70.54 1uel s THR 75 CO -0.04 -0.46 0.13 0.29 -0.54 0.00 0.00 174.62 174.00 1uel n LYS 76 N -3.32 -0.37 -0.72 3.99 5.02 -1.26 -4.92 118.16 116.58 1uel n LYS 76 Ca 0.07 0.27 -0.32 0.00 -2.02 0.00 0.00 58.31 56.31 1uel n LYS 76 Cb 0.57 -0.38 0.15 0.00 -0.02 0.00 0.00 35.03 35.35 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 -0.03 -1.05 0.00 1.97 -0.02 -1.26 -4.91 135.00 129.70 1uel n PRO 77 Ca -0.02 -0.28 0.06 0.00 -2.02 0.00 0.00 63.50 61.25 1uel n PRO 77 Cb 0.13 -1.81 0.26 0.00 -0.02 0.00 0.00 33.50 32.06 1uel n PRO 77 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 1uel n LYS 78 N -2.13 0.01 -2.03 -0.52 2.85 -1.26 -4.57 118.16 110.50 1uel n LYS 78 Ca 0.04 0.29 -0.40 0.00 -1.05 0.00 0.00 58.31 57.19 1uel n LYS 78 Cb 0.58 -1.50 -0.03 0.00 -0.65 0.00 0.00 35.03 33.43 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1uel s ALA 79 N -2.99 2.39 -1.28 0.58 0.00 -1.26 -4.33 121.76 114.88 1uel s ALA 79 Ca 0.06 -0.36 -0.23 0.00 0.00 0.00 0.00 51.96 51.43 1uel s ALA 79 Cb 0.08 -4.21 0.03 0.00 0.00 0.00 0.00 23.12 19.02 1uel s ALA 79 CO 0.22 -3.49 0.43 1.33 0.00 0.00 0.00 175.76 174.25 1uel n VAL 80 N 7.28 -1.97 -0.28 0.00 0.24 -1.26 -4.88 118.33 117.47 1uel n VAL 80 Ca 0.21 -0.54 0.04 0.00 -2.04 0.00 0.00 64.34 62.02 1uel n VAL 80 Cb 0.50 -1.72 0.25 0.00 -1.47 0.00 0.00 33.84 31.41 1uel n VAL 80 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 1uel h SER 81 N -2.19 0.87 -4.41 -1.34 0.87 -1.81 -3.44 113.55 102.11 1uel h SER 81 Ca -0.67 0.00 -0.27 0.00 -1.23 0.00 0.00 61.79 59.62 1uel h SER 81 Cb 1.35 -0.18 -0.16 0.00 -0.44 0.00 0.00 62.40 62.97 1uel h SER 81 CO 0.56 0.57 -0.71 0.42 -0.53 0.00 0.00 176.83 177.14 1uel s THR 82 N -5.87 0.85 0.65 2.23 -4.23 -1.26 -5.09 115.64 102.92 1uel s THR 82 Ca -0.11 -1.86 -0.18 0.00 -1.18 0.00 0.00 61.69 58.35 1uel s THR 82 Cb 0.20 -1.60 -0.01 0.00 1.34 0.00 0.00 72.50 72.42 1uel s THR 82 CO 0.79 -0.76 1.25 -2.65 -0.54 0.00 0.00 174.62 172.72 1uel n PRO 83 N 0.11 1.06 0.06 3.99 -0.02 -1.26 -4.98 135.00 133.97 1uel n PRO 83 Ca -0.13 0.42 0.00 0.00 -2.02 0.00 0.00 63.50 61.77 1uel n PRO 83 Cb 0.60 -2.49 0.00 0.00 -0.02 0.00 0.00 33.50 31.59 1uel n PRO 83 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel n ALA 84 N -1.95 1.85 0.82 3.55 0.00 -1.26 -4.73 120.51 118.80 1uel n ALA 84 Ca 0.16 0.00 0.11 0.00 0.00 0.00 0.00 53.44 53.71 1uel n ALA 84 Cb 0.48 0.00 0.50 0.00 0.00 0.00 0.00 19.45 20.43 1uel n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1uel n PRO 85 N -2.84 0.03 0.03 0.00 -0.04 -1.26 -3.86 135.00 127.06 1uel n PRO 85 Ca 0.00 0.10 -0.13 0.00 -0.04 0.00 0.00 63.50 63.43 1uel n PRO 85 Cb 0.00 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 31.87 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1uel h ALA 86 N 2.82 -0.09 -2.74 0.55 0.00 -1.99 -3.48 119.26 114.34 1uel h ALA 86 Ca 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.74 1uel h ALA 86 Cb 0.38 0.03 -0.13 0.00 0.00 0.00 0.00 17.79 18.07 1uel h ALA 86 CO 0.00 -0.37 0.27 -0.08 0.00 0.00 0.00 179.25 179.07 1uel s THR 87 N -4.73 0.00 0.54 0.00 -1.32 -1.25 -5.04 115.64 103.83 1uel s THR 87 Ca -0.15 0.00 0.34 0.00 -1.21 0.00 0.00 61.69 60.67 1uel s THR 87 Cb 0.03 -1.00 0.37 0.00 -1.51 0.00 0.00 72.50 70.39 1uel s THR 87 CO 0.64 0.00 2.23 -0.07 -2.21 0.00 0.00 174.62 175.22 1uel h LEU 88 N 2.09 0.00 -6.63 9.08 4.07 -1.93 -3.31 115.31 118.69 1uel h LEU 88 Ca -0.31 0.00 -0.65 0.00 0.08 0.00 0.00 57.88 57.00 1uel h LEU 88 Cb 1.28 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 43.00 1uel h LEU 88 CO 0.36 0.03 2.56 -0.62 -1.08 0.00 0.00 178.44 179.69 1uel n GLU 89 N -3.53 2.42 0.00 1.13 1.02 -1.26 -4.82 120.64 115.60 1uel n GLU 89 Ca -0.02 -2.49 0.04 0.00 -0.02 0.00 0.00 57.16 54.66 1uel n GLU 89 Cb 0.13 -3.26 0.22 0.00 -0.02 0.00 0.00 31.44 28.51 1uel n GLU 89 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 1uel n HIS 90 N 7.65 0.00 -1.66 -0.32 8.25 -1.25 -4.90 115.22 122.98 1uel n HIS 90 Ca 0.50 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 57.56 1uel n HIS 90 Cb 0.41 -0.07 0.02 0.00 1.12 0.00 0.00 29.99 31.48 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 -1.07 1.61 -3.87 4.41 -0.00 -1.26 -4.12 115.22 110.92 1uel n HIS 91 Ca 0.05 0.49 -0.11 0.00 -0.00 0.00 0.00 57.72 58.15 1uel n HIS 91 Cb 0.03 -2.28 -0.12 0.00 -0.00 0.00 0.00 29.99 27.62 1uel n HIS 91 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1uel s HIS 92 N -1.30 -0.01 0.77 1.57 2.46 -1.26 -4.72 115.29 112.80 1uel s HIS 92 Ca 0.66 0.03 -0.13 0.00 0.47 0.00 0.00 55.06 56.09 1uel s HIS 92 Cb -0.49 -0.02 0.06 0.00 -0.13 0.00 0.00 32.58 32.00 1uel s HIS 92 CO 0.54 -0.12 1.15 -1.01 -2.47 0.00 0.00 174.74 172.83 1uel s HIS 93 N -0.52 2.15 -1.55 3.88 3.76 -1.26 -4.95 115.29 116.80 1uel s HIS 93 Ca -0.06 1.63 0.30 0.00 -0.15 0.00 0.00 55.06 56.78 1uel s HIS 93 Cb -0.04 -3.30 1.46 0.00 1.11 0.00 0.00 32.58 31.80 1uel s HIS 93 CO 0.00 -2.33 2.00 0.72 -0.85 0.00 0.00 174.74 174.29 1uel n HIS 94 N -3.18 0.00 0.00 1.40 8.25 -1.26 -5.19 115.22 115.24 1uel n HIS 94 Ca 0.12 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.58 1uel n HIS 94 Cb 0.52 -0.23 0.00 0.00 1.12 0.00 0.00 29.99 31.40 1uel n HIS 94 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59