#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 4.06 0.09 3.17 -0.21 -1.26 -0.69 119.66 124.82 1uel s GLN 2 Ca 0.00 -2.44 -0.31 0.00 0.02 0.00 0.00 55.36 52.63 1uel s GLN 2 Cb 0.00 -5.16 -0.10 0.00 1.00 0.00 0.00 33.01 28.75 1uel s GLN 2 CO 0.00 -1.87 1.84 0.08 -2.12 0.00 0.00 175.29 173.21 1uel s VAL 3 N 2.17 2.74 0.23 1.09 1.01 -0.55 -4.48 120.40 122.60 1uel s VAL 3 Ca 0.45 0.11 -0.30 0.00 0.00 0.00 0.00 61.98 62.24 1uel s VAL 3 Cb -0.01 -3.07 -0.09 0.00 0.00 0.00 0.00 36.38 33.21 1uel s VAL 3 CO 0.02 -0.00 0.96 -0.89 0.00 0.00 0.00 175.10 175.18 1uel s THR 4 N 3.17 4.05 0.18 3.92 2.01 -1.23 -1.28 115.64 126.45 1uel s THR 4 Ca 0.82 2.02 0.10 0.00 0.31 0.00 0.00 61.69 64.93 1uel s THR 4 Cb -0.44 -4.28 -0.04 0.00 0.01 0.00 0.00 72.50 67.74 1uel s THR 4 CO 0.37 0.46 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.85 1uel s LEU 5 N -1.08 2.77 -0.04 4.42 1.43 0.34 -0.94 118.68 125.57 1uel s LEU 5 Ca 0.42 -0.68 0.01 0.00 -1.03 0.00 0.00 54.13 52.86 1uel s LEU 5 Cb -0.26 -1.48 0.02 0.00 0.03 0.00 0.00 46.19 44.49 1uel s LEU 5 CO 0.33 0.12 -0.06 -0.75 0.23 0.00 0.00 176.35 176.22 1uel s LYS 6 N -2.72 0.90 0.65 1.70 2.20 -0.51 -1.90 119.74 120.06 1uel s LYS 6 Ca 0.23 -0.15 -0.05 0.00 -0.36 0.00 0.00 55.97 55.64 1uel s LYS 6 Cb -0.09 -0.87 0.05 0.00 -1.51 0.00 0.00 37.83 35.41 1uel s LYS 6 CO 0.13 -0.05 0.94 0.95 -0.36 0.00 0.00 175.35 176.96 1uel s THR 7 N 0.79 2.59 -0.04 3.43 -4.23 0.04 -1.86 115.64 116.36 1uel s THR 7 Ca -0.11 -0.31 0.31 0.00 -1.18 0.00 0.00 61.69 60.40 1uel s THR 7 Cb -0.14 -3.08 0.36 0.00 1.34 0.00 0.00 72.50 70.98 1uel s THR 7 CO 0.01 -0.08 1.92 -0.07 -0.54 0.00 0.00 174.62 175.86 1uel h LEU 8 N -0.38 0.00 -0.23 4.79 3.38 -1.90 -1.62 115.31 119.35 1uel h LEU 8 Ca -0.44 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.53 1uel h LEU 8 Cb 1.30 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.05 1uel h LEU 8 CO 0.59 0.00 0.00 0.00 0.09 0.00 0.00 178.44 179.12 1uel n GLN 9 N -2.88 1.15 -2.31 1.13 6.02 -1.26 -4.92 117.38 114.30 1uel n GLN 9 Ca 0.01 -0.22 -0.20 0.00 -0.01 0.00 0.00 57.00 56.58 1uel n GLN 9 Cb 0.29 -1.27 -0.02 0.00 1.02 0.00 0.00 30.24 30.26 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 -0.52 -1.71 -2.94 -1.09 6.02 -0.61 -5.03 117.38 111.50 1uel n GLN 10 Ca 0.12 0.99 -0.31 0.00 -0.01 0.00 0.00 57.00 57.80 1uel n GLN 10 Cb 0.11 -5.62 -0.04 0.00 1.02 0.00 0.00 30.24 25.71 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 -4.89 3.82 -0.00 -1.09 -0.21 -1.26 -4.83 119.66 111.20 1uel s GLN 11 Ca 0.00 0.50 0.03 0.00 0.02 0.00 0.00 55.36 55.90 1uel s GLN 11 Cb 0.00 -2.41 -0.01 0.00 1.00 0.00 0.00 33.01 31.59 1uel s GLN 11 CO 0.00 0.02 -0.09 0.95 -2.12 0.00 0.00 175.29 174.05 1uel s THR 12 N -2.27 0.67 0.24 -0.19 -4.23 -1.26 -0.78 115.64 107.82 1uel s THR 12 Ca 0.52 -0.42 -0.04 0.00 -1.18 0.00 0.00 61.69 60.56 1uel s THR 12 Cb -0.10 -0.57 -0.02 0.00 1.34 0.00 0.00 72.50 73.14 1uel s THR 12 CO 0.28 0.15 0.29 -0.36 -0.54 0.00 0.00 174.62 174.44 1uel s PHE 13 N -0.28 0.93 0.02 3.99 0.08 -0.80 -5.00 117.98 116.92 1uel s PHE 13 Ca 0.03 -1.17 0.06 0.00 0.12 0.00 0.00 56.93 55.97 1uel s PHE 13 Cb -0.04 -0.27 -0.02 0.00 -0.57 0.00 0.00 43.02 42.12 1uel s PHE 13 CO -0.00 -0.83 -0.19 0.15 -0.10 0.00 0.00 175.22 174.25 1uel s LYS 14 N -3.94 1.38 -0.19 0.44 1.02 -1.26 -0.50 119.74 116.68 1uel s LYS 14 Ca 0.33 -0.83 -0.01 0.00 0.02 0.00 0.00 55.97 55.48 1uel s LYS 14 Cb 0.03 -1.42 0.05 0.00 -0.52 0.00 0.00 37.83 35.97 1uel s LYS 14 CO 0.13 0.37 -0.01 0.42 -0.92 0.00 0.00 175.35 175.34 1uel s ILE 15 N -0.68 0.96 -0.73 2.17 -1.09 -0.41 -4.99 121.20 116.43 1uel s ILE 15 Ca 0.07 -0.75 -0.26 0.00 -2.23 0.00 0.00 60.65 57.48 1uel s ILE 15 Cb -0.08 -1.30 -0.00 0.00 -1.58 0.00 0.00 42.46 39.49 1uel s ILE 15 CO 0.01 -0.08 1.67 -0.62 -1.23 0.00 0.00 174.94 174.69 1uel s ASP 16 N 1.67 5.61 0.05 3.58 2.15 -1.26 -1.49 116.67 126.98 1uel s ASP 16 Ca -0.02 -0.21 0.04 0.00 0.43 0.00 0.00 52.55 52.79 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 -2.21 -0.03 -0.51 -0.17 0.00 0.00 175.17 172.18 1uel s ILE 17 N 7.93 3.84 -0.42 4.11 1.10 0.13 -4.78 121.20 133.11 1uel s ILE 17 Ca 0.57 -0.88 -0.29 0.00 -0.51 0.00 0.00 60.65 59.54 1uel s ILE 17 Cb -0.09 -2.75 0.02 0.00 0.15 0.00 0.00 42.46 39.78 1uel s ILE 17 CO 0.13 0.26 1.23 -1.81 -2.11 0.00 0.00 174.94 172.64 1uel s ASP 18 N -1.86 6.59 0.53 4.50 1.01 -1.26 -0.60 116.67 125.57 1uel s ASP 18 Ca 0.21 0.74 0.31 0.00 0.71 0.00 0.00 52.55 54.52 1uel s ASP 18 Cb -0.11 -2.54 1.32 0.00 1.01 0.00 0.00 42.92 42.59 1uel s ASP 18 CO 0.13 -1.24 1.98 1.55 0.21 0.00 0.00 175.17 177.79 1uel h PRO 19 N 9.52 0.00 0.00 8.23 0.13 -1.97 -2.16 132.00 145.75 1uel h PRO 19 Ca -0.24 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.89 1uel h PRO 19 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.21 1uel h PRO 19 CO 1.09 0.07 0.00 0.93 -0.23 0.00 0.00 178.00 179.87 1uel h GLU 20 N 0.00 0.00 -7.47 0.86 5.08 -2.00 -3.33 114.58 107.72 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 0.53 0.00 0.13 0.00 0.50 0.00 0.00 28.75 29.90 1uel h GLU 20 CO 0.01 0.00 0.26 -1.21 -1.00 0.00 0.00 179.01 177.07 1uel s GLU 21 N -3.37 1.05 0.64 2.33 0.41 -0.81 -4.94 118.70 114.01 1uel s GLU 21 Ca 0.05 -0.85 0.02 0.00 -0.41 0.00 0.00 54.97 53.78 1uel s GLU 21 Cb 0.09 -2.09 0.10 0.00 -1.78 0.00 0.00 34.13 30.45 1uel s GLU 21 CO 0.50 -2.00 0.89 0.95 -0.49 0.00 0.00 175.26 175.11 1uel s THR 22 N -3.53 2.27 0.43 3.63 -4.23 -1.26 -3.04 115.64 109.90 1uel s THR 22 Ca 0.71 -0.72 0.09 0.00 -1.18 0.00 0.00 61.69 60.59 1uel s THR 22 Cb -0.04 -2.54 0.27 0.00 1.34 0.00 0.00 72.50 71.53 1uel s THR 22 CO 0.49 0.00 2.07 0.58 -0.54 0.00 0.00 174.62 177.22 1uel h VAL 23 N -0.21 1.08 -0.20 2.29 2.07 -1.16 -1.25 116.25 118.87 1uel h VAL 23 Ca -0.36 -0.16 0.01 0.00 0.82 0.00 0.00 66.70 67.01 1uel h VAL 23 Cb 1.28 0.57 -0.01 0.00 -1.52 0.00 0.00 31.29 31.61 1uel h VAL 23 CO 0.42 0.09 0.13 0.50 0.02 0.00 0.00 177.57 178.73 1uel h LYS 24 N 0.47 0.25 -0.07 1.57 3.64 -1.45 -1.80 116.57 119.17 1uel h LYS 24 Ca 0.14 -0.01 -0.19 0.00 -1.27 0.00 0.00 60.65 59.31 1uel h LYS 24 Cb -0.02 -0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 31.74 1uel h LYS 24 CO -0.03 0.16 -0.76 0.00 -2.27 0.00 0.00 179.45 176.56 1uel h ALA 25 N 1.88 0.55 0.07 5.00 0.00 -1.53 -0.03 119.26 125.21 1uel h ALA 25 Ca 0.08 -0.62 0.02 0.00 0.00 0.00 0.00 54.91 54.39 1uel h ALA 25 Cb -0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.70 1uel h ALA 25 CO -0.02 0.76 -0.24 1.25 0.00 0.00 0.00 179.25 181.00 1uel h LEU 26 N 0.29 -0.70 -0.74 0.00 5.85 -1.10 -0.69 115.31 118.22 1uel h LEU 26 Ca -0.04 0.09 0.15 0.00 0.84 0.00 0.00 57.88 58.92 1uel h LEU 26 Cb 1.34 0.27 -0.10 0.00 0.37 0.00 0.00 40.66 42.55 1uel h LEU 26 CO 0.13 -0.33 0.25 0.11 -0.34 0.00 0.00 178.44 178.27 1uel h LYS 27 N -0.42 0.36 -0.67 1.25 1.57 -1.34 -1.05 116.57 116.27 1uel h LYS 27 Ca 0.04 -0.02 -0.04 0.00 -1.87 0.00 0.00 60.65 58.76 1uel h LYS 27 Cb 0.47 -0.08 -0.03 0.00 0.08 0.00 0.00 32.23 32.67 1uel h LYS 27 CO -0.17 0.24 0.26 1.05 -0.57 0.00 0.00 179.45 180.27 1uel h GLU 28 N 0.37 1.01 -0.65 3.15 4.11 -0.46 -0.14 114.58 121.97 1uel h GLU 28 Ca 0.41 -0.19 -0.09 0.00 0.07 0.00 0.00 59.36 59.57 1uel h GLU 28 Cb 0.66 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 29.72 1uel h GLU 28 CO -0.44 0.84 0.07 -0.22 0.07 0.00 0.00 179.01 179.34 1uel h LYS 29 N 0.96 1.10 -0.02 1.06 1.63 -0.71 0.23 116.57 120.82 1uel h LYS 29 Ca 0.22 -0.31 0.00 0.00 -0.85 0.00 0.00 60.65 59.71 1uel h LYS 29 Cb 0.21 -0.12 -0.00 0.00 -0.60 0.00 0.00 32.23 31.72 1uel h LYS 29 CO -0.02 1.03 0.01 0.82 -3.45 0.00 0.00 179.45 177.84 1uel h ILE 30 N 1.02 1.01 -0.78 2.00 2.04 -1.03 -1.25 117.51 120.52 1uel h ILE 30 Ca 0.19 -0.02 0.04 0.00 1.00 0.00 0.00 64.86 66.08 1uel h ILE 30 Cb 0.48 0.99 -0.05 0.00 -0.74 0.00 0.00 36.82 37.50 1uel h ILE 30 CO 0.02 0.01 0.48 -0.08 0.00 0.00 0.00 178.15 178.58 1uel h GLU 31 N 0.02 0.89 -0.53 2.37 4.81 -0.81 0.67 114.58 121.99 1uel h GLU 31 Ca 0.01 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.18 1uel h GLU 31 Cb 0.00 -0.20 -0.03 0.00 0.63 0.00 0.00 28.75 29.16 1uel h GLU 31 CO -0.00 0.59 0.31 0.77 -0.73 0.00 0.00 179.01 179.94 1uel h SER 32 N 0.91 0.65 0.00 1.04 0.02 -0.77 -1.50 113.55 113.91 1uel h SER 32 Ca 0.32 -0.08 -0.00 0.00 -0.84 0.00 0.00 61.79 61.20 1uel h SER 32 Cb 0.08 -0.17 -0.00 0.00 0.14 0.00 0.00 62.40 62.46 1uel h SER 32 CO -0.14 0.54 -0.00 -0.08 -1.14 0.00 0.00 176.83 176.01 1uel h GLU 33 N 0.71 0.00 0.00 3.45 4.57 -0.99 -3.40 114.58 118.93 1uel h GLU 33 Ca 0.19 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.37 1uel h GLU 33 Cb 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.61 1uel h GLU 33 CO -0.03 0.23 -0.04 0.87 -1.18 0.00 0.00 179.01 178.86 1uel h LYS 34 N -1.00 0.00 0.00 1.92 1.79 -0.99 -3.50 116.57 114.79 1uel h LYS 34 Ca -0.00 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1uel h LYS 34 Cb 0.23 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.88 1uel h LYS 34 CO -0.00 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.78 1uel n GLY 35 N 1.16 -0.51 0.34 3.86 0.00 -0.57 -4.65 105.19 104.83 1uel n GLY 35 Ca 0.04 -1.27 0.18 0.00 0.00 0.00 0.00 46.02 44.97 1uel n GLY 35 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1uel h LYS 36 N 0.00 0.00 0.00 1.61 3.64 -1.76 -0.24 116.57 119.82 1uel h LYS 36 Ca 0.00 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.37 1uel h LYS 36 Cb 0.00 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1uel h LYS 36 CO 0.00 0.00 -0.02 -0.44 -2.27 0.00 0.00 179.45 176.72 1uel h ASP 37 N 0.00 0.00 0.00 4.20 3.32 -1.92 -3.23 116.42 118.79 1uel h ASP 37 Ca 0.04 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.09 1uel h ASP 37 Cb 0.45 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.00 1uel h ASP 37 CO -0.00 0.02 -1.00 0.00 -1.72 0.00 0.00 179.24 176.54 1uel n ALA 38 N -2.53 2.00 -3.24 3.45 0.00 -0.55 -4.91 120.51 114.73 1uel n ALA 38 Ca -0.03 -0.00 -0.24 0.00 0.00 0.00 0.00 53.44 53.17 1uel n ALA 38 Cb 0.11 0.41 -0.07 0.00 0.00 0.00 0.00 19.45 19.90 1uel n ALA 38 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1uel n PHE 39 N -2.32 0.81 -2.30 0.00 3.01 -0.21 -4.96 117.46 111.49 1uel n PHE 39 Ca -0.00 -3.74 -0.38 0.00 1.01 0.00 0.00 57.45 54.34 1uel n PHE 39 Cb 0.50 -0.41 -0.02 0.00 -0.01 0.00 0.00 39.48 39.54 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 -1.69 3.97 0.25 -1.08 0.04 -1.22 -3.84 135.00 131.43 1uel s PRO 40 Ca 0.37 1.80 -0.04 0.00 0.04 0.00 0.00 61.00 63.17 1uel s PRO 40 Cb 0.19 -2.58 0.46 0.00 0.04 0.00 0.00 34.50 32.61 1uel s PRO 40 CO -0.08 -0.38 1.75 0.28 0.04 0.00 0.00 177.00 178.61 1uel h VAL 41 N 2.18 0.71 0.00 -0.36 2.07 -1.92 -0.27 116.25 118.65 1uel h VAL 41 Ca -0.49 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 66.85 1uel h VAL 41 Cb 1.24 0.14 0.00 0.00 -1.52 0.00 0.00 31.29 31.15 1uel h VAL 41 CO 0.62 0.10 0.00 0.00 0.02 0.00 0.00 177.57 178.30 1uel n ALA 42 N -2.47 1.39 -0.01 1.67 0.00 -1.26 -3.36 120.51 116.48 1uel n ALA 42 Ca 0.15 0.15 0.01 0.00 0.00 0.00 0.00 53.44 53.74 1uel n ALA 42 Cb 0.40 -1.37 -0.04 0.00 0.00 0.00 0.00 19.45 18.44 1uel n ALA 42 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1uel n GLY 43 N -0.56 -0.22 3.76 0.00 0.00 -0.56 -4.91 105.19 102.70 1uel n GLY 43 Ca 0.00 -0.10 -0.38 0.00 0.00 0.00 0.00 46.02 45.54 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 -2.25 3.67 0.02 1.61 -0.21 -0.22 -1.05 119.66 121.23 1uel s GLN 44 Ca -0.02 2.06 0.04 0.00 0.02 0.00 0.00 55.36 57.46 1uel s GLN 44 Cb 0.02 -2.51 -0.02 0.00 1.00 0.00 0.00 33.01 31.51 1uel s GLN 44 CO 0.19 -0.70 -0.13 0.15 -2.12 0.00 0.00 175.29 172.68 1uel s LYS 45 N -2.57 0.95 -0.12 2.91 1.02 0.04 -4.92 119.74 117.06 1uel s LYS 45 Ca 0.63 -0.66 0.01 0.00 0.02 0.00 0.00 55.97 55.97 1uel s LYS 45 Cb -0.36 -0.94 0.02 0.00 -0.52 0.00 0.00 37.83 36.04 1uel s LYS 45 CO 0.44 0.24 -0.13 -0.51 -0.92 0.00 0.00 175.35 174.47 1uel s LEU 46 N -0.87 1.61 -0.06 3.17 2.01 -1.26 -1.40 118.68 121.88 1uel s LEU 46 Ca 0.02 -0.41 0.01 0.00 0.01 0.00 0.00 54.13 53.77 1uel s LEU 46 Cb -0.07 -1.04 0.02 0.00 0.01 0.00 0.00 46.19 45.11 1uel s LEU 46 CO 0.01 -0.03 -0.08 -0.63 1.01 0.00 0.00 176.35 176.64 1uel s ILE 47 N 1.21 0.80 -0.00 -0.59 1.09 -0.27 -0.48 121.20 122.96 1uel s ILE 47 Ca -0.02 -0.27 0.03 0.00 -1.10 0.00 0.00 60.65 59.29 1uel s ILE 47 Cb -0.14 -0.78 -0.01 0.00 -1.06 0.00 0.00 42.46 40.47 1uel s ILE 47 CO -0.05 0.29 -0.11 -0.47 -0.10 0.00 0.00 174.94 174.50 1uel s TYR 48 N 0.89 0.99 -1.06 3.97 5.04 -0.54 -1.21 117.35 125.43 1uel s TYR 48 Ca -0.11 -0.21 -0.05 0.00 -2.44 0.00 0.00 57.07 54.25 1uel s TYR 48 Cb -0.15 -0.63 0.04 0.00 0.35 0.00 0.00 41.96 41.58 1uel s TYR 48 CO 0.01 -0.01 0.26 0.00 -1.34 0.00 0.00 175.55 174.47 1uel n ALA 49 N 2.66 -0.96 -1.14 3.97 0.00 -1.26 -0.98 120.51 122.80 1uel n ALA 49 Ca -0.14 0.07 -0.05 0.00 0.00 0.00 0.00 53.44 53.32 1uel n ALA 49 Cb 0.56 -2.05 -0.02 0.00 0.00 0.00 0.00 19.45 17.94 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 -0.96 0.76 3.02 0.00 0.00 -1.26 -5.04 105.19 101.71 1uel n GLY 50 Ca -0.05 -0.64 -0.25 0.00 0.00 0.00 0.00 46.02 45.08 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 -2.17 1.71 0.05 1.61 1.02 -0.15 -5.13 119.74 116.70 1uel s LYS 51 Ca 0.00 -0.42 -0.31 0.00 0.02 0.00 0.00 55.97 55.27 1uel s LYS 51 Cb 0.00 -1.42 -0.07 0.00 -0.52 0.00 0.00 37.83 35.82 1uel s LYS 51 CO 0.00 0.03 1.51 0.42 -0.92 0.00 0.00 175.35 176.38 1uel s ILE 52 N 0.67 3.33 -0.07 2.17 1.01 -1.26 -1.47 121.20 125.58 1uel s ILE 52 Ca -0.14 0.80 -0.30 0.00 0.00 0.00 0.00 60.65 61.01 1uel s ILE 52 Cb -0.16 -3.51 -0.05 0.00 0.01 0.00 0.00 42.46 38.75 1uel s ILE 52 CO 0.04 0.01 1.65 -0.76 0.00 0.00 0.00 174.94 175.88 1uel s LEU 53 N 2.23 4.29 0.04 2.97 1.43 0.37 -4.95 118.68 125.06 1uel s LEU 53 Ca 0.68 2.19 -0.31 0.00 -1.03 0.00 0.00 54.13 55.66 1uel s LEU 53 Cb -0.36 -3.53 -0.07 0.00 0.03 0.00 0.00 46.19 42.26 1uel s LEU 53 CO 0.29 -0.95 1.46 0.20 0.23 0.00 0.00 176.35 177.59 1uel s ASN 54 N 3.40 6.78 0.17 2.29 0.01 -1.26 -4.73 114.94 121.60 1uel s ASN 54 Ca 0.73 2.25 -0.16 0.00 -0.71 0.00 0.00 52.86 54.97 1uel s ASN 54 Cb -0.33 -2.57 0.11 0.00 0.41 0.00 0.00 41.25 38.88 1uel s ASN 54 CO 0.29 -0.75 1.68 0.44 -1.51 0.00 0.00 177.10 177.26 1uel h ASP 55 N 7.73 -0.27 1.08 -1.22 5.19 -1.94 -1.80 116.42 125.19 1uel h ASP 55 Ca -0.40 0.11 0.00 0.00 -0.62 0.00 0.00 57.03 56.12 1uel h ASP 55 Cb 1.19 0.21 0.00 0.00 0.18 0.00 0.00 39.33 40.91 1uel h ASP 55 CO 0.90 -0.09 0.00 -0.67 -3.12 0.00 0.00 179.24 176.26 1uel n ASP 56 N -5.25 0.56 -4.80 6.45 2.03 -1.26 -1.25 116.55 113.02 1uel n ASP 56 Ca 0.03 0.58 -0.35 0.00 0.52 0.00 0.00 54.79 55.57 1uel n ASP 56 Cb 0.22 -0.72 -0.06 0.00 -0.72 0.00 0.00 41.12 39.83 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 -3.14 4.38 0.64 5.18 2.01 -0.68 -4.85 115.64 119.18 1uel s THR 57 Ca 0.09 1.54 -0.13 0.00 0.31 0.00 0.00 61.69 63.51 1uel s THR 57 Cb 0.12 -3.83 -0.02 0.00 0.01 0.00 0.00 72.50 68.78 1uel s THR 57 CO 0.49 -0.00 1.04 0.00 -0.69 0.00 0.00 174.62 175.46 1uel s ALA 58 N -1.79 2.84 0.32 7.40 0.00 -1.26 -1.42 121.76 127.84 1uel s ALA 58 Ca 0.52 0.12 0.12 0.00 0.00 0.00 0.00 51.96 52.73 1uel s ALA 58 Cb -0.15 -3.16 0.58 0.00 0.00 0.00 0.00 23.12 20.39 1uel s ALA 58 CO 0.20 -0.90 1.73 -0.07 0.00 0.00 0.00 175.76 176.72 1uel h LEU 59 N -0.20 0.00 -2.86 0.00 3.38 -1.65 -2.83 115.31 111.16 1uel h LEU 59 Ca -0.45 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.52 1uel h LEU 59 Cb 1.20 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.95 1uel h LEU 59 CO 0.59 0.47 -0.00 0.11 0.09 0.00 0.00 178.44 179.70 1uel h LYS 60 N 0.00 0.00 0.00 1.13 1.57 -1.87 -2.17 116.57 115.23 1uel h LYS 60 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1uel h LYS 60 Cb 0.86 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.17 1uel h LYS 60 CO 0.06 0.00 0.00 0.39 -0.57 0.00 0.00 179.45 179.33 1uel n GLU 61 N -3.26 0.21 0.00 3.15 -0.58 -1.07 -3.62 120.64 115.47 1uel n GLU 61 Ca -0.03 0.36 0.00 0.00 -0.42 0.00 0.00 57.16 57.07 1uel n GLU 61 Cb 0.08 -1.85 0.00 0.00 -0.57 0.00 0.00 31.44 29.10 1uel n GLU 61 CO 0.00 0.00 0.00 0.66 -0.48 0.00 0.00 177.13 177.31 1uel n TYR 62 N -2.23 0.00 -3.72 -0.32 4.01 -0.82 -5.04 117.16 109.04 1uel n TYR 62 Ca 0.03 0.00 -0.28 0.00 -0.16 0.00 0.00 57.90 57.49 1uel n TYR 62 Cb 0.29 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.30 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 -0.38 -3.04 -1.76 -0.72 4.76 -1.18 -4.91 118.16 110.93 1uel n LYS 63 Ca 0.00 0.37 -0.41 0.00 -2.87 0.00 0.00 58.31 55.41 1uel n LYS 63 Cb 0.02 -5.06 0.01 0.00 -1.84 0.00 0.00 35.03 28.15 1uel n LYS 63 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 1uel n ILE 64 N -4.00 2.36 -3.77 -0.18 5.41 -1.26 -5.04 119.36 112.88 1uel n ILE 64 Ca 0.03 -0.50 -0.21 0.00 1.00 0.00 0.00 62.75 63.08 1uel n ILE 64 Cb 0.51 -1.89 -0.03 0.00 -0.71 0.00 0.00 39.64 37.53 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 -0.30 5.64 -0.04 4.38 2.15 -1.26 -5.07 116.67 122.16 1uel s ASP 65 Ca 0.57 -0.31 -0.10 0.00 0.43 0.00 0.00 52.55 53.14 1uel s ASP 65 Cb -0.47 -1.21 -0.31 0.00 -0.30 0.00 0.00 42.92 40.64 1uel s ASP 65 CO 0.61 -0.30 0.69 -0.33 -0.17 0.00 0.00 175.17 175.67 1uel h GLU 66 N 1.17 0.39 0.02 4.34 5.08 -1.97 -3.39 114.58 120.22 1uel h GLU 66 Ca -0.46 -0.66 -0.27 0.00 -1.00 0.00 0.00 59.36 56.97 1uel h GLU 66 Cb 1.25 0.25 0.02 0.00 0.50 0.00 0.00 28.75 30.77 1uel h GLU 66 CO 0.57 1.30 -1.06 0.87 -1.00 0.00 0.00 179.01 179.70 1uel h LYS 67 N 0.11 0.65 -7.42 2.33 1.57 -1.98 -3.26 116.57 108.56 1uel h LYS 67 Ca -0.33 -0.72 -0.49 0.00 -1.87 0.00 0.00 60.65 57.23 1uel h LYS 67 Cb 2.10 0.21 0.10 0.00 0.08 0.00 0.00 32.23 34.72 1uel h LYS 67 CO 0.18 1.31 0.36 -0.80 -0.57 0.00 0.00 179.45 179.92 1uel s ASN 68 N -7.28 4.79 0.08 0.86 0.01 -1.26 -4.94 114.94 107.19 1uel s ASN 68 Ca -0.09 1.28 0.08 0.00 -0.71 0.00 0.00 52.86 53.42 1uel s ASN 68 Cb 0.07 -2.03 -0.04 0.00 0.41 0.00 0.00 41.25 39.66 1uel s ASN 68 CO 0.92 -1.78 -0.18 0.72 -1.51 0.00 0.00 177.10 175.26 1uel s PHE 69 N -3.20 2.54 0.33 2.20 -0.12 -1.26 -3.96 117.98 114.50 1uel s PHE 69 Ca 0.60 -0.26 0.07 0.00 -0.05 0.00 0.00 56.93 57.28 1uel s PHE 69 Cb -0.13 -1.39 -0.01 0.00 -0.63 0.00 0.00 43.02 40.85 1uel s PHE 69 CO 0.54 0.33 0.47 0.54 -0.05 0.00 0.00 175.22 177.04 1uel s VAL 70 N -1.05 4.09 -0.17 -2.49 0.11 -0.12 -4.94 120.40 115.84 1uel s VAL 70 Ca 0.16 -0.99 -0.02 0.00 -2.93 0.00 0.00 61.98 58.20 1uel s VAL 70 Cb -0.11 -3.42 -0.02 0.00 -1.53 0.00 0.00 36.38 31.31 1uel s VAL 70 CO 0.08 -0.16 -0.07 -0.69 -3.33 0.00 0.00 175.10 170.93 1uel s VAL 71 N -2.17 3.42 -0.12 2.04 1.01 -0.35 -1.43 120.40 122.80 1uel s VAL 71 Ca 0.45 -0.51 -0.04 0.00 0.00 0.00 0.00 61.98 61.88 1uel s VAL 71 Cb -0.10 -2.49 -0.03 0.00 0.00 0.00 0.00 36.38 33.76 1uel s VAL 71 CO 0.31 0.48 0.03 0.54 0.00 0.00 0.00 175.10 176.46 1uel s VAL 72 N 0.71 4.51 0.22 2.92 0.11 -0.78 -1.12 120.40 126.98 1uel s VAL 72 Ca -0.04 -0.16 -0.00 0.00 -2.93 0.00 0.00 61.98 58.86 1uel s VAL 72 Cb -0.15 -2.95 -0.04 0.00 -1.53 0.00 0.00 36.38 31.71 1uel s VAL 72 CO 0.02 0.56 0.12 0.00 -3.33 0.00 0.00 175.10 172.47 1uel s MET 73 N -0.49 1.28 -0.05 1.54 0.23 -0.49 -3.81 119.30 117.51 1uel s MET 73 Ca 0.09 -1.68 0.01 0.00 -1.03 0.00 0.00 55.69 53.08 1uel s MET 73 Cb -0.12 0.06 0.02 0.00 -1.53 0.00 0.00 34.83 33.26 1uel s MET 73 CO 0.02 -0.35 -0.05 0.54 -2.03 0.00 0.00 175.02 173.15 1uel s VAL 74 N -4.00 0.56 0.24 5.16 0.11 -1.26 -0.78 120.40 120.43 1uel s VAL 74 Ca 0.38 -0.13 0.09 0.00 -2.93 0.00 0.00 61.98 59.39 1uel s VAL 74 Cb 0.07 -0.58 -0.04 0.00 -1.53 0.00 0.00 36.38 34.30 1uel s VAL 74 CO 0.13 0.23 0.00 0.42 -3.33 0.00 0.00 175.10 172.55 1uel s THR 75 N 0.93 3.55 -0.39 5.04 -4.23 -0.22 -4.98 115.64 115.33 1uel s THR 75 Ca -0.11 -1.75 0.02 0.00 -1.18 0.00 0.00 61.69 58.67 1uel s THR 75 Cb -0.14 -2.86 0.12 0.00 1.34 0.00 0.00 72.50 70.95 1uel s THR 75 CO 0.00 -0.29 0.16 -0.54 -0.54 0.00 0.00 174.62 173.41 1uel s LYS 76 N -3.45 1.26 1.07 3.99 -0.14 -1.26 -4.84 119.74 116.37 1uel s LYS 76 Ca 0.30 -1.80 -0.16 0.00 -1.36 0.00 0.00 55.97 52.95 1uel s LYS 76 Cb -0.07 -2.56 0.12 0.00 -1.68 0.00 0.00 37.83 33.64 1uel s LYS 76 CO 0.19 -1.06 0.34 -2.30 -0.76 0.00 0.00 175.35 171.77 1uel n PRO 77 N 4.00 -1.34 0.00 -1.68 -0.02 -1.26 -4.90 135.00 129.80 1uel n PRO 77 Ca 0.04 -0.36 0.06 0.00 -2.02 0.00 0.00 63.50 61.22 1uel n PRO 77 Cb 0.38 -1.86 0.35 0.00 -0.02 0.00 0.00 33.50 32.35 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 -2.58 0.34 -4.27 -0.52 2.85 -1.26 -4.79 118.16 107.93 1uel n LYS 78 Ca 0.03 0.04 -0.16 0.00 -1.05 0.00 0.00 58.31 57.17 1uel n LYS 78 Cb 0.58 -1.50 -0.09 0.00 -0.65 0.00 0.00 35.03 33.37 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 -2.13 1.59 -1.17 0.58 0.00 -1.26 -5.06 121.76 114.32 1uel s ALA 79 Ca 0.17 -1.80 0.00 0.00 0.00 0.00 0.00 51.96 50.33 1uel s ALA 79 Cb 0.08 1.30 0.00 0.00 0.00 0.00 0.00 23.12 24.50 1uel s ALA 79 CO 0.15 -0.56 0.29 1.33 0.00 0.00 0.00 175.76 176.96 1uel n VAL 80 N -0.45 0.00 0.06 0.00 0.24 -1.26 -4.39 118.33 112.53 1uel n VAL 80 Ca 0.02 0.00 0.02 0.00 -2.04 0.00 0.00 64.34 62.35 1uel n VAL 80 Cb 0.65 -0.25 0.39 0.00 -1.47 0.00 0.00 33.84 33.16 1uel n VAL 80 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 1uel h SER 81 N 0.42 0.36 -4.33 -1.34 0.02 -1.97 -3.44 113.55 103.28 1uel h SER 81 Ca 0.00 -0.05 -0.51 0.00 -0.84 0.00 0.00 61.79 60.39 1uel h SER 81 Cb 0.21 -0.09 0.10 0.00 0.14 0.00 0.00 62.40 62.75 1uel h SER 81 CO 0.00 0.40 0.36 0.42 -1.14 0.00 0.00 176.83 176.87 1uel s THR 82 N -5.03 3.81 0.62 -2.27 -4.23 -1.26 -5.03 115.64 102.26 1uel s THR 82 Ca -0.07 0.59 -0.18 0.00 -1.18 0.00 0.00 61.69 60.85 1uel s THR 82 Cb 0.16 -3.32 -0.05 0.00 1.34 0.00 0.00 72.50 70.63 1uel s THR 82 CO 0.74 -0.77 0.78 -2.65 -0.54 0.00 0.00 174.62 172.18 1uel n PRO 83 N -3.21 0.66 -1.28 3.99 -0.02 -1.26 -5.02 135.00 128.86 1uel n PRO 83 Ca 0.07 0.26 -0.30 0.00 -2.02 0.00 0.00 63.50 61.52 1uel n PRO 83 Cb 0.54 -1.99 0.13 0.00 -0.02 0.00 0.00 33.50 32.16 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 -1.65 1.64 0.73 3.55 0.00 -1.26 -5.03 121.76 119.73 1uel s ALA 84 Ca 0.73 -0.14 -0.16 0.00 0.00 0.00 0.00 51.96 52.39 1uel s ALA 84 Cb -0.41 -3.16 -0.01 0.00 0.00 0.00 0.00 23.12 19.54 1uel s ALA 84 CO 0.50 -2.27 0.77 -2.30 0.00 0.00 0.00 175.76 172.46 1uel n PRO 85 N -3.82 0.38 0.17 0.00 -0.02 -1.26 -4.94 135.00 125.52 1uel n PRO 85 Ca 0.07 0.18 0.13 0.00 -2.02 0.00 0.00 63.50 61.86 1uel n PRO 85 Cb 0.56 -2.05 0.44 0.00 -0.02 0.00 0.00 33.50 32.44 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel h ALA 86 N -0.35 1.00 -3.97 3.55 0.00 -2.07 -3.47 119.26 113.95 1uel h ALA 86 Ca -0.46 0.00 -0.26 0.00 0.00 0.00 0.00 54.91 54.18 1uel h ALA 86 Cb 1.34 0.00 -0.06 0.00 0.00 0.00 0.00 17.79 19.07 1uel h ALA 86 CO 0.45 0.00 -0.11 -2.37 0.00 0.00 0.00 179.25 177.21 1uel n THR 87 N -2.61 0.00 -0.84 0.00 5.66 -1.26 -5.18 114.28 110.05 1uel n THR 87 Ca 0.03 -1.74 -0.31 0.00 -3.05 0.00 0.00 64.05 58.98 1uel n THR 87 Cb 0.37 1.11 0.16 0.00 -1.55 0.00 0.00 70.33 70.41 1uel n THR 87 CO 0.00 0.00 0.00 -1.48 -3.05 0.00 0.00 175.07 170.54 1uel s LEU 88 N 0.00 2.57 0.60 1.09 2.34 -1.26 -4.94 118.68 119.08 1uel s LEU 88 Ca 0.28 1.96 0.32 0.00 0.06 0.00 0.00 54.13 56.76 1uel s LEU 88 Cb -0.01 -4.35 1.89 0.00 -0.56 0.00 0.00 46.19 43.15 1uel s LEU 88 CO 0.20 -2.98 2.26 1.05 -1.06 0.00 0.00 176.35 175.82 1uel h GLU 89 N -1.78 0.00 -0.05 1.48 4.11 -2.00 -2.58 114.58 113.75 1uel h GLU 89 Ca -0.46 0.00 0.01 0.00 0.07 0.00 0.00 59.36 58.98 1uel h GLU 89 Cb 1.27 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.52 1uel h GLU 89 CO 0.46 0.01 0.04 1.25 0.07 0.00 0.00 179.01 180.84 1uel h HIS 90 N 0.00 0.00 0.00 2.06 2.76 -2.03 -2.02 115.15 115.92 1uel h HIS 90 Ca -0.00 0.00 -0.07 0.00 -2.20 0.00 0.00 60.37 58.10 1uel h HIS 90 Cb 0.04 0.00 -0.01 0.00 1.55 0.00 0.00 27.41 28.99 1uel h HIS 90 CO 0.00 0.00 -0.34 1.25 -1.30 0.00 0.00 177.93 177.54 1uel h HIS 91 N 0.00 0.00 -0.16 5.26 -0.00 -1.82 -3.35 115.15 115.07 1uel h HIS 91 Ca 0.02 0.00 -0.71 0.00 -0.00 0.00 0.00 60.37 59.68 1uel h HIS 91 Cb 0.11 0.00 -0.05 0.00 -0.00 0.00 0.00 27.41 27.47 1uel h HIS 91 CO 0.00 0.34 3.08 1.58 -0.00 0.00 0.00 177.93 182.93 1uel n HIS 92 N -3.88 3.36 -0.14 5.26 -0.00 -0.76 -4.79 115.22 114.27 1uel n HIS 92 Ca -0.01 -2.97 -0.07 0.00 -0.00 0.00 0.00 57.72 54.67 1uel n HIS 92 Cb 0.41 -2.48 0.02 0.00 -0.00 0.00 0.00 29.99 27.94 1uel n HIS 92 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 1uel h HIS 93 N 5.86 0.46 -3.77 1.57 2.76 -1.82 -3.47 115.15 116.76 1uel h HIS 93 Ca 0.58 0.02 -0.13 0.00 -2.20 0.00 0.00 60.37 58.64 1uel h HIS 93 Cb 0.60 -0.15 -0.08 0.00 1.55 0.00 0.00 27.41 29.34 1uel h HIS 93 CO 1.48 0.26 -0.12 -3.38 -1.30 0.00 0.00 177.93 174.88 1uel s HIS 94 N -6.15 0.59 0.00 5.26 -3.43 -1.26 -5.19 115.29 105.11 1uel s HIS 94 Ca -0.13 -0.94 0.00 0.00 -0.80 0.00 0.00 55.06 53.19 1uel s HIS 94 Cb 0.12 0.15 0.00 0.00 -1.43 0.00 0.00 32.58 31.41 1uel s HIS 94 CO 0.73 -1.09 0.02 1.58 -2.00 0.00 0.00 174.74 173.97