#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 2.89 -2.07 3.17 3.00 -1.26 -0.91 117.38 122.20 1uel n GLN 2 Ca 0.00 -4.55 -0.35 0.00 -0.01 0.00 0.00 57.00 52.09 1uel n GLN 2 Cb 0.00 -2.38 0.02 0.00 0.00 0.00 0.00 30.24 27.88 1uel n GLN 2 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.06 177.20 1uel s VAL 3 N -1.95 3.01 0.00 5.09 -7.23 -0.62 -4.66 120.40 114.05 1uel s VAL 3 Ca 0.31 0.59 -0.17 0.00 -1.81 0.00 0.00 61.98 60.91 1uel s VAL 3 Cb 0.01 -3.20 -0.06 0.00 0.56 0.00 0.00 36.38 33.70 1uel s VAL 3 CO -0.06 -0.17 0.47 -0.89 -0.31 0.00 0.00 175.10 174.14 1uel s THR 4 N -1.85 4.97 0.16 5.32 2.01 -1.22 -0.82 115.64 124.21 1uel s THR 4 Ca 0.73 0.97 0.09 0.00 0.31 0.00 0.00 61.69 63.79 1uel s THR 4 Cb -0.25 -3.78 -0.04 0.00 0.01 0.00 0.00 72.50 68.44 1uel s THR 4 CO 0.32 0.53 -0.14 -0.76 -0.69 0.00 0.00 174.62 173.88 1uel s LEU 5 N -0.82 2.82 0.00 4.42 2.01 0.33 -0.99 118.68 126.46 1uel s LEU 5 Ca 0.26 -0.60 0.01 0.00 0.01 0.00 0.00 54.13 53.80 1uel s LEU 5 Cb -0.17 -1.57 -0.01 0.00 0.01 0.00 0.00 46.19 44.45 1uel s LEU 5 CO 0.15 0.13 -0.04 -0.75 1.01 0.00 0.00 176.35 176.85 1uel s LYS 6 N -2.58 0.30 0.32 1.70 2.20 -0.35 -1.67 119.74 119.67 1uel s LYS 6 Ca 0.22 -0.22 0.07 0.00 -0.36 0.00 0.00 55.97 55.68 1uel s LYS 6 Cb -0.09 -0.24 -0.03 0.00 -1.51 0.00 0.00 37.83 35.96 1uel s LYS 6 CO 0.13 0.06 0.28 0.95 -0.36 0.00 0.00 175.35 176.41 1uel s THR 7 N -0.31 3.67 0.29 3.43 -4.23 -0.08 -1.15 115.64 117.26 1uel s THR 7 Ca -0.01 -1.37 0.25 0.00 -1.18 0.00 0.00 61.69 59.38 1uel s THR 7 Cb -0.03 -3.22 0.26 0.00 1.34 0.00 0.00 72.50 70.85 1uel s THR 7 CO -0.00 -0.20 1.95 -0.07 -0.54 0.00 0.00 174.62 175.76 1uel h LEU 8 N 1.28 0.00 0.00 4.79 3.38 -1.89 -2.21 115.31 120.65 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 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 1uel h LEU 8 CO 0.59 0.18 0.00 0.00 0.09 0.00 0.00 178.44 179.30 1uel n GLN 9 N -3.54 0.71 -1.40 1.13 3.00 -1.26 -4.88 117.38 111.14 1uel n GLN 9 Ca -0.01 0.00 -0.12 0.00 -0.01 0.00 0.00 57.00 56.86 1uel n GLN 9 Cb 0.33 -1.24 -0.05 0.00 0.00 0.00 0.00 30.24 29.28 1uel n GLN 9 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.06 178.00 1uel n GLN 10 N -0.74 -0.87 -3.20 -1.09 7.27 -0.83 -5.03 117.38 112.89 1uel n GLN 10 Ca 0.08 0.92 -0.30 0.00 0.07 0.00 0.00 57.00 57.77 1uel n GLN 10 Cb 0.04 -4.96 -0.04 0.00 2.41 0.00 0.00 30.24 27.69 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 -3.12 3.77 -0.01 3.69 -0.21 -1.26 -4.88 119.66 117.63 1uel s GLN 11 Ca 0.00 0.29 0.01 0.00 0.02 0.00 0.00 55.36 55.69 1uel s GLN 11 Cb 0.00 -2.55 0.00 0.00 1.00 0.00 0.00 33.01 31.46 1uel s GLN 11 CO 0.00 0.17 -0.04 0.95 -2.12 0.00 0.00 175.29 174.24 1uel s THR 12 N -2.07 0.38 0.32 -0.19 -4.23 -1.26 -0.90 115.64 107.68 1uel s THR 12 Ca 0.48 -0.17 0.04 0.00 -1.18 0.00 0.00 61.69 60.86 1uel s THR 12 Cb -0.11 -0.35 -0.01 0.00 1.34 0.00 0.00 72.50 73.37 1uel s THR 12 CO 0.26 0.12 0.34 0.49 -0.54 0.00 0.00 174.62 175.29 1uel n PHE 13 N 3.18 -0.99 -4.27 3.99 3.72 -0.67 -5.00 117.46 117.41 1uel n PHE 13 Ca -0.15 -2.46 -0.21 0.00 -0.05 0.00 0.00 57.45 54.58 1uel n PHE 13 Cb 0.57 0.37 -0.12 0.00 -0.94 0.00 0.00 39.48 39.36 1uel n PHE 13 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1uel s LYS 14 N -3.07 1.10 -0.16 -1.08 1.02 -1.26 -0.51 119.74 115.79 1uel s LYS 14 Ca 0.33 -1.23 -0.02 0.00 0.02 0.00 0.00 55.97 55.08 1uel s LYS 14 Cb 0.01 -1.18 0.05 0.00 -0.52 0.00 0.00 37.83 36.19 1uel s LYS 14 CO 0.24 0.25 0.01 0.42 -0.92 0.00 0.00 175.35 175.35 1uel s ILE 15 N -1.69 0.63 -0.72 2.17 -1.09 0.00 -4.93 121.20 115.58 1uel s ILE 15 Ca 0.09 -0.43 -0.27 0.00 -2.23 0.00 0.00 60.65 57.81 1uel s ILE 15 Cb -0.07 -0.98 0.03 0.00 -1.58 0.00 0.00 42.46 39.86 1uel s ILE 15 CO 0.04 -0.03 1.24 1.51 -1.23 0.00 0.00 174.94 176.47 1uel s ASP 16 N 1.83 6.18 0.15 3.58 -4.77 -1.26 -1.59 116.67 120.80 1uel s ASP 16 Ca 0.01 -0.47 0.06 0.00 -3.30 0.00 0.00 52.55 48.85 1uel s ASP 16 Cb -0.16 -2.54 -0.04 0.00 -1.09 0.00 0.00 42.92 39.09 1uel s ASP 16 CO -0.07 -1.76 -0.14 -0.51 0.70 0.00 0.00 175.17 173.39 1uel s ILE 17 N 5.48 1.45 -0.16 2.11 1.10 -0.09 -4.97 121.20 126.13 1uel s ILE 17 Ca 0.34 -1.95 -0.27 0.00 -0.51 0.00 0.00 60.65 58.26 1uel s ILE 17 Cb -0.09 -1.77 -0.01 0.00 0.15 0.00 0.00 42.46 40.74 1uel s ILE 17 CO 0.15 -0.53 0.89 -0.62 -2.11 0.00 0.00 174.94 172.73 1uel s ASP 18 N -2.87 7.04 0.52 4.50 -1.08 -1.26 -0.79 116.67 122.73 1uel s ASP 18 Ca 0.15 1.28 0.31 0.00 -0.52 0.00 0.00 52.55 53.77 1uel s ASP 18 Cb -0.02 -2.49 1.18 0.00 -1.46 0.00 0.00 42.92 40.13 1uel s ASP 18 CO 0.04 -0.44 1.92 1.55 0.52 0.00 0.00 175.17 178.76 1uel h PRO 19 N 7.28 0.00 0.00 4.34 0.13 -1.99 -2.99 132.00 138.78 1uel h PRO 19 Ca -0.29 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.84 1uel h PRO 19 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 1uel h PRO 19 CO 0.86 0.04 -0.41 0.93 -0.23 0.00 0.00 178.00 179.18 1uel h GLU 20 N 0.00 0.00 -7.46 0.86 5.08 -1.99 -3.18 114.58 107.89 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 0.61 0.00 0.14 0.00 0.50 0.00 0.00 28.75 30.00 1uel h GLU 20 CO 0.01 0.00 0.27 -1.21 -1.00 0.00 0.00 179.01 177.07 1uel s GLU 21 N -3.25 0.86 0.70 2.33 0.41 -1.13 -4.87 118.70 113.75 1uel s GLU 21 Ca 0.04 0.32 -0.06 0.00 -0.41 0.00 0.00 54.97 54.87 1uel s GLU 21 Cb 0.08 -1.80 0.07 0.00 -1.78 0.00 0.00 34.13 30.69 1uel s GLU 21 CO 0.71 -2.39 1.00 0.95 -0.49 0.00 0.00 175.26 175.04 1uel s THR 22 N -3.20 2.30 0.57 3.63 -4.23 -1.26 -3.00 115.64 110.45 1uel s THR 22 Ca 0.65 -0.33 0.26 0.00 -1.18 0.00 0.00 61.69 61.08 1uel s THR 22 Cb -0.15 -2.97 0.33 0.00 1.34 0.00 0.00 72.50 71.05 1uel s THR 22 CO 0.54 0.00 2.22 0.58 -0.54 0.00 0.00 174.62 177.42 1uel h VAL 23 N -0.56 0.65 -0.18 2.29 2.07 -1.21 -0.73 116.25 118.58 1uel h VAL 23 Ca -0.44 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.07 1uel h VAL 23 Cb 1.31 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 32.05 1uel h VAL 23 CO 0.57 0.00 0.04 0.50 0.02 0.00 0.00 177.57 178.69 1uel h LYS 24 N 0.00 0.26 -0.12 1.57 3.64 -1.37 -1.14 116.57 119.41 1uel h LYS 24 Ca 0.01 -0.03 -0.18 0.00 -1.27 0.00 0.00 60.65 59.18 1uel h LYS 24 Cb 0.04 -0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 31.80 1uel h LYS 24 CO -0.00 0.25 -0.67 0.00 -2.27 0.00 0.00 179.45 176.76 1uel h ALA 25 N 1.79 0.61 0.08 5.00 0.00 -1.42 -0.14 119.26 125.17 1uel h ALA 25 Ca 0.06 -0.57 0.02 0.00 0.00 0.00 0.00 54.91 54.42 1uel h ALA 25 Cb 0.12 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 1uel h ALA 25 CO -0.00 0.73 -0.18 1.25 0.00 0.00 0.00 179.25 181.04 1uel h LEU 26 N 0.35 -0.51 -0.69 0.00 5.85 -1.25 -0.87 115.31 118.19 1uel h LEU 26 Ca -0.02 0.06 0.14 0.00 0.84 0.00 0.00 57.88 58.90 1uel h LEU 26 Cb 1.24 0.20 -0.10 0.00 0.37 0.00 0.00 40.66 42.37 1uel h LEU 26 CO 0.12 -0.26 0.18 0.11 -0.34 0.00 0.00 178.44 178.25 1uel h LYS 27 N -0.34 0.29 -0.51 1.25 1.57 -1.18 -0.90 116.57 116.75 1uel h LYS 27 Ca 0.03 -0.02 0.03 0.00 -1.87 0.00 0.00 60.65 58.82 1uel h LYS 27 Cb 0.37 -0.07 -0.03 0.00 0.08 0.00 0.00 32.23 32.58 1uel h LYS 27 CO -0.12 0.19 0.30 1.05 -0.57 0.00 0.00 179.45 180.30 1uel h GLU 28 N 0.30 0.58 -0.44 3.15 4.11 -0.49 -0.09 114.58 121.70 1uel h GLU 28 Ca 0.38 -0.03 -0.11 0.00 0.07 0.00 0.00 59.36 59.66 1uel h GLU 28 Cb 0.60 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.71 1uel h GLU 28 CO -0.45 0.38 -0.18 -0.22 0.07 0.00 0.00 179.01 178.61 1uel h LYS 29 N 0.59 0.86 -0.12 1.06 1.63 -0.71 -0.17 116.57 119.71 1uel h LYS 29 Ca 0.21 -0.33 -0.00 0.00 -0.85 0.00 0.00 60.65 59.67 1uel h LYS 29 Cb 0.03 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 31.61 1uel h LYS 29 CO -0.10 0.97 0.07 0.82 -3.45 0.00 0.00 179.45 177.77 1uel h ILE 30 N 0.75 1.05 -0.38 2.00 2.04 -0.96 -0.02 117.51 121.99 1uel h ILE 30 Ca 0.11 -0.13 0.04 0.00 1.00 0.00 0.00 64.86 65.88 1uel h ILE 30 Cb 0.71 0.92 -0.04 0.00 -0.74 0.00 0.00 36.82 37.68 1uel h ILE 30 CO 0.05 0.05 0.17 -0.08 0.00 0.00 0.00 178.15 178.34 1uel h GLU 31 N 0.14 0.33 0.00 2.37 4.22 -0.85 -0.07 114.58 120.73 1uel h GLU 31 Ca 0.04 -0.02 0.00 0.00 0.08 0.00 0.00 59.36 59.47 1uel h GLU 31 Cb 0.01 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.19 1uel h GLU 31 CO -0.01 0.22 -0.02 1.03 -2.18 0.00 0.00 179.01 178.05 1uel h SER 32 N 0.34 -0.05 -0.05 1.04 0.87 -0.92 -1.12 113.55 113.66 1uel h SER 32 Ca 0.17 0.01 -0.04 0.00 -1.23 0.00 0.00 61.79 60.69 1uel h SER 32 Cb 0.11 0.02 0.00 0.00 -0.44 0.00 0.00 62.40 62.10 1uel h SER 32 CO -0.14 -0.03 -0.13 -0.08 -0.53 0.00 0.00 176.83 175.91 1uel h GLU 33 N -0.04 0.18 0.00 2.24 4.57 -0.81 -3.36 114.58 117.36 1uel h GLU 33 Ca 0.01 -0.13 0.00 0.00 -1.18 0.00 0.00 59.36 58.06 1uel h GLU 33 Cb 0.05 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.66 1uel h GLU 33 CO -0.02 0.74 -1.02 1.63 -1.18 0.00 0.00 179.01 179.16 1uel n LYS 34 N -4.63 0.23 0.00 1.92 4.76 -0.06 -5.08 118.16 115.31 1uel n LYS 34 Ca -0.08 -0.01 0.00 0.00 -2.87 0.00 0.00 58.31 55.35 1uel n LYS 34 Cb 0.38 -1.57 0.00 0.00 -1.84 0.00 0.00 35.03 32.01 1uel n LYS 34 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1uel n GLY 35 N 1.40 -0.86 0.28 0.72 0.00 -0.43 -4.58 105.19 101.72 1uel n GLY 35 Ca 0.02 -1.31 0.19 0.00 0.00 0.00 0.00 46.02 44.92 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 -0.90 1.61 2.10 -1.74 -1.59 116.57 116.05 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 -0.04 0.00 -0.90 0.00 0.00 32.23 31.29 1uel h LYS 36 CO 0.00 0.00 0.49 -0.44 -2.00 0.00 0.00 179.45 177.50 1uel h ASP 37 N 0.00 1.13 0.02 7.07 3.32 -1.92 -2.58 116.42 123.46 1uel h ASP 37 Ca 0.00 -0.10 -0.07 0.00 0.02 0.00 0.00 57.03 56.88 1uel h ASP 37 Cb 0.26 -0.29 -0.00 0.00 0.22 0.00 0.00 39.33 39.52 1uel h ASP 37 CO 0.00 0.90 -0.38 0.00 -1.72 0.00 0.00 179.24 178.05 1uel h ALA 38 N 1.28 0.05 -2.39 3.45 0.00 -1.64 -3.45 119.26 116.55 1uel h ALA 38 Ca 0.32 -0.68 -0.59 0.00 0.00 0.00 0.00 54.91 53.96 1uel h ALA 38 Cb 0.03 0.16 -0.38 0.00 0.00 0.00 0.00 17.79 17.60 1uel h ALA 38 CO -0.05 0.20 -0.96 -0.06 0.00 0.00 0.00 179.25 178.38 1uel s PHE 39 N -2.28 1.17 0.32 0.00 0.08 -0.66 -4.91 117.98 111.70 1uel s PHE 39 Ca -0.20 -2.36 -0.28 0.00 0.12 0.00 0.00 56.93 54.22 1uel s PHE 39 Cb -0.01 -0.98 -0.09 0.00 -0.57 0.00 0.00 43.02 41.37 1uel s PHE 39 CO 0.69 -0.82 1.08 -1.25 -0.10 0.00 0.00 175.22 174.82 1uel s PRO 40 N 0.02 4.49 0.23 0.24 0.04 -0.97 -3.92 135.00 135.12 1uel s PRO 40 Ca 0.32 1.70 -0.06 0.00 0.04 0.00 0.00 61.00 63.01 1uel s PRO 40 Cb 0.03 -2.98 0.36 0.00 0.04 0.00 0.00 34.50 31.95 1uel s PRO 40 CO -0.19 0.10 1.79 0.28 0.04 0.00 0.00 177.00 179.01 1uel h VAL 41 N 2.80 0.86 0.00 -0.36 2.07 -1.90 0.11 116.25 119.83 1uel h VAL 41 Ca -0.47 -0.22 -0.03 0.00 0.82 0.00 0.00 66.70 66.79 1uel h VAL 41 Cb 1.21 0.15 -0.00 0.00 -1.52 0.00 0.00 31.29 31.13 1uel h VAL 41 CO 0.65 0.12 -0.17 0.00 0.02 0.00 0.00 177.57 178.20 1uel h ALA 42 N 1.44 1.00 0.00 1.67 0.00 -1.98 -3.27 119.26 118.13 1uel h ALA 42 Ca 0.37 -0.15 -0.20 0.00 0.00 0.00 0.00 54.91 54.92 1uel h ALA 42 Cb 0.38 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1uel h ALA 42 CO -0.27 0.21 -2.19 0.41 0.00 0.00 0.00 179.25 177.41 1uel n GLY 43 N 0.23 -0.97 3.73 0.00 0.00 -0.80 -4.93 105.19 102.45 1uel n GLY 43 Ca 0.01 -0.40 -0.39 0.00 0.00 0.00 0.00 46.02 45.23 1uel n GLY 43 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1uel n GLN 44 N -2.52 1.63 -4.21 1.61 6.02 0.32 -0.56 117.38 119.66 1uel n GLN 44 Ca -0.20 0.60 -0.19 0.00 -0.01 0.00 0.00 57.00 57.20 1uel n GLN 44 Cb 0.89 -2.52 -0.12 0.00 1.02 0.00 0.00 30.24 29.50 1uel n GLN 44 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1uel s LYS 45 N -2.83 0.88 -0.13 -1.09 -0.14 -0.07 -4.88 119.74 111.48 1uel s LYS 45 Ca 0.71 -0.96 -0.00 0.00 -1.36 0.00 0.00 55.97 54.36 1uel s LYS 45 Cb -0.42 -0.92 0.02 0.00 -1.68 0.00 0.00 37.83 34.83 1uel s LYS 45 CO 0.49 0.21 -0.10 -1.17 -0.76 0.00 0.00 175.35 174.02 1uel s LEU 46 N -1.68 1.37 -0.12 3.17 1.98 -1.26 -1.84 118.68 120.29 1uel s LEU 46 Ca -0.00 -0.37 0.01 0.00 -2.89 0.00 0.00 54.13 50.87 1uel s LEU 46 Cb -0.10 -0.97 0.02 0.00 0.66 0.00 0.00 46.19 45.80 1uel s LEU 46 CO 0.02 -0.09 -0.12 -0.63 -1.89 0.00 0.00 176.35 173.63 1uel s ILE 47 N 1.62 1.38 0.05 6.68 1.09 -0.10 -0.67 121.20 131.25 1uel s ILE 47 Ca 0.05 -0.53 0.04 0.00 -1.10 0.00 0.00 60.65 59.11 1uel s ILE 47 Cb -0.13 -1.31 -0.03 0.00 -1.06 0.00 0.00 42.46 39.94 1uel s ILE 47 CO -0.09 0.42 -0.11 -0.47 -0.10 0.00 0.00 174.94 174.59 1uel s TYR 48 N 1.38 0.95 -0.91 3.97 5.04 -0.72 -1.75 117.35 125.32 1uel s TYR 48 Ca 0.01 -0.45 0.00 0.00 -2.44 0.00 0.00 57.07 54.19 1uel s TYR 48 Cb -0.13 -0.55 0.00 0.00 0.35 0.00 0.00 41.96 41.62 1uel s TYR 48 CO -0.07 -0.01 0.00 0.00 -1.34 0.00 0.00 175.55 174.13 1uel n ALA 49 N 1.50 -0.70 -1.41 3.97 0.00 -1.26 -1.23 120.51 121.37 1uel n ALA 49 Ca -0.21 0.10 -0.07 0.00 0.00 0.00 0.00 53.44 53.25 1uel n ALA 49 Cb 0.55 -1.30 -0.03 0.00 0.00 0.00 0.00 19.45 18.67 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 -0.66 0.75 3.06 0.00 0.00 -1.26 -5.06 105.19 102.03 1uel n GLY 50 Ca -0.12 -0.69 -0.14 0.00 0.00 0.00 0.00 46.02 45.07 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 -3.00 0.56 -0.06 1.61 -0.14 -0.37 -5.13 119.74 113.21 1uel s LYS 51 Ca 0.00 -0.66 -0.30 0.00 -1.36 0.00 0.00 55.97 53.65 1uel s LYS 51 Cb 0.00 -0.40 -0.04 0.00 -1.68 0.00 0.00 37.83 35.71 1uel s LYS 51 CO 0.00 0.08 1.34 0.42 -0.76 0.00 0.00 175.35 176.44 1uel s ILE 52 N -1.10 3.98 0.28 2.17 1.01 -1.26 -1.75 121.20 124.53 1uel s ILE 52 Ca -0.06 1.29 -0.29 0.00 0.00 0.00 0.00 60.65 61.58 1uel s ILE 52 Cb -0.08 -3.83 -0.10 0.00 0.01 0.00 0.00 42.46 38.46 1uel s ILE 52 CO 0.00 -0.04 1.34 -0.76 0.00 0.00 0.00 174.94 175.48 1uel s LEU 53 N 2.83 4.42 -0.17 2.97 1.43 0.15 -4.98 118.68 125.33 1uel s LEU 53 Ca 0.61 2.61 -0.29 0.00 -1.03 0.00 0.00 54.13 56.02 1uel s LEU 53 Cb -0.27 -3.63 -0.04 0.00 0.03 0.00 0.00 46.19 42.28 1uel s LEU 53 CO 0.23 -0.57 1.65 0.21 0.23 0.00 0.00 176.35 178.10 1uel s ASN 54 N -0.09 6.43 0.55 2.29 3.84 -1.26 -4.76 114.94 121.94 1uel s ASN 54 Ca 0.53 1.82 0.30 0.00 0.21 0.00 0.00 52.86 55.72 1uel s ASN 54 Cb -0.39 -2.53 1.63 0.00 -0.55 0.00 0.00 41.25 39.40 1uel s ASN 54 CO 0.47 -1.19 2.13 -2.24 -2.79 0.00 0.00 177.10 173.48 1uel h ASP 55 N 10.55 0.00 0.75 -4.21 2.03 -1.94 -1.38 116.42 122.22 1uel h ASP 55 Ca -0.36 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.94 1uel h ASP 55 Cb 1.16 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.66 1uel h ASP 55 CO 0.98 0.08 -0.03 -0.67 -1.03 0.00 0.00 179.24 178.57 1uel n ASP 56 N -3.56 0.06 -4.92 4.15 2.03 -1.26 -1.06 116.55 111.99 1uel n ASP 56 Ca -0.02 0.11 -0.30 0.00 0.52 0.00 0.00 54.79 55.10 1uel n ASP 56 Cb 0.20 -0.34 -0.04 0.00 -0.72 0.00 0.00 41.12 40.22 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 -2.78 5.30 0.58 5.18 2.01 -0.52 -4.89 115.64 120.51 1uel s THR 57 Ca 0.21 -0.32 -0.16 0.00 0.31 0.00 0.00 61.69 61.73 1uel s THR 57 Cb 0.20 -3.66 -0.04 0.00 0.01 0.00 0.00 72.50 69.00 1uel s THR 57 CO 0.51 0.03 1.04 0.00 -0.69 0.00 0.00 174.62 175.51 1uel s ALA 58 N -1.63 2.81 0.36 7.40 0.00 -1.26 -1.39 121.76 128.04 1uel s ALA 58 Ca 0.37 0.33 0.06 0.00 0.00 0.00 0.00 51.96 52.72 1uel s ALA 58 Cb -0.12 -3.21 0.67 0.00 0.00 0.00 0.00 23.12 20.46 1uel s ALA 58 CO 0.27 -0.71 1.90 -0.07 0.00 0.00 0.00 175.76 177.15 1uel h LEU 59 N 0.48 0.43 -1.18 0.00 3.38 -1.66 -2.78 115.31 113.97 1uel h LEU 59 Ca -0.47 -0.07 0.17 0.00 0.09 0.00 0.00 57.88 57.60 1uel h LEU 59 Cb 1.21 -0.11 -0.09 0.00 0.09 0.00 0.00 40.66 41.76 1uel h LEU 59 CO 0.58 0.50 0.61 0.50 0.09 0.00 0.00 178.44 180.72 1uel h LYS 60 N 0.44 0.69 -0.28 1.13 3.64 -1.84 -2.34 116.57 118.01 1uel h LYS 60 Ca 0.10 -0.04 -0.07 0.00 -1.27 0.00 0.00 60.65 59.37 1uel h LYS 60 Cb 0.31 -0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 31.95 1uel h LYS 60 CO 0.01 0.46 -0.13 0.93 -2.27 0.00 0.00 179.45 178.45 1uel h GLU 61 N 0.71 0.47 -0.02 1.90 4.39 -1.85 -3.05 114.58 117.13 1uel h GLU 61 Ca 0.52 -0.13 0.00 0.00 0.34 0.00 0.00 59.36 60.08 1uel h GLU 61 Cb 0.86 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.46 1uel h GLU 61 CO -0.28 0.60 -0.34 0.66 -1.16 0.00 0.00 179.01 178.48 1uel n TYR 62 N -4.21 0.00 -2.64 4.33 4.01 -0.93 -4.98 117.16 112.76 1uel n TYR 62 Ca 0.00 0.00 -0.16 0.00 -0.16 0.00 0.00 57.90 57.58 1uel n TYR 62 Cb 0.32 -0.03 -0.00 0.00 -0.31 0.00 0.00 39.34 39.32 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 -0.02 -2.59 -1.77 -0.72 5.02 -0.93 -4.90 118.16 112.25 1uel n LYS 63 Ca 0.11 0.66 -0.42 0.00 -2.02 0.00 0.00 58.31 56.64 1uel n LYS 63 Cb 0.45 -5.30 -0.02 0.00 -0.02 0.00 0.00 35.03 30.13 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 -2.77 2.07 0.13 -0.18 1.01 -1.25 -5.01 121.20 115.20 1uel s ILE 64 Ca 0.09 0.06 0.03 0.00 0.00 0.00 0.00 60.65 60.83 1uel s ILE 64 Cb -0.05 -3.04 -0.04 0.00 0.01 0.00 0.00 42.46 39.35 1uel s ILE 64 CO 0.11 0.01 0.22 -0.62 0.00 0.00 0.00 174.94 174.66 1uel s ASP 65 N 0.69 6.08 0.21 3.58 -1.08 -1.26 -5.04 116.67 119.85 1uel s ASP 65 Ca 0.66 0.11 0.02 0.00 -0.52 0.00 0.00 52.55 52.82 1uel s ASP 65 Cb -0.48 -1.78 0.15 0.00 -1.46 0.00 0.00 42.92 39.35 1uel s ASP 65 CO 0.43 0.09 1.49 -0.33 0.52 0.00 0.00 175.17 177.38 1uel h GLU 66 N 2.50 0.29 0.08 4.34 5.08 -1.95 -3.27 114.58 121.65 1uel h GLU 66 Ca -0.47 -0.23 -0.26 0.00 -1.00 0.00 0.00 59.36 57.40 1uel h GLU 66 Cb 1.19 0.04 0.01 0.00 0.50 0.00 0.00 28.75 30.49 1uel h GLU 66 CO 0.69 0.86 -1.12 0.87 -1.00 0.00 0.00 179.01 179.31 1uel h LYS 67 N 0.21 0.40 -7.56 2.33 1.57 -1.97 -3.31 116.57 108.23 1uel h LYS 67 Ca -0.02 -0.53 -0.46 0.00 -1.87 0.00 0.00 60.65 57.77 1uel h LYS 67 Cb 1.22 0.17 0.12 0.00 0.08 0.00 0.00 32.23 33.83 1uel h LYS 67 CO 0.11 1.20 0.34 1.21 -0.57 0.00 0.00 179.45 181.74 1uel s ASN 68 N -7.18 3.74 0.02 0.86 3.84 -1.23 -4.91 114.94 110.07 1uel s ASN 68 Ca -0.06 0.83 0.08 0.00 0.21 0.00 0.00 52.86 53.92 1uel s ASN 68 Cb 0.07 -1.32 -0.02 0.00 -0.55 0.00 0.00 41.25 39.44 1uel s ASN 68 CO 0.89 -2.39 -0.25 0.72 -2.79 0.00 0.00 177.10 173.27 1uel s PHE 69 N -3.43 2.26 0.38 0.43 -0.12 -1.26 -3.46 117.98 112.78 1uel s PHE 69 Ca 0.64 -0.42 0.03 0.00 -0.05 0.00 0.00 56.93 57.13 1uel s PHE 69 Cb -0.12 -1.40 -0.01 0.00 -0.63 0.00 0.00 43.02 40.86 1uel s PHE 69 CO 0.52 0.05 0.56 0.54 -0.05 0.00 0.00 175.22 176.84 1uel s VAL 70 N -0.71 4.30 -0.14 -2.49 0.11 -0.16 -4.98 120.40 116.34 1uel s VAL 70 Ca 0.11 -0.69 -0.01 0.00 -2.93 0.00 0.00 61.98 58.45 1uel s VAL 70 Cb -0.10 -3.55 -0.02 0.00 -1.53 0.00 0.00 36.38 31.18 1uel s VAL 70 CO 0.01 -0.31 -0.10 -0.69 -3.33 0.00 0.00 175.10 170.68 1uel s VAL 71 N -2.35 3.37 -0.07 2.04 1.01 -0.72 -1.22 120.40 122.47 1uel s VAL 71 Ca 0.45 -0.55 0.04 0.00 0.00 0.00 0.00 61.98 61.91 1uel s VAL 71 Cb -0.10 -2.44 -0.02 0.00 0.00 0.00 0.00 36.38 33.83 1uel s VAL 71 CO 0.35 0.52 -0.17 0.54 0.00 0.00 0.00 175.10 176.34 1uel s VAL 72 N 0.30 2.82 0.34 2.92 0.11 -0.30 -0.93 120.40 125.66 1uel s VAL 72 Ca -0.08 -0.80 0.05 0.00 -2.93 0.00 0.00 61.98 58.23 1uel s VAL 72 Cb -0.15 -2.10 -0.03 0.00 -1.53 0.00 0.00 36.38 32.57 1uel s VAL 72 CO 0.05 0.57 0.21 0.00 -3.33 0.00 0.00 175.10 172.60 1uel s MET 73 N -0.40 1.74 0.06 1.54 0.23 -0.77 -3.83 119.30 117.87 1uel s MET 73 Ca 0.04 -2.02 0.06 0.00 -1.03 0.00 0.00 55.69 52.74 1uel s MET 73 Cb -0.12 0.02 -0.03 0.00 -1.53 0.00 0.00 34.83 33.17 1uel s MET 73 CO 0.02 -0.56 -0.16 0.54 -2.03 0.00 0.00 175.02 172.83 1uel s VAL 74 N -3.46 1.26 0.15 5.16 0.11 -1.26 -0.89 120.40 121.47 1uel s VAL 74 Ca 0.35 -1.20 0.06 0.00 -2.93 0.00 0.00 61.98 58.26 1uel s VAL 74 Cb 0.03 -1.15 -0.04 0.00 -1.53 0.00 0.00 36.38 33.68 1uel s VAL 74 CO 0.22 -0.06 -0.13 0.42 -3.33 0.00 0.00 175.10 172.22 1uel s THR 75 N -1.03 1.37 -0.18 5.04 -4.23 0.27 -4.93 115.64 111.96 1uel s THR 75 Ca 0.02 -1.97 -0.29 0.00 -1.18 0.00 0.00 61.69 58.26 1uel s THR 75 Cb -0.09 -1.78 -0.00 0.00 1.34 0.00 0.00 72.50 71.97 1uel s THR 75 CO 0.02 -0.59 1.11 -0.54 -0.54 0.00 0.00 174.62 174.09 1uel s LYS 76 N -3.33 4.29 0.84 3.99 -0.14 -1.26 -4.70 119.74 119.43 1uel s LYS 76 Ca 0.15 1.48 -0.14 0.00 -1.36 0.00 0.00 55.97 56.10 1uel s LYS 76 Cb -0.01 -3.65 -0.00 0.00 -1.68 0.00 0.00 37.83 32.48 1uel s LYS 76 CO 0.03 -0.59 0.44 -2.30 -0.76 0.00 0.00 175.35 172.18 1uel n PRO 77 N 6.09 0.01 -0.05 -1.68 -0.02 -1.26 -4.96 135.00 133.13 1uel n PRO 77 Ca 0.12 0.05 0.10 0.00 -2.02 0.00 0.00 63.50 61.74 1uel n PRO 77 Cb 0.46 -1.83 0.11 0.00 -0.02 0.00 0.00 33.50 32.22 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 -1.15 1.85 0.00 -0.52 4.76 -1.26 -4.66 118.16 117.18 1uel n LYS 78 Ca 0.08 -1.77 0.00 0.00 -2.87 0.00 0.00 58.31 53.75 1uel n LYS 78 Cb 0.52 -1.39 0.00 0.00 -1.84 0.00 0.00 35.03 32.32 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1uel n ALA 79 N 1.11 1.94 0.02 7.82 0.00 -1.26 -4.04 120.51 126.11 1uel n ALA 79 Ca 0.13 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.58 1uel n ALA 79 Cb 0.49 -1.00 0.35 0.00 0.00 0.00 0.00 19.45 19.29 1uel n ALA 79 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1uel h VAL 80 N 0.15 1.17 -4.06 0.00 2.07 -2.01 -3.45 116.25 110.12 1uel h VAL 80 Ca 0.00 -0.62 -0.33 0.00 0.82 0.00 0.00 66.70 66.56 1uel h VAL 80 Cb 0.39 0.88 -0.14 0.00 -1.52 0.00 0.00 31.29 30.90 1uel h VAL 80 CO 0.00 0.22 -0.60 -0.44 0.02 0.00 0.00 177.57 176.77 1uel s SER 81 N -6.75 0.98 -0.00 0.57 0.01 -1.26 -5.13 113.70 102.11 1uel s SER 81 Ca -0.07 -1.43 -0.30 0.00 1.31 0.00 0.00 55.95 55.46 1uel s SER 81 Cb 0.16 0.28 -0.08 0.00 0.21 0.00 0.00 66.02 66.59 1uel s SER 81 CO 0.75 -0.80 1.92 0.42 0.41 0.00 0.00 173.24 175.94 1uel s THR 82 N -3.83 3.14 0.19 1.44 -4.23 -1.26 -4.96 115.64 106.12 1uel s THR 82 Ca 0.38 0.16 -0.33 0.00 -1.18 0.00 0.00 61.69 60.72 1uel s THR 82 Cb 0.07 -3.11 -0.14 0.00 1.34 0.00 0.00 72.50 70.66 1uel s THR 82 CO 0.14 -0.02 1.39 -2.65 -0.54 0.00 0.00 174.62 172.94 1uel n PRO 83 N 7.54 1.79 -3.41 3.99 -0.02 -1.26 -5.00 135.00 138.64 1uel n PRO 83 Ca 0.20 0.64 -0.26 0.00 -2.02 0.00 0.00 63.50 62.06 1uel n PRO 83 Cb 0.42 -2.29 -0.10 0.00 -0.02 0.00 0.00 33.50 31.50 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 0.19 0.72 1.03 3.55 0.00 -1.26 -5.15 121.76 120.83 1uel s ALA 84 Ca 0.73 -1.81 -0.15 0.00 0.00 0.00 0.00 51.96 50.73 1uel s ALA 84 Cb -0.73 -1.71 0.09 0.00 0.00 0.00 0.00 23.12 20.77 1uel s ALA 84 CO 0.47 -2.09 0.34 -2.30 0.00 0.00 0.00 175.76 172.19 1uel n PRO 85 N 3.75 -0.96 0.17 0.00 -0.02 -1.26 -4.87 135.00 131.81 1uel n PRO 85 Ca 0.16 -0.25 0.12 0.00 -2.02 0.00 0.00 63.50 61.52 1uel n PRO 85 Cb 0.42 -1.85 0.63 0.00 -0.02 0.00 0.00 33.50 32.67 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 -1.86 1.00 0.00 3.55 0.00 -2.02 -1.84 119.26 118.09 1uel h ALA 86 Ca -0.49 0.00 -0.06 0.00 0.00 0.00 0.00 54.91 54.37 1uel h ALA 86 Cb 1.31 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.10 1uel h ALA 86 CO 0.37 0.00 -0.27 1.15 0.00 0.00 0.00 179.25 180.51 1uel h THR 87 N 0.00 0.99 -4.11 0.00 2.02 -1.90 -3.46 112.91 106.45 1uel h THR 87 Ca 0.00 -0.98 -0.45 0.00 0.77 0.00 0.00 66.41 65.75 1uel h THR 87 Cb 0.02 1.56 0.15 0.00 -1.74 0.00 0.00 68.15 68.14 1uel h THR 87 CO 0.00 0.26 0.38 -0.76 0.37 0.00 0.00 175.52 175.77 1uel s LEU 88 N -7.86 2.39 0.04 2.58 2.01 -0.69 -4.96 118.68 112.18 1uel s LEU 88 Ca -0.03 0.48 0.07 0.00 0.01 0.00 0.00 54.13 54.66 1uel s LEU 88 Cb 0.14 -2.60 0.33 0.00 0.01 0.00 0.00 46.19 44.07 1uel s LEU 88 CO 0.68 -2.70 1.23 -1.84 1.01 0.00 0.00 176.35 174.73 1uel n GLU 89 N -3.78 0.02 -1.76 1.70 0.28 -1.26 -4.62 120.64 111.21 1uel n GLU 89 Ca 0.13 0.43 -0.23 0.00 -0.16 0.00 0.00 57.16 57.33 1uel n GLU 89 Cb 0.60 -1.55 -0.05 0.00 1.43 0.00 0.00 31.44 31.86 1uel n GLU 89 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 177.13 175.39 1uel s HIS 90 N -3.06 1.39 -1.22 -1.84 2.46 -1.26 -4.91 115.29 106.84 1uel s HIS 90 Ca 0.02 1.40 -0.21 0.00 0.47 0.00 0.00 55.06 56.75 1uel s HIS 90 Cb 0.04 -3.70 -0.02 0.00 -0.13 0.00 0.00 32.58 28.77 1uel s HIS 90 CO 0.12 -1.81 1.84 -1.01 -2.47 0.00 0.00 174.74 171.41 1uel s HIS 91 N 12.48 2.30 0.58 3.88 3.76 -1.26 -4.66 115.29 132.37 1uel s HIS 91 Ca 0.84 -0.42 0.27 0.00 -0.15 0.00 0.00 55.06 55.60 1uel s HIS 91 Cb -0.11 -4.33 1.73 0.00 1.11 0.00 0.00 32.58 30.97 1uel s HIS 91 CO 0.09 -1.48 2.23 1.12 -0.85 0.00 0.00 174.74 175.85 1uel h HIS 92 N 8.87 0.00 -1.29 1.40 2.07 -1.94 -3.38 115.15 120.88 1uel h HIS 92 Ca 0.31 0.00 -0.43 0.00 -2.85 0.00 0.00 60.37 57.40 1uel h HIS 92 Cb 0.91 0.00 -0.06 0.00 2.57 0.00 0.00 27.41 30.84 1uel h HIS 92 CO 1.30 0.00 1.07 -1.58 -3.07 0.00 0.00 177.93 175.65 1uel s HIS 93 N -4.71 1.94 0.27 6.12 5.65 -1.26 -4.94 115.29 118.36 1uel s HIS 93 Ca -0.05 0.34 0.03 0.00 0.25 0.00 0.00 55.06 55.63 1uel s HIS 93 Cb 0.15 -4.23 -0.04 0.00 -1.18 0.00 0.00 32.58 27.29 1uel s HIS 93 CO 0.57 -1.96 0.20 -1.58 -0.65 0.00 0.00 174.74 171.31 1uel s HIS 94 N 8.47 1.48 -1.62 3.88 5.04 -1.26 -5.26 115.29 126.01 1uel s HIS 94 Ca 0.61 -1.50 0.00 0.00 -1.54 0.00 0.00 55.06 52.63 1uel s HIS 94 Cb -0.07 -0.67 0.00 0.00 0.04 0.00 0.00 32.58 31.88 1uel s HIS 94 CO 0.05 -0.73 0.41 0.72 -2.34 0.00 0.00 174.74 172.85