#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 3.83 -1.72 3.17 6.02 -1.26 -0.90 117.38 126.51 1uel n GLN 2 Ca 0.00 -4.11 -0.43 0.00 -0.01 0.00 0.00 57.00 52.46 1uel n GLN 2 Cb 0.00 -2.74 -0.02 0.00 1.02 0.00 0.00 30.24 28.50 1uel n GLN 2 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 1uel n VAL 3 N 2.82 0.85 -2.71 5.09 0.31 -0.70 -4.71 118.33 119.28 1uel n VAL 3 Ca 0.32 -0.21 -0.42 0.00 -0.01 0.00 0.00 64.34 64.02 1uel n VAL 3 Cb 0.37 -1.83 -0.03 0.00 -0.91 0.00 0.00 33.84 31.44 1uel n VAL 3 CO 0.00 0.00 0.00 -0.89 -1.32 0.00 0.00 176.83 174.62 1uel s THR 4 N 0.15 4.75 0.05 2.52 2.01 -1.24 -0.99 115.64 122.89 1uel s THR 4 Ca 0.67 2.05 0.01 0.00 0.31 0.00 0.00 61.69 64.73 1uel s THR 4 Cb -0.54 -4.31 -0.04 0.00 0.01 0.00 0.00 72.50 67.62 1uel s THR 4 CO 0.47 0.20 0.10 -0.76 -0.69 0.00 0.00 174.62 173.93 1uel s LEU 5 N 0.74 3.91 -0.04 4.42 2.01 0.67 -0.54 118.68 129.86 1uel s LEU 5 Ca 0.51 0.08 -0.01 0.00 0.01 0.00 0.00 54.13 54.72 1uel s LEU 5 Cb -0.22 -2.47 0.03 0.00 0.01 0.00 0.00 46.19 43.54 1uel s LEU 5 CO 0.29 0.21 0.02 -0.75 1.01 0.00 0.00 176.35 177.12 1uel s LYS 6 N -2.17 0.22 0.74 1.70 2.20 -0.40 -2.51 119.74 119.51 1uel s LYS 6 Ca 0.28 0.19 -0.10 0.00 -0.36 0.00 0.00 55.97 55.97 1uel s LYS 6 Cb -0.12 -0.58 0.05 0.00 -1.51 0.00 0.00 37.83 35.68 1uel s LYS 6 CO 0.20 -0.23 1.09 0.95 -0.36 0.00 0.00 175.35 177.00 1uel s THR 7 N 1.58 2.54 0.23 3.43 -4.23 -0.25 -1.50 115.64 117.45 1uel s THR 7 Ca -0.02 0.04 0.31 0.00 -1.18 0.00 0.00 61.69 60.84 1uel s THR 7 Cb -0.13 -3.15 0.34 0.00 1.34 0.00 0.00 72.50 70.91 1uel s THR 7 CO -0.03 -0.18 2.01 -0.07 -0.54 0.00 0.00 174.62 175.81 1uel h LEU 8 N -0.77 0.00 0.00 4.79 3.38 -1.90 -1.44 115.31 119.36 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 1.30 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.05 1uel h LEU 8 CO 0.64 0.08 0.00 0.00 0.09 0.00 0.00 178.44 179.24 1uel n GLN 9 N -3.26 0.87 -2.01 1.13 6.02 -1.26 -4.90 117.38 113.96 1uel n GLN 9 Ca -0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 57.00 56.82 1uel n GLN 9 Cb 0.30 -1.25 -0.03 0.00 1.02 0.00 0.00 30.24 30.28 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 -0.75 -1.30 -3.29 -1.09 6.02 -0.54 -5.02 117.38 111.41 1uel n GLN 10 Ca 0.10 0.93 -0.36 0.00 -0.01 0.00 0.00 57.00 57.66 1uel n GLN 10 Cb 0.05 -5.30 -0.06 0.00 1.02 0.00 0.00 30.24 25.95 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 -4.32 4.07 -0.02 -1.09 -1.52 -1.26 -4.82 119.66 110.69 1uel s GLN 11 Ca 0.00 0.61 0.02 0.00 -1.95 0.00 0.00 55.36 54.05 1uel s GLN 11 Cb 0.00 -2.97 0.00 0.00 -0.22 0.00 0.00 33.01 29.83 1uel s GLN 11 CO 0.00 0.48 -0.09 0.95 -0.25 0.00 0.00 175.29 176.39 1uel s THR 12 N -1.42 0.74 0.34 -0.19 -4.23 -1.26 -1.09 115.64 108.53 1uel s THR 12 Ca 0.38 -0.35 -0.06 0.00 -1.18 0.00 0.00 61.69 60.48 1uel s THR 12 Cb -0.16 -0.66 0.01 0.00 1.34 0.00 0.00 72.50 73.03 1uel s THR 12 CO 0.19 0.23 0.54 0.72 -0.54 0.00 0.00 174.62 175.76 1uel s PHE 13 N 0.15 0.83 0.18 3.99 -0.71 -1.05 -5.02 117.98 116.35 1uel s PHE 13 Ca -0.02 -1.16 0.06 0.00 -1.04 0.00 0.00 56.93 54.78 1uel s PHE 13 Cb -0.08 0.11 -0.04 0.00 -1.21 0.00 0.00 43.02 41.81 1uel s PHE 13 CO 0.00 -1.21 0.07 0.15 -1.34 0.00 0.00 175.22 172.89 1uel s LYS 14 N -2.98 2.63 -0.20 1.99 1.02 -1.26 -0.24 119.74 120.70 1uel s LYS 14 Ca 0.27 -1.02 -0.00 0.00 0.02 0.00 0.00 55.97 55.23 1uel s LYS 14 Cb -0.01 -2.48 0.05 0.00 -0.52 0.00 0.00 37.83 34.87 1uel s LYS 14 CO 0.18 0.46 -0.04 0.42 -0.92 0.00 0.00 175.35 175.45 1uel s ILE 15 N -1.79 1.20 -0.55 2.17 -1.09 -0.16 -4.91 121.20 116.07 1uel s ILE 15 Ca 0.29 -0.88 -0.28 0.00 -2.23 0.00 0.00 60.65 57.55 1uel s ILE 15 Cb -0.09 -1.47 0.01 0.00 -1.58 0.00 0.00 42.46 39.33 1uel s ILE 15 CO 0.21 -0.03 1.40 -0.62 -1.23 0.00 0.00 174.94 174.66 1uel s ASP 16 N 1.57 6.17 0.15 3.58 2.15 -1.26 -1.71 116.67 127.31 1uel s ASP 16 Ca -0.02 0.31 0.09 0.00 0.43 0.00 0.00 52.55 53.36 1uel s ASP 16 Cb -0.17 -2.55 -0.04 0.00 -0.30 0.00 0.00 42.92 39.86 1uel s ASP 16 CO -0.07 -1.67 -0.20 -0.51 -0.17 0.00 0.00 175.17 172.55 1uel s ILE 17 N 5.92 1.88 -0.15 4.11 1.10 -0.08 -4.83 121.20 129.15 1uel s ILE 17 Ca 0.52 -1.82 -0.25 0.00 -0.51 0.00 0.00 60.65 58.60 1uel s ILE 17 Cb -0.11 -1.81 -0.02 0.00 0.15 0.00 0.00 42.46 40.67 1uel s ILE 17 CO 0.26 -0.20 0.79 -0.62 -2.11 0.00 0.00 174.94 173.06 1uel s ASP 18 N -2.43 6.94 0.49 4.50 -1.08 -1.26 -0.48 116.67 123.35 1uel s ASP 18 Ca 0.14 1.15 0.28 0.00 -0.52 0.00 0.00 52.55 53.60 1uel s ASP 18 Cb -0.07 -2.44 1.10 0.00 -1.46 0.00 0.00 42.92 40.05 1uel s ASP 18 CO 0.06 -0.33 1.89 1.55 0.52 0.00 0.00 175.17 178.86 1uel h PRO 19 N 7.25 0.00 0.00 4.34 0.13 -1.98 -2.89 132.00 138.84 1uel h PRO 19 Ca -0.32 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.79 1uel h PRO 19 Cb 1.15 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.27 1uel h PRO 19 CO 0.81 0.11 -0.10 0.93 -0.23 0.00 0.00 178.00 179.52 1uel h GLU 20 N 0.00 0.00 -7.50 0.86 5.08 -1.98 -2.94 114.58 108.10 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 0.65 0.00 0.13 0.00 0.50 0.00 0.00 28.75 30.03 1uel h GLU 20 CO 0.01 0.10 0.30 -1.21 -1.00 0.00 0.00 179.01 177.21 1uel s GLU 21 N -3.16 1.03 0.66 2.33 0.41 -1.09 -4.83 118.70 114.04 1uel s GLU 21 Ca 0.06 0.25 0.01 0.00 -0.41 0.00 0.00 54.97 54.88 1uel s GLU 21 Cb 0.06 -1.83 0.10 0.00 -1.78 0.00 0.00 34.13 30.67 1uel s GLU 21 CO 0.68 -2.27 0.92 0.95 -0.49 0.00 0.00 175.26 175.06 1uel s THR 22 N -3.29 2.28 0.50 3.63 -4.23 -1.26 -2.71 115.64 110.56 1uel s THR 22 Ca 0.64 -0.64 0.16 0.00 -1.18 0.00 0.00 61.69 60.67 1uel s THR 22 Cb -0.14 -2.64 0.29 0.00 1.34 0.00 0.00 72.50 71.35 1uel s THR 22 CO 0.53 0.00 2.10 0.58 -0.54 0.00 0.00 174.62 177.30 1uel h VAL 23 N -0.31 0.97 -0.23 2.29 2.07 -1.47 -0.78 116.25 118.79 1uel h VAL 23 Ca -0.37 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.11 1uel h VAL 23 Cb 1.28 0.86 -0.01 0.00 -1.52 0.00 0.00 31.29 31.89 1uel h VAL 23 CO 0.44 0.02 0.15 0.50 0.02 0.00 0.00 177.57 178.69 1uel h LYS 24 N 0.10 0.30 -0.05 1.57 3.64 -1.73 -1.06 116.57 119.34 1uel h LYS 24 Ca 0.08 -0.02 -0.21 0.00 -1.27 0.00 0.00 60.65 59.23 1uel h LYS 24 Cb 0.17 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 31.93 1uel h LYS 24 CO -0.01 0.20 -0.84 0.00 -2.27 0.00 0.00 179.45 176.54 1uel h ALA 25 N 1.85 0.45 0.08 5.00 0.00 -1.46 -0.29 119.26 124.90 1uel h ALA 25 Ca 0.08 -0.65 0.02 0.00 0.00 0.00 0.00 54.91 54.36 1uel h ALA 25 Cb -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.69 1uel h ALA 25 CO -0.02 0.77 -0.25 1.25 0.00 0.00 0.00 179.25 181.01 1uel h LEU 26 N 0.29 -0.71 -0.70 0.00 5.85 -1.11 -1.41 115.31 117.53 1uel h LEU 26 Ca -0.06 0.09 0.14 0.00 0.84 0.00 0.00 57.88 58.89 1uel h LEU 26 Cb 1.45 0.28 -0.10 0.00 0.37 0.00 0.00 40.66 42.65 1uel h LEU 26 CO 0.15 -0.33 0.18 0.11 -0.34 0.00 0.00 178.44 178.21 1uel h LYS 27 N -0.43 0.28 -0.60 1.25 1.57 -1.22 -1.51 116.57 115.91 1uel h LYS 27 Ca 0.04 -0.02 0.01 0.00 -1.87 0.00 0.00 60.65 58.81 1uel h LYS 27 Cb 0.47 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 32.69 1uel h LYS 27 CO -0.16 0.19 0.39 1.05 -0.57 0.00 0.00 179.45 180.35 1uel h GLU 28 N 0.29 0.78 -0.23 3.15 4.11 -0.49 -0.00 114.58 122.18 1uel h GLU 28 Ca 0.39 -0.05 -0.14 0.00 0.07 0.00 0.00 59.36 59.63 1uel h GLU 28 Cb 0.63 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.70 1uel h GLU 28 CO -0.47 0.51 -0.44 -0.22 0.07 0.00 0.00 179.01 178.47 1uel h LYS 29 N 0.80 0.58 0.09 1.06 1.63 -0.90 -0.25 116.57 119.59 1uel h LYS 29 Ca 0.23 -0.31 -0.00 0.00 -0.85 0.00 0.00 60.65 59.71 1uel h LYS 29 Cb -0.07 0.01 0.00 0.00 -0.60 0.00 0.00 32.23 31.58 1uel h LYS 29 CO -0.06 0.90 -0.05 0.82 -3.45 0.00 0.00 179.45 177.62 1uel h ILE 30 N 0.47 0.92 -0.91 2.00 2.04 -1.07 -0.73 117.51 120.23 1uel h ILE 30 Ca 0.03 -0.06 0.03 0.00 1.00 0.00 0.00 64.86 65.87 1uel h ILE 30 Cb 0.95 0.96 -0.05 0.00 -0.74 0.00 0.00 36.82 37.94 1uel h ILE 30 CO 0.09 0.01 0.59 -0.08 0.00 0.00 0.00 178.15 178.76 1uel h GLU 31 N -0.15 1.12 -0.46 2.37 4.81 -0.86 0.21 114.58 121.62 1uel h GLU 31 Ca -0.01 -0.07 -0.02 0.00 -0.13 0.00 0.00 59.36 59.13 1uel h GLU 31 Cb 0.12 -0.25 -0.02 0.00 0.63 0.00 0.00 28.75 29.23 1uel h GLU 31 CO 0.02 0.74 0.20 0.77 -0.73 0.00 0.00 179.01 180.01 1uel h SER 32 N 1.16 0.62 0.18 1.04 0.02 -0.90 -0.39 113.55 115.28 1uel h SER 32 Ca 0.36 -0.15 -0.01 0.00 -0.84 0.00 0.00 61.79 61.15 1uel h SER 32 Cb -0.01 -0.16 0.00 0.00 0.14 0.00 0.00 62.40 62.37 1uel h SER 32 CO -0.11 0.61 -0.09 -0.08 -1.14 0.00 0.00 176.83 176.02 1uel h GLU 33 N 0.60 -0.23 0.00 3.45 4.57 -0.81 -3.38 114.58 118.79 1uel h GLU 33 Ca 0.16 0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.35 1uel h GLU 33 Cb 0.16 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 28.81 1uel h GLU 33 CO -0.02 0.19 -0.81 0.87 -1.18 0.00 0.00 179.01 178.06 1uel h LYS 34 N -0.81 0.00 0.00 1.92 1.79 -1.05 -3.51 116.57 114.91 1uel h LYS 34 Ca -0.02 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.45 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 0.04 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.82 1uel n GLY 35 N 1.30 -1.51 0.28 3.86 0.00 -0.16 -4.30 105.19 104.67 1uel n GLY 35 Ca 0.02 -1.48 0.13 0.00 0.00 0.00 0.00 46.02 44.69 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 0.00 -0.64 1.61 1.57 -1.80 -1.50 116.57 115.82 1uel h LYS 36 Ca 0.00 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.77 1uel h LYS 36 Cb 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 1uel h LYS 36 CO 0.00 0.03 0.37 -0.44 -0.57 0.00 0.00 179.45 178.84 1uel h ASP 37 N 0.00 0.77 0.00 0.86 3.32 -1.93 -3.14 116.42 116.29 1uel h ASP 37 Ca -0.00 -0.05 -0.20 0.00 0.02 0.00 0.00 57.03 56.80 1uel h ASP 37 Cb 0.06 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 39.39 1uel h ASP 37 CO 0.00 0.60 -1.24 0.00 -1.72 0.00 0.00 179.24 176.89 1uel n ALA 38 N -2.44 0.76 -3.33 3.45 0.00 -0.97 -4.90 120.51 113.08 1uel n ALA 38 Ca 0.06 -0.55 -0.25 0.00 0.00 0.00 0.00 53.44 52.70 1uel n ALA 38 Cb 0.08 -0.36 -0.09 0.00 0.00 0.00 0.00 19.45 19.08 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 -4.45 -1.03 -2.43 0.00 3.72 -0.60 -4.90 117.46 107.76 1uel n PHE 39 Ca -0.29 -3.23 -0.40 0.00 -0.05 0.00 0.00 57.45 53.48 1uel n PHE 39 Cb 0.61 0.26 -0.04 0.00 -0.94 0.00 0.00 39.48 39.37 1uel n PHE 39 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 1uel s PRO 40 N -0.06 4.60 0.21 -1.08 0.04 -1.19 -3.91 135.00 133.62 1uel s PRO 40 Ca 0.33 1.86 -0.10 0.00 0.04 0.00 0.00 61.00 63.13 1uel s PRO 40 Cb 0.06 -3.18 0.30 0.00 0.04 0.00 0.00 34.50 31.72 1uel s PRO 40 CO -0.18 0.15 1.68 0.28 0.04 0.00 0.00 177.00 178.97 1uel h VAL 41 N 3.13 0.57 0.00 -0.36 2.07 -1.93 0.55 116.25 120.27 1uel h VAL 41 Ca -0.47 -0.06 -0.03 0.00 0.82 0.00 0.00 66.70 66.96 1uel h VAL 41 Cb 1.21 0.36 -0.00 0.00 -1.52 0.00 0.00 31.29 31.34 1uel h VAL 41 CO 0.67 0.03 -0.13 0.00 0.02 0.00 0.00 177.57 178.16 1uel h ALA 42 N 1.52 1.31 0.00 1.67 0.00 -1.98 -3.13 119.26 118.64 1uel h ALA 42 Ca 0.32 -0.12 -0.29 0.00 0.00 0.00 0.00 54.91 54.82 1uel h ALA 42 Cb 0.50 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 18.22 1uel h ALA 42 CO -0.46 0.16 -2.08 0.41 0.00 0.00 0.00 179.25 177.29 1uel n GLY 43 N -0.68 -1.03 3.64 0.00 0.00 -0.44 -5.00 105.19 101.69 1uel n GLY 43 Ca -0.02 -0.27 -0.34 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.77 0.13 -3.94 1.61 6.02 0.06 -1.77 117.38 116.70 1uel n GLN 44 Ca -0.23 0.11 -0.10 0.00 -0.01 0.00 0.00 57.00 56.77 1uel n GLN 44 Cb 1.03 -2.32 -0.11 0.00 1.02 0.00 0.00 30.24 29.86 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 -3.94 0.31 -0.10 -1.09 -0.14 -0.04 -4.84 119.74 109.88 1uel s LYS 45 Ca 0.71 -0.48 -0.00 0.00 -1.36 0.00 0.00 55.97 54.83 1uel s LYS 45 Cb -0.29 0.11 0.02 0.00 -1.68 0.00 0.00 37.83 36.00 1uel s LYS 45 CO 0.53 -0.06 -0.07 -0.51 -0.76 0.00 0.00 175.35 174.49 1uel s LEU 46 N -1.24 1.15 -0.06 3.17 2.01 -1.26 -1.91 118.68 120.53 1uel s LEU 46 Ca -0.14 -0.27 0.01 0.00 0.01 0.00 0.00 54.13 53.74 1uel s LEU 46 Cb -0.08 -0.79 0.02 0.00 0.01 0.00 0.00 46.19 45.35 1uel s LEU 46 CO -0.00 -0.12 -0.08 -0.63 1.01 0.00 0.00 176.35 176.53 1uel s ILE 47 N 1.66 0.82 0.01 -0.59 1.09 -0.23 -0.50 121.20 123.45 1uel s ILE 47 Ca 0.03 -0.26 0.03 0.00 -1.10 0.00 0.00 60.65 59.35 1uel s ILE 47 Cb -0.13 -0.80 -0.01 0.00 -1.06 0.00 0.00 42.46 40.46 1uel s ILE 47 CO -0.07 0.29 -0.09 -0.47 -0.10 0.00 0.00 174.94 174.50 1uel s TYR 48 N 0.98 0.79 -0.87 3.97 5.04 -0.36 -1.10 117.35 125.80 1uel s TYR 48 Ca -0.09 -0.25 0.00 0.00 -2.44 0.00 0.00 57.07 54.29 1uel s TYR 48 Cb -0.15 -0.49 0.00 0.00 0.35 0.00 0.00 41.96 41.67 1uel s TYR 48 CO 0.00 -0.02 0.00 0.00 -1.34 0.00 0.00 175.55 174.20 1uel n ALA 49 N 2.41 -0.80 -1.02 3.97 0.00 -1.26 -0.87 120.51 122.94 1uel n ALA 49 Ca -0.16 0.08 -0.01 0.00 0.00 0.00 0.00 53.44 53.36 1uel n ALA 49 Cb 0.56 -1.31 -0.00 0.00 0.00 0.00 0.00 19.45 18.70 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 -0.73 0.49 3.09 0.00 0.00 -1.26 -5.05 105.19 101.72 1uel n GLY 50 Ca -0.12 -0.39 -0.24 0.00 0.00 0.00 0.00 46.02 45.27 1uel n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1uel s LYS 51 N -0.98 1.40 0.09 1.61 1.02 -0.05 -5.13 119.74 117.69 1uel s LYS 51 Ca 0.00 -0.49 -0.31 0.00 0.02 0.00 0.00 55.97 55.19 1uel s LYS 51 Cb 0.00 -1.26 -0.07 0.00 -0.52 0.00 0.00 37.83 35.98 1uel s LYS 51 CO 0.00 0.21 1.35 0.42 -0.92 0.00 0.00 175.35 176.41 1uel s ILE 52 N 0.03 3.52 0.03 2.17 1.01 -1.26 -1.22 121.20 125.47 1uel s ILE 52 Ca -0.02 1.08 -0.30 0.00 0.00 0.00 0.00 60.65 61.40 1uel s ILE 52 Cb -0.09 -3.69 -0.05 0.00 0.01 0.00 0.00 42.46 38.63 1uel s ILE 52 CO 0.01 0.07 1.24 -0.76 0.00 0.00 0.00 174.94 175.51 1uel s LEU 53 N 1.24 4.34 -0.04 2.97 1.43 0.34 -4.95 118.68 124.01 1uel s LEU 53 Ca 0.63 2.00 -0.30 0.00 -1.03 0.00 0.00 54.13 55.43 1uel s LEU 53 Cb -0.34 -3.57 -0.05 0.00 0.03 0.00 0.00 46.19 42.25 1uel s LEU 53 CO 0.30 -0.55 1.47 0.21 0.23 0.00 0.00 176.35 178.01 1uel s ASN 54 N 1.30 6.79 0.31 2.29 3.84 -1.26 -4.77 114.94 123.44 1uel s ASN 54 Ca 0.59 2.11 0.07 0.00 0.21 0.00 0.00 52.86 55.85 1uel s ASN 54 Cb -0.29 -2.55 0.84 0.00 -0.55 0.00 0.00 41.25 38.70 1uel s ASN 54 CO 0.27 -0.80 1.70 0.44 -2.79 0.00 0.00 177.10 175.93 1uel h ASP 55 N 8.41 0.49 0.79 -4.21 5.19 -1.95 -2.09 116.42 123.05 1uel h ASP 55 Ca -0.37 0.15 0.00 0.00 -0.62 0.00 0.00 57.03 56.19 1uel h ASP 55 Cb 1.17 0.10 0.00 0.00 0.18 0.00 0.00 39.33 40.77 1uel h ASP 55 CO 0.93 0.02 -0.68 -0.67 -3.12 0.00 0.00 179.24 175.73 1uel n ASP 56 N -4.98 0.67 -4.81 6.45 2.03 -1.26 -2.13 116.55 112.51 1uel n ASP 56 Ca 0.25 0.06 -0.36 0.00 0.52 0.00 0.00 54.79 55.27 1uel n ASP 56 Cb 0.73 0.25 -0.06 0.00 -0.72 0.00 0.00 41.12 41.32 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 -3.16 4.52 0.58 5.18 2.01 -0.79 -4.88 115.64 119.09 1uel s THR 57 Ca 0.06 1.34 -0.16 0.00 0.31 0.00 0.00 61.69 63.24 1uel s THR 57 Cb 0.14 -3.84 -0.04 0.00 0.01 0.00 0.00 72.50 68.77 1uel s THR 57 CO 0.73 0.11 1.04 0.00 -0.69 0.00 0.00 174.62 175.81 1uel s ALA 58 N -1.64 2.82 0.33 7.40 0.00 -1.26 -2.27 121.76 127.14 1uel s ALA 58 Ca 0.47 0.32 0.06 0.00 0.00 0.00 0.00 51.96 52.81 1uel s ALA 58 Cb -0.16 -3.20 0.58 0.00 0.00 0.00 0.00 23.12 20.34 1uel s ALA 58 CO 0.21 -0.69 1.81 -0.07 0.00 0.00 0.00 175.76 177.01 1uel h LEU 59 N 0.50 0.33 -1.54 0.00 3.38 -1.49 -2.69 115.31 113.78 1uel h LEU 59 Ca -0.47 -0.09 0.21 0.00 0.09 0.00 0.00 57.88 57.62 1uel h LEU 59 Cb 1.21 -0.09 -0.07 0.00 0.09 0.00 0.00 40.66 41.81 1uel h LEU 59 CO 0.58 0.56 0.60 0.50 0.09 0.00 0.00 178.44 180.78 1uel h LYS 60 N 0.30 0.36 0.00 1.13 3.64 -1.81 -1.92 116.57 118.27 1uel h LYS 60 Ca 0.05 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 1uel h LYS 60 Cb 0.56 -0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.30 1uel h LYS 60 CO 0.04 0.24 0.00 0.93 -2.27 0.00 0.00 179.45 178.39 1uel h GLU 61 N 0.37 0.00 -0.01 1.90 4.39 -1.81 -2.82 114.58 116.60 1uel h GLU 61 Ca 0.47 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.17 1uel h GLU 61 Cb 1.23 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.88 1uel h GLU 61 CO -0.17 0.00 -0.22 0.66 -1.16 0.00 0.00 179.01 178.12 1uel n TYR 62 N -2.55 0.00 -3.50 4.33 4.01 -0.73 -5.02 117.16 113.71 1uel n TYR 62 Ca 0.01 0.00 -0.25 0.00 -0.16 0.00 0.00 57.90 57.50 1uel n TYR 62 Cb 0.21 0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.24 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 -0.07 -3.30 -1.73 -0.72 5.02 -1.06 -4.91 118.16 111.38 1uel n LYS 63 Ca 0.05 0.44 -0.42 0.00 -2.02 0.00 0.00 58.31 56.36 1uel n LYS 63 Cb 0.27 -5.14 -0.01 0.00 -0.02 0.00 0.00 35.03 30.12 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 -3.96 1.24 -3.97 -0.18 5.41 -1.26 -5.01 119.36 111.63 1uel n ILE 64 Ca 0.00 -0.31 -0.25 0.00 1.00 0.00 0.00 62.75 63.20 1uel n ILE 64 Cb 0.53 -1.82 -0.03 0.00 -0.71 0.00 0.00 39.64 37.61 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 0.28 6.25 0.25 4.38 -1.08 -1.26 -5.04 116.67 120.45 1uel s ASP 65 Ca 0.62 0.11 0.16 0.00 -0.52 0.00 0.00 52.55 52.92 1uel s ASP 65 Cb -0.53 -1.85 0.04 0.00 -1.46 0.00 0.00 42.92 39.13 1uel s ASP 65 CO 0.52 0.02 1.37 -0.33 0.52 0.00 0.00 175.17 177.27 1uel h GLU 66 N 1.88 0.00 0.16 4.34 5.08 -1.95 -3.34 114.58 120.74 1uel h GLU 66 Ca -0.49 0.00 -0.32 0.00 -1.00 0.00 0.00 59.36 57.54 1uel h GLU 66 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1uel h GLU 66 CO 0.66 0.46 -1.59 0.87 -1.00 0.00 0.00 179.01 178.40 1uel h LYS 67 N 0.00 0.34 -7.52 2.33 1.57 -1.97 -3.36 116.57 107.95 1uel h LYS 67 Ca -0.02 -0.58 -0.45 0.00 -1.87 0.00 0.00 60.65 57.73 1uel h LYS 67 Cb 1.39 0.21 0.14 0.00 0.08 0.00 0.00 32.23 34.06 1uel h LYS 67 CO 0.06 1.23 0.29 1.21 -0.57 0.00 0.00 179.45 181.67 1uel s ASN 68 N -7.17 3.10 0.13 0.86 2.47 -1.25 -4.93 114.94 108.14 1uel s ASN 68 Ca -0.11 0.82 0.10 0.00 0.42 0.00 0.00 52.86 54.09 1uel s ASN 68 Cb 0.06 -1.28 -0.04 0.00 -1.45 0.00 0.00 41.25 38.54 1uel s ASN 68 CO 0.87 -2.79 -0.21 0.72 -3.72 0.00 0.00 177.10 171.96 1uel s PHE 69 N -3.33 2.46 0.16 0.43 -0.71 -1.26 -3.64 117.98 112.09 1uel s PHE 69 Ca 0.66 -0.30 0.04 0.00 -1.04 0.00 0.00 56.93 56.29 1uel s PHE 69 Cb -0.13 -1.31 -0.04 0.00 -1.21 0.00 0.00 43.02 40.34 1uel s PHE 69 CO 0.54 0.38 0.21 0.54 -1.34 0.00 0.00 175.22 175.55 1uel s VAL 70 N -1.16 4.86 -0.16 -2.49 0.11 0.30 -4.90 120.40 116.97 1uel s VAL 70 Ca 0.17 -0.93 -0.05 0.00 -2.93 0.00 0.00 61.98 58.24 1uel s VAL 70 Cb -0.10 -3.50 -0.03 0.00 -1.53 0.00 0.00 36.38 31.21 1uel s VAL 70 CO 0.09 -0.12 0.02 -0.69 -3.33 0.00 0.00 175.10 171.07 1uel s VAL 71 N -1.77 4.42 -0.05 2.04 1.01 -0.26 -1.27 120.40 124.52 1uel s VAL 71 Ca 0.33 -0.17 0.05 0.00 0.00 0.00 0.00 61.98 62.18 1uel s VAL 71 Cb -0.10 -2.96 -0.02 0.00 0.00 0.00 0.00 36.38 33.30 1uel s VAL 71 CO 0.26 0.49 -0.20 0.54 0.00 0.00 0.00 175.10 176.19 1uel s VAL 72 N 0.19 2.58 0.22 2.92 0.11 -0.56 -1.07 120.40 124.78 1uel s VAL 72 Ca 0.02 -0.90 -0.00 0.00 -2.93 0.00 0.00 61.98 58.17 1uel s VAL 72 Cb -0.13 -1.97 -0.04 0.00 -1.53 0.00 0.00 36.38 32.71 1uel s VAL 72 CO 0.01 0.58 0.16 0.00 -3.33 0.00 0.00 175.10 172.52 1uel s MET 73 N -0.51 1.28 -0.10 1.54 0.23 -0.80 -3.49 119.30 117.45 1uel s MET 73 Ca 0.07 -1.67 0.00 0.00 -1.03 0.00 0.00 55.69 53.06 1uel s MET 73 Cb -0.11 0.28 0.02 0.00 -1.53 0.00 0.00 34.83 33.49 1uel s MET 73 CO 0.01 -0.43 -0.08 0.54 -2.03 0.00 0.00 175.02 173.03 1uel s VAL 74 N -4.07 1.00 0.45 5.16 0.11 -1.26 -0.87 120.40 120.94 1uel s VAL 74 Ca 0.39 -0.30 -0.22 0.00 -2.93 0.00 0.00 61.98 58.92 1uel s VAL 74 Cb 0.06 -1.01 -0.08 0.00 -1.53 0.00 0.00 36.38 33.82 1uel s VAL 74 CO 0.14 0.36 1.08 0.42 -3.33 0.00 0.00 175.10 173.76 1uel s THR 75 N 1.52 3.56 0.18 5.04 -4.23 -0.73 -4.98 115.64 116.00 1uel s THR 75 Ca 0.01 1.09 -0.31 0.00 -1.18 0.00 0.00 61.69 61.30 1uel s THR 75 Cb -0.13 -3.51 -0.10 0.00 1.34 0.00 0.00 72.50 70.10 1uel s THR 75 CO -0.06 -0.09 1.57 -0.54 -0.54 0.00 0.00 174.62 174.96 1uel s LYS 76 N -2.86 4.21 1.11 3.99 1.02 -1.26 -4.97 119.74 120.98 1uel s LYS 76 Ca 0.64 2.38 -0.14 0.00 0.02 0.00 0.00 55.97 58.87 1uel s LYS 76 Cb -0.22 -3.14 0.20 0.00 -0.52 0.00 0.00 37.83 34.16 1uel s LYS 76 CO 0.26 -0.60 0.72 -2.30 -0.92 0.00 0.00 175.35 172.52 1uel n PRO 77 N 3.73 -1.78 0.00 -1.68 -0.02 -1.26 -5.00 135.00 128.99 1uel n PRO 77 Ca 0.13 -0.48 0.03 0.00 -2.02 0.00 0.00 63.50 61.16 1uel n PRO 77 Cb 0.38 -2.05 0.03 0.00 -0.02 0.00 0.00 33.50 31.84 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 -3.84 -0.04 -4.08 -0.52 2.85 -1.26 -5.05 118.16 106.23 1uel n LYS 78 Ca 0.04 -0.91 -0.10 0.00 -1.05 0.00 0.00 58.31 56.29 1uel n LYS 78 Cb 0.56 -1.13 -0.07 0.00 -0.65 0.00 0.00 35.03 33.74 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 -0.57 0.30 -0.22 0.58 0.00 -1.26 -5.06 121.76 115.53 1uel s ALA 79 Ca 0.08 -1.19 0.25 0.00 0.00 0.00 0.00 51.96 51.10 1uel s ALA 79 Cb 0.06 1.19 1.21 0.00 0.00 0.00 0.00 23.12 25.58 1uel s ALA 79 CO 0.09 -0.75 1.76 -0.39 0.00 0.00 0.00 175.76 176.47 1uel h VAL 80 N 2.39 0.00 -0.75 0.00 -1.51 -2.06 -3.46 116.25 110.86 1uel h VAL 80 Ca -0.30 -0.13 -0.30 0.00 -1.23 0.00 0.00 66.70 64.74 1uel h VAL 80 Cb 1.25 0.80 -0.12 0.00 -2.13 0.00 0.00 31.29 31.09 1uel h VAL 80 CO 0.42 0.00 -0.27 -1.20 -1.23 0.00 0.00 177.57 175.29 1uel n SER 81 N -2.38 -5.42 -4.71 4.19 7.64 -1.26 -5.00 113.62 106.68 1uel n SER 81 Ca 0.00 0.36 -0.30 0.00 1.01 0.00 0.00 58.87 59.94 1uel n SER 81 Cb 0.14 -4.33 0.14 0.00 -1.01 0.00 0.00 64.21 59.15 1uel n SER 81 CO 0.00 0.00 0.00 0.42 -3.01 0.00 0.00 175.04 172.45 1uel s THR 82 N -2.22 2.72 0.48 0.44 -4.23 -1.26 -5.00 115.64 106.57 1uel s THR 82 Ca 0.00 0.23 -0.23 0.00 -1.18 0.00 0.00 61.69 60.52 1uel s THR 82 Cb 0.00 -2.60 -0.09 0.00 1.34 0.00 0.00 72.50 71.16 1uel s THR 82 CO 0.00 -0.30 1.03 -2.65 -0.54 0.00 0.00 174.62 172.15 1uel n PRO 83 N -3.92 1.29 0.06 3.99 -0.02 -1.26 -4.97 135.00 130.18 1uel n PRO 83 Ca 0.08 0.47 -0.03 0.00 -2.02 0.00 0.00 63.50 62.01 1uel n PRO 83 Cb 0.54 -2.13 0.21 0.00 -0.02 0.00 0.00 33.50 32.10 1uel n PRO 83 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel h ALA 84 N 1.29 1.09 -2.51 3.55 0.00 -2.06 -3.47 119.26 117.16 1uel h ALA 84 Ca -0.46 -0.39 -0.55 0.00 0.00 0.00 0.00 54.91 53.51 1uel h ALA 84 Cb 1.34 -0.10 0.19 0.00 0.00 0.00 0.00 17.79 19.22 1uel h ALA 84 CO 0.55 0.58 -0.10 -2.30 0.00 0.00 0.00 179.25 177.98 1uel n PRO 85 N -4.06 0.22 -3.28 0.00 -0.02 -1.26 -5.06 135.00 121.54 1uel n PRO 85 Ca -0.01 0.13 -0.11 0.00 -2.02 0.00 0.00 63.50 61.49 1uel n PRO 85 Cb 0.46 -2.10 -0.03 0.00 -0.02 0.00 0.00 33.50 31.81 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel n ALA 86 N -2.87 -0.11 0.23 3.55 0.00 -1.26 -5.05 120.51 115.00 1uel n ALA 86 Ca 0.11 -1.15 0.11 0.00 0.00 0.00 0.00 53.44 52.50 1uel n ALA 86 Cb 0.50 0.93 0.52 0.00 0.00 0.00 0.00 19.45 21.41 1uel n ALA 86 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 1uel n THR 87 N -0.40 1.03 -4.02 0.00 5.66 -1.26 -4.90 114.28 110.38 1uel n THR 87 Ca 0.01 0.56 -0.31 0.00 -3.05 0.00 0.00 64.05 61.27 1uel n THR 87 Cb 0.41 -1.54 0.00 0.00 -1.55 0.00 0.00 70.33 67.65 1uel n THR 87 CO 0.00 0.00 0.00 -0.11 -3.05 0.00 0.00 175.07 171.91 1uel n LEU 88 N -2.20 -2.23 0.00 1.09 7.94 -1.26 -1.78 117.00 118.55 1uel n LEU 88 Ca -0.00 -0.90 0.00 0.00 -1.11 0.00 0.00 56.01 54.00 1uel n LEU 88 Cb 0.09 -2.34 0.00 0.00 0.53 0.00 0.00 43.42 41.70 1uel n LEU 88 CO 0.12 0.39 0.00 -0.62 -1.11 0.00 0.00 177.39 176.18 1uel n GLU 89 N -4.50 -0.99 -0.77 1.96 1.02 -1.26 -4.90 120.64 111.20 1uel n GLU 89 Ca -0.03 0.25 -0.08 0.00 -0.02 0.00 0.00 57.16 57.28 1uel n GLU 89 Cb 0.55 -4.50 -0.12 0.00 -0.02 0.00 0.00 31.44 27.35 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 -2.08 0.00 0.18 -0.32 8.25 -0.74 -4.65 115.22 115.87 1uel n HIS 90 Ca 0.00 -1.18 0.06 0.00 -0.26 0.00 0.00 57.72 56.33 1uel n HIS 90 Cb 0.25 -1.26 0.53 0.00 1.12 0.00 0.00 29.99 30.63 1uel n HIS 90 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1uel h HIS 91 N 3.23 0.13 0.00 4.41 3.86 -1.91 -3.46 115.15 121.41 1uel h HIS 91 Ca 0.13 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.34 1uel h HIS 91 Cb 1.20 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 29.62 1uel h HIS 91 CO 1.45 0.17 0.00 1.58 0.86 0.00 0.00 177.93 181.99 1uel n HIS 92 N -4.43 0.00 -1.89 2.45 -0.00 -1.26 -4.90 115.22 105.19 1uel n HIS 92 Ca -0.01 0.00 -0.42 0.00 0.46 0.00 0.00 57.72 57.75 1uel n HIS 92 Cb 0.15 0.00 -0.03 0.00 -0.12 0.00 0.00 29.99 29.99 1uel n HIS 92 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 1uel s HIS 93 N 0.00 3.03 0.05 1.57 5.65 -1.26 -4.87 115.29 119.46 1uel s HIS 93 Ca 0.00 0.57 0.00 0.00 0.25 0.00 0.00 55.06 55.88 1uel s HIS 93 Cb 0.00 -3.97 0.00 0.00 -1.18 0.00 0.00 32.58 27.43 1uel s HIS 93 CO 0.00 -3.61 0.00 1.58 -0.65 0.00 0.00 174.74 172.06 1uel n HIS 94 N 3.97 -2.09 -0.54 3.88 -0.00 -1.26 -5.24 115.22 113.94 1uel n HIS 94 Ca 0.14 0.27 0.00 0.00 -0.00 0.00 0.00 57.72 58.14 1uel n HIS 94 Cb 0.38 -0.31 0.00 0.00 -0.00 0.00 0.00 29.99 30.06 1uel n HIS 94 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95