#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 3.55 -1.91 2.12 7.27 -1.26 -1.13 117.38 126.02 1uel n GLN 2 Ca 0.00 -3.70 -0.41 0.00 0.07 0.00 0.00 57.00 52.95 1uel n GLN 2 Cb 0.00 -2.95 -0.02 0.00 2.41 0.00 0.00 30.24 29.68 1uel n GLN 2 CO 0.00 0.00 0.00 0.08 0.07 0.00 0.00 177.06 177.21 1uel s VAL 3 N 0.73 2.36 0.09 1.69 1.01 -0.41 -4.50 120.40 121.38 1uel s VAL 3 Ca 0.40 0.32 -0.25 0.00 0.00 0.00 0.00 61.98 62.46 1uel s VAL 3 Cb 0.04 -3.20 -0.07 0.00 0.00 0.00 0.00 36.38 33.15 1uel s VAL 3 CO 0.01 0.06 0.75 -0.89 0.00 0.00 0.00 175.10 175.02 1uel s THR 4 N -0.23 4.59 0.12 3.92 2.01 -1.21 -0.75 115.64 124.08 1uel s THR 4 Ca 0.59 1.62 0.07 0.00 0.31 0.00 0.00 61.69 64.28 1uel s THR 4 Cb -0.44 -4.10 -0.04 0.00 0.01 0.00 0.00 72.50 67.92 1uel s THR 4 CO 0.48 0.44 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.99 1uel s LEU 5 N -0.57 3.00 -0.04 4.42 2.01 0.37 -0.71 118.68 127.17 1uel s LEU 5 Ca 0.36 -0.43 -0.00 0.00 0.01 0.00 0.00 54.13 54.08 1uel s LEU 5 Cb -0.21 -1.79 0.03 0.00 0.01 0.00 0.00 46.19 44.22 1uel s LEU 5 CO 0.24 0.17 0.01 -0.75 1.01 0.00 0.00 176.35 177.02 1uel s LYS 6 N -2.28 0.31 0.78 1.70 2.20 -0.63 -2.58 119.74 119.23 1uel s LYS 6 Ca 0.21 0.12 -0.12 0.00 -0.36 0.00 0.00 55.97 55.83 1uel s LYS 6 Cb -0.11 -0.57 0.06 0.00 -1.51 0.00 0.00 37.83 35.70 1uel s LYS 6 CO 0.14 -0.19 1.15 0.95 -0.36 0.00 0.00 175.35 177.04 1uel s THR 7 N 1.35 2.40 0.15 3.43 -4.23 -0.23 -1.56 115.64 116.95 1uel s THR 7 Ca -0.05 0.12 0.35 0.00 -1.18 0.00 0.00 61.69 60.92 1uel s THR 7 Cb -0.13 -3.13 0.38 0.00 1.34 0.00 0.00 72.50 70.96 1uel s THR 7 CO -0.02 -0.17 2.03 -0.07 -0.54 0.00 0.00 174.62 175.85 1uel h LEU 8 N -0.93 0.00 -0.43 4.79 3.38 -1.90 -0.95 115.31 119.27 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 1.31 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.06 1uel h LEU 8 CO 0.65 0.00 0.00 1.67 0.09 0.00 0.00 178.44 180.85 1uel n GLN 9 N -2.91 1.27 -3.28 1.13 7.27 -1.26 -4.93 117.38 114.68 1uel n GLN 9 Ca -0.00 -0.42 -0.23 0.00 0.07 0.00 0.00 57.00 56.41 1uel n GLN 9 Cb 0.21 -1.24 0.02 0.00 2.41 0.00 0.00 30.24 31.64 1uel n GLN 9 CO 0.00 0.00 0.00 1.04 0.07 0.00 0.00 177.06 178.17 1uel n GLN 10 N -0.29 -4.26 -3.20 3.69 6.02 -0.36 -5.01 117.38 113.97 1uel n GLN 10 Ca 0.11 0.66 -0.39 0.00 -0.01 0.00 0.00 57.00 57.37 1uel n GLN 10 Cb 0.14 -5.46 -0.06 0.00 1.02 0.00 0.00 30.24 25.88 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 -5.95 4.28 -0.03 -1.09 -0.21 -1.26 -4.84 119.66 110.57 1uel s GLN 11 Ca 0.39 0.84 0.04 0.00 0.02 0.00 0.00 55.36 56.65 1uel s GLN 11 Cb -0.19 -3.21 -0.01 0.00 1.00 0.00 0.00 33.01 30.60 1uel s GLN 11 CO 0.48 0.60 -0.16 0.95 -2.12 0.00 0.00 175.29 175.04 1uel s THR 12 N -1.16 1.31 0.35 -0.19 -4.23 -1.26 -1.07 115.64 109.40 1uel s THR 12 Ca 0.32 -0.67 -0.03 0.00 -1.18 0.00 0.00 61.69 60.13 1uel s THR 12 Cb -0.20 -1.12 0.01 0.00 1.34 0.00 0.00 72.50 72.52 1uel s THR 12 CO 0.21 0.38 0.50 0.72 -0.54 0.00 0.00 174.62 175.89 1uel s PHE 13 N -0.07 1.03 0.16 3.99 -0.71 -1.06 -5.02 117.98 116.30 1uel s PHE 13 Ca -0.01 -1.28 0.11 0.00 -1.04 0.00 0.00 56.93 54.71 1uel s PHE 13 Cb -0.10 -0.02 -0.04 0.00 -1.21 0.00 0.00 43.02 41.65 1uel s PHE 13 CO 0.01 -1.18 -0.25 0.15 -1.34 0.00 0.00 175.22 172.60 1uel s LYS 14 N -2.93 1.47 -0.23 1.99 1.02 -1.26 -0.47 119.74 119.33 1uel s LYS 14 Ca 0.30 -1.42 -0.01 0.00 0.02 0.00 0.00 55.97 54.86 1uel s LYS 14 Cb -0.01 -1.89 0.07 0.00 -0.52 0.00 0.00 37.83 35.48 1uel s LYS 14 CO 0.20 0.43 0.02 0.42 -0.92 0.00 0.00 175.35 175.50 1uel s ILE 15 N -1.33 0.92 -0.98 2.17 -1.09 0.07 -4.95 121.20 116.02 1uel s ILE 15 Ca 0.17 -0.92 -0.24 0.00 -2.23 0.00 0.00 60.65 57.44 1uel s ILE 15 Cb -0.09 -1.39 0.03 0.00 -1.58 0.00 0.00 42.46 39.43 1uel s ILE 15 CO 0.08 -0.25 1.52 -0.62 -1.23 0.00 0.00 174.94 174.44 1uel s ASP 16 N 1.66 6.26 0.01 3.58 2.15 -1.26 -1.29 116.67 127.78 1uel s ASP 16 Ca -0.01 -1.24 0.01 0.00 0.43 0.00 0.00 52.55 51.74 1uel s ASP 16 Cb -0.18 -2.57 -0.04 0.00 -0.30 0.00 0.00 42.92 39.84 1uel s ASP 16 CO -0.10 -1.73 0.04 -0.51 -0.17 0.00 0.00 175.17 172.70 1uel s ILE 17 N 5.85 4.41 -0.25 4.11 1.10 -0.29 -4.76 121.20 131.38 1uel s ILE 17 Ca 0.49 -0.56 -0.29 0.00 -0.51 0.00 0.00 60.65 59.78 1uel s ILE 17 Cb -0.02 -3.01 -0.01 0.00 0.15 0.00 0.00 42.46 39.57 1uel s ILE 17 CO -0.07 0.33 1.43 -0.62 -2.11 0.00 0.00 174.94 173.90 1uel s ASP 18 N -1.74 6.59 0.29 4.50 -1.08 -1.26 -0.55 116.67 123.42 1uel s ASP 18 Ca 0.22 1.45 0.25 0.00 -0.52 0.00 0.00 52.55 53.95 1uel s ASP 18 Cb -0.12 -2.54 0.98 0.00 -1.46 0.00 0.00 42.92 39.78 1uel s ASP 18 CO 0.13 -1.11 1.75 1.55 0.52 0.00 0.00 175.17 178.02 1uel h PRO 19 N 9.72 0.00 0.00 4.34 0.13 -1.98 -2.45 132.00 141.75 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 1.12 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.25 1uel h PRO 19 CO 1.01 0.00 0.00 0.93 -0.23 0.00 0.00 178.00 179.71 1uel h GLU 20 N 0.00 0.00 -7.82 0.86 4.39 -1.99 -3.29 114.58 106.73 1uel h GLU 20 Ca 0.00 0.00 -0.45 0.00 0.34 0.00 0.00 59.36 59.25 1uel h GLU 20 Cb 0.47 0.00 0.16 0.00 -0.10 0.00 0.00 28.75 29.28 1uel h GLU 20 CO 0.00 0.00 0.42 -1.21 -1.16 0.00 0.00 179.01 177.06 1uel s GLU 21 N -3.23 0.67 0.63 2.33 0.41 -0.92 -4.86 118.70 113.73 1uel s GLU 21 Ca 0.07 -0.39 0.01 0.00 -0.41 0.00 0.00 54.97 54.26 1uel s GLU 21 Cb 0.08 -1.85 0.08 0.00 -1.78 0.00 0.00 34.13 30.66 1uel s GLU 21 CO 0.62 -2.40 0.88 0.95 -0.49 0.00 0.00 175.26 174.82 1uel s THR 22 N -3.88 2.36 0.43 3.63 -4.23 -1.26 -2.62 115.64 110.08 1uel s THR 22 Ca 0.74 -0.67 0.11 0.00 -1.18 0.00 0.00 61.69 60.68 1uel s THR 22 Cb -0.04 -2.69 0.22 0.00 1.34 0.00 0.00 72.50 71.33 1uel s THR 22 CO 0.53 0.00 2.03 0.58 -0.54 0.00 0.00 174.62 177.22 1uel h VAL 23 N -0.20 1.10 -0.70 2.29 2.07 -1.15 -1.59 116.25 118.08 1uel h VAL 23 Ca -0.38 -0.38 0.04 0.00 0.82 0.00 0.00 66.70 66.80 1uel h VAL 23 Cb 1.28 0.94 -0.04 0.00 -1.52 0.00 0.00 31.29 31.95 1uel h VAL 23 CO 0.45 0.13 0.46 0.50 0.02 0.00 0.00 177.57 179.13 1uel h LYS 24 N 0.25 0.81 -0.35 1.57 3.64 -1.43 -1.25 116.57 119.81 1uel h LYS 24 Ca 0.06 -0.05 -0.15 0.00 -1.27 0.00 0.00 60.65 59.25 1uel h LYS 24 Cb 0.13 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.76 1uel h LYS 24 CO -0.00 0.54 -0.36 0.00 -2.27 0.00 0.00 179.45 177.35 1uel h ALA 25 N 1.59 0.70 0.03 5.00 0.00 -1.59 -0.27 119.26 124.72 1uel h ALA 25 Ca 0.28 -0.44 0.03 0.00 0.00 0.00 0.00 54.91 54.78 1uel h ALA 25 Cb 0.08 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 17.70 1uel h ALA 25 CO -0.08 0.66 -0.30 1.25 0.00 0.00 0.00 179.25 180.79 1uel h LEU 26 N 0.67 -0.88 -0.79 0.00 5.85 -1.03 -0.85 115.31 118.29 1uel h LEU 26 Ca 0.06 0.11 0.15 0.00 0.84 0.00 0.00 57.88 59.05 1uel h LEU 26 Cb 0.92 0.35 -0.10 0.00 0.37 0.00 0.00 40.66 42.20 1uel h LEU 26 CO 0.08 -0.37 0.34 0.11 -0.34 0.00 0.00 178.44 178.26 1uel h LYS 27 N -0.47 0.46 -0.41 1.25 1.57 -1.19 -1.19 116.57 116.60 1uel h LYS 27 Ca 0.05 -0.03 0.02 0.00 -1.87 0.00 0.00 60.65 58.82 1uel h LYS 27 Cb 0.54 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.72 1uel h LYS 27 CO -0.23 0.30 0.25 1.05 -0.57 0.00 0.00 179.45 180.25 1uel h GLU 28 N 0.47 0.49 -0.50 3.15 4.11 -0.41 0.02 114.58 121.92 1uel h GLU 28 Ca 0.44 -0.03 -0.10 0.00 0.07 0.00 0.00 59.36 59.74 1uel h GLU 28 Cb 0.68 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 1uel h GLU 28 CO -0.41 0.32 -0.10 -0.22 0.07 0.00 0.00 179.01 178.67 1uel h LYS 29 N 0.50 0.91 -0.06 1.06 1.63 -0.65 0.08 116.57 120.04 1uel h LYS 29 Ca 0.16 -0.31 0.00 0.00 -0.85 0.00 0.00 60.65 59.65 1uel h LYS 29 Cb -0.00 -0.07 -0.00 0.00 -0.60 0.00 0.00 32.23 31.55 1uel h LYS 29 CO -0.07 0.96 0.04 0.82 -3.45 0.00 0.00 179.45 177.75 1uel h ILE 30 N 0.81 1.03 -0.66 2.00 2.04 -1.07 -0.86 117.51 120.81 1uel h ILE 30 Ca 0.13 -0.07 0.02 0.00 1.00 0.00 0.00 64.86 65.94 1uel h ILE 30 Cb 0.62 0.98 -0.04 0.00 -0.74 0.00 0.00 36.82 37.64 1uel h ILE 30 CO 0.04 0.03 0.42 -0.08 0.00 0.00 0.00 178.15 178.56 1uel h GLU 31 N 0.06 0.81 -0.46 2.37 4.81 -0.76 -0.11 114.58 121.31 1uel h GLU 31 Ca 0.02 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1uel h GLU 31 Cb 0.01 -0.18 -0.02 0.00 0.63 0.00 0.00 28.75 29.19 1uel h GLU 31 CO -0.00 0.54 0.29 1.03 -0.73 0.00 0.00 179.01 180.14 1uel h SER 32 N 0.84 0.54 0.36 1.04 0.87 -0.86 0.05 113.55 116.39 1uel h SER 32 Ca 0.25 -0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.76 1uel h SER 32 Cb -0.03 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 61.80 1uel h SER 32 CO -0.08 0.41 -0.17 -0.08 -0.53 0.00 0.00 176.83 176.37 1uel h GLU 33 N 0.61 -0.47 0.00 2.24 4.57 -0.89 -3.37 114.58 117.28 1uel h GLU 33 Ca 0.17 0.03 0.00 0.00 -1.18 0.00 0.00 59.36 58.38 1uel h GLU 33 Cb -0.04 0.11 0.00 0.00 -0.16 0.00 0.00 28.75 28.65 1uel h GLU 33 CO -0.03 -0.15 -0.80 0.87 -1.18 0.00 0.00 179.01 177.72 1uel h LYS 34 N -0.87 0.00 0.00 1.92 1.79 -1.08 -3.51 116.57 114.83 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 0.54 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.19 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 1.22 -0.35 0.24 3.86 0.00 0.00 -4.44 105.19 105.72 1uel n GLY 35 Ca 0.01 -1.56 0.07 0.00 0.00 0.00 0.00 46.02 44.54 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 -0.21 1.61 1.57 -1.82 -1.46 116.57 116.26 1uel h LYS 36 Ca 0.00 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.71 1uel h LYS 36 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1uel h LYS 36 CO 0.00 0.14 -0.17 -0.44 -0.57 0.00 0.00 179.45 178.40 1uel h ASP 37 N 0.00 0.35 0.00 0.86 3.32 -1.94 -3.12 116.42 115.90 1uel h ASP 37 Ca -0.00 -0.09 -0.12 0.00 0.02 0.00 0.00 57.03 56.84 1uel h ASP 37 Cb 0.25 -0.09 -0.02 0.00 0.22 0.00 0.00 39.33 39.69 1uel h ASP 37 CO 0.02 0.55 -0.85 0.00 -1.72 0.00 0.00 179.24 177.24 1uel h ALA 38 N 1.49 0.14 -2.28 3.45 0.00 -1.66 -3.46 119.26 116.93 1uel h ALA 38 Ca 0.06 -0.84 -0.58 0.00 0.00 0.00 0.00 54.91 53.54 1uel h ALA 38 Cb 0.51 0.58 -0.38 0.00 0.00 0.00 0.00 17.79 18.50 1uel h ALA 38 CO 0.03 0.56 -1.01 1.19 0.00 0.00 0.00 179.25 180.03 1uel n PHE 39 N -4.53 -0.72 -2.37 0.00 3.72 -0.59 -4.94 117.46 108.02 1uel n PHE 39 Ca -0.20 -3.39 -0.39 0.00 -0.05 0.00 0.00 57.45 53.43 1uel n PHE 39 Cb 0.47 0.10 -0.03 0.00 -0.94 0.00 0.00 39.48 39.08 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 -0.29 4.33 0.21 -1.08 0.04 -1.18 -3.89 135.00 133.14 1uel s PRO 40 Ca 0.33 1.83 -0.09 0.00 0.04 0.00 0.00 61.00 63.11 1uel s PRO 40 Cb 0.07 -2.90 0.32 0.00 0.04 0.00 0.00 34.50 32.03 1uel s PRO 40 CO -0.18 -0.08 1.70 0.28 0.04 0.00 0.00 177.00 178.76 1uel h VAL 41 N 2.69 0.60 0.00 -0.36 2.07 -1.92 -0.04 116.25 119.28 1uel h VAL 41 Ca -0.48 -0.08 0.00 0.00 0.82 0.00 0.00 66.70 66.96 1uel h VAL 41 Cb 1.22 0.34 0.00 0.00 -1.52 0.00 0.00 31.29 31.33 1uel h VAL 41 CO 0.64 0.04 0.00 0.00 0.02 0.00 0.00 177.57 178.28 1uel h ALA 42 N 1.51 1.00 0.00 1.67 0.00 -1.98 -3.09 119.26 118.38 1uel h ALA 42 Ca 0.33 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.21 1uel h ALA 42 Cb 0.51 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1uel h ALA 42 CO -0.44 0.00 -1.60 0.41 0.00 0.00 0.00 179.25 177.62 1uel n GLY 43 N -0.49 -0.57 3.77 0.00 0.00 -0.40 -5.03 105.19 102.47 1uel n GLY 43 Ca 0.00 -0.28 -0.39 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.80 3.93 -0.02 1.61 -0.21 -0.17 -1.82 119.66 120.19 1uel s GLN 44 Ca -0.05 1.98 0.03 0.00 0.02 0.00 0.00 55.36 57.34 1uel s GLN 44 Cb 0.07 -2.65 -0.00 0.00 1.00 0.00 0.00 33.01 31.43 1uel s GLN 44 CO 0.52 -0.46 -0.10 0.15 -2.12 0.00 0.00 175.29 173.27 1uel s LYS 45 N -2.35 0.92 -0.12 2.91 1.02 -0.04 -4.94 119.74 117.13 1uel s LYS 45 Ca 0.59 -0.36 0.03 0.00 0.02 0.00 0.00 55.97 56.25 1uel s LYS 45 Cb -0.34 -0.87 0.01 0.00 -0.52 0.00 0.00 37.83 36.11 1uel s LYS 45 CO 0.43 0.19 -0.22 -0.51 -0.92 0.00 0.00 175.35 174.32 1uel s LEU 46 N -0.09 2.05 -0.07 3.17 2.01 -1.26 -1.45 118.68 123.03 1uel s LEU 46 Ca 0.01 -0.56 0.01 0.00 0.01 0.00 0.00 54.13 53.60 1uel s LEU 46 Cb -0.06 -1.38 0.02 0.00 0.01 0.00 0.00 46.19 44.79 1uel s LEU 46 CO -0.00 0.10 -0.08 -0.63 1.01 0.00 0.00 176.35 176.75 1uel s ILE 47 N 0.65 0.87 -0.03 -0.59 1.09 -0.13 -0.45 121.20 122.61 1uel s ILE 47 Ca -0.12 -0.27 0.02 0.00 -1.10 0.00 0.00 60.65 59.18 1uel s ILE 47 Cb -0.16 -0.87 0.01 0.00 -1.06 0.00 0.00 42.46 40.37 1uel s ILE 47 CO 0.02 0.32 -0.09 -0.47 -0.10 0.00 0.00 174.94 174.62 1uel s TYR 48 N 1.16 0.97 -1.22 3.97 5.04 -0.19 -1.35 117.35 125.73 1uel s TYR 48 Ca -0.06 -0.26 -0.08 0.00 -2.44 0.00 0.00 57.07 54.23 1uel s TYR 48 Cb -0.14 -0.71 0.06 0.00 0.35 0.00 0.00 41.96 41.52 1uel s TYR 48 CO -0.02 -0.12 0.41 0.00 -1.34 0.00 0.00 175.55 174.49 1uel n ALA 49 N 3.40 -1.03 -1.14 3.97 0.00 -1.26 -1.08 120.51 123.37 1uel n ALA 49 Ca -0.19 0.08 -0.05 0.00 0.00 0.00 0.00 53.44 53.28 1uel n ALA 49 Cb 0.54 -2.54 -0.02 0.00 0.00 0.00 0.00 19.45 17.43 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 -1.10 0.72 3.24 0.00 0.00 -1.26 -5.04 105.19 101.75 1uel n GLY 50 Ca -0.03 -0.39 -0.30 0.00 0.00 0.00 0.00 46.02 45.30 1uel n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1uel s LYS 51 N -1.90 2.26 -0.04 1.61 1.02 -0.24 -5.12 119.74 117.33 1uel s LYS 51 Ca 0.00 -0.83 -0.30 0.00 0.02 0.00 0.00 55.97 54.86 1uel s LYS 51 Cb 0.00 -1.97 -0.03 0.00 -0.52 0.00 0.00 37.83 35.31 1uel s LYS 51 CO 0.00 0.38 1.08 0.42 -0.92 0.00 0.00 175.35 176.31 1uel s ILE 52 N -0.21 4.56 -0.13 2.17 1.01 -1.26 -1.02 121.20 126.32 1uel s ILE 52 Ca -0.01 1.85 -0.29 0.00 0.00 0.00 0.00 60.65 62.20 1uel s ILE 52 Cb -0.12 -4.18 -0.05 0.00 0.01 0.00 0.00 42.46 38.12 1uel s ILE 52 CO 0.02 0.07 1.73 -0.76 0.00 0.00 0.00 174.94 176.00 1uel s LEU 53 N 1.62 4.07 -0.00 2.97 1.43 0.40 -4.96 118.68 124.21 1uel s LEU 53 Ca 0.53 1.99 -0.30 0.00 -1.03 0.00 0.00 54.13 55.32 1uel s LEU 53 Cb -0.22 -3.53 -0.06 0.00 0.03 0.00 0.00 46.19 42.41 1uel s LEU 53 CO 0.24 -1.18 1.44 0.20 0.23 0.00 0.00 176.35 177.28 1uel s ASN 54 N 4.34 6.81 0.19 2.29 0.01 -1.26 -4.72 114.94 122.59 1uel s ASN 54 Ca 0.77 2.15 -0.15 0.00 -0.71 0.00 0.00 52.86 54.92 1uel s ASN 54 Cb -0.31 -2.56 0.17 0.00 0.41 0.00 0.00 41.25 38.96 1uel s ASN 54 CO 0.31 -0.75 1.64 0.44 -1.51 0.00 0.00 177.10 177.23 1uel h ASP 55 N 8.02 -0.51 1.26 -1.22 5.19 -1.93 -1.71 116.42 125.52 1uel h ASP 55 Ca -0.38 0.16 0.00 0.00 -0.62 0.00 0.00 57.03 56.19 1uel h ASP 55 Cb 1.18 0.33 0.00 0.00 0.18 0.00 0.00 39.33 41.02 1uel h ASP 55 CO 0.91 -0.18 0.00 -0.67 -3.12 0.00 0.00 179.24 176.18 1uel n ASP 56 N -5.38 0.75 -4.80 6.45 2.03 -1.26 -1.18 116.55 113.16 1uel n ASP 56 Ca 0.05 0.60 -0.35 0.00 0.52 0.00 0.00 54.79 55.60 1uel n ASP 56 Cb 0.28 -0.79 -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 -3.15 4.25 0.66 5.18 2.01 -0.64 -4.84 115.64 119.10 1uel s THR 57 Ca 0.09 1.66 -0.12 0.00 0.31 0.00 0.00 61.69 63.63 1uel s THR 57 Cb 0.12 -3.83 -0.01 0.00 0.01 0.00 0.00 72.50 68.79 1uel s THR 57 CO 0.54 -0.05 1.05 0.00 -0.69 0.00 0.00 174.62 175.47 1uel s ALA 58 N -1.84 2.78 0.27 7.40 0.00 -1.26 -1.53 121.76 127.57 1uel s ALA 58 Ca 0.55 0.10 0.06 0.00 0.00 0.00 0.00 51.96 52.67 1uel s ALA 58 Cb -0.15 -3.16 0.35 0.00 0.00 0.00 0.00 23.12 20.16 1uel s ALA 58 CO 0.20 -1.03 1.63 -0.07 0.00 0.00 0.00 175.76 176.49 1uel h LEU 59 N -0.42 0.25 -2.28 0.00 3.38 -1.61 -2.93 115.31 111.70 1uel h LEU 59 Ca -0.44 -0.12 0.03 0.00 0.09 0.00 0.00 57.88 57.44 1uel h LEU 59 Cb 1.21 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.88 1uel h LEU 59 CO 0.58 0.72 0.13 0.11 0.09 0.00 0.00 178.44 180.06 1uel h LYS 60 N 0.18 0.00 0.00 1.13 1.79 -1.86 -2.37 116.57 115.45 1uel h LYS 60 Ca 0.01 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.48 1uel h LYS 60 Cb 0.96 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.61 1uel h LYS 60 CO 0.08 0.00 0.00 0.93 -1.08 0.00 0.00 179.45 179.38 1uel h GLU 61 N 0.00 0.00 -0.01 3.15 4.39 -1.89 -2.86 114.58 117.37 1uel h GLU 61 Ca 0.06 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.76 1uel h GLU 61 Cb 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 1uel h GLU 61 CO -0.00 0.00 -0.11 0.66 -1.16 0.00 0.00 179.01 178.40 1uel n TYR 62 N -2.82 0.00 -4.31 4.33 4.01 -0.90 -5.03 117.16 112.45 1uel n TYR 62 Ca -0.00 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.38 1uel n TYR 62 Cb 0.19 0.00 -0.06 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 -0.08 -1.97 -1.78 -0.72 5.02 -1.08 -4.93 118.16 112.62 1uel n LYS 63 Ca 0.04 0.25 -0.41 0.00 -2.02 0.00 0.00 58.31 56.16 1uel n LYS 63 Cb 0.17 -4.61 -0.00 0.00 -0.02 0.00 0.00 35.03 30.56 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 1.94 -4.19 -0.18 5.41 -1.26 -5.04 119.36 111.73 1uel n ILE 64 Ca -0.04 -0.49 -0.23 0.00 1.00 0.00 0.00 62.75 62.99 1uel n ILE 64 Cb 0.54 -2.00 -0.06 0.00 -0.71 0.00 0.00 39.64 37.42 1uel n ILE 64 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1uel s ASP 65 N -0.08 5.08 0.14 4.38 2.15 -1.26 -5.03 116.67 122.04 1uel s ASP 65 Ca 0.54 -0.39 -0.11 0.00 0.43 0.00 0.00 52.55 53.01 1uel s ASP 65 Cb -0.47 -1.16 -0.06 0.00 -0.30 0.00 0.00 42.92 40.93 1uel s ASP 65 CO 0.63 0.01 1.44 -0.33 -0.17 0.00 0.00 175.17 176.74 1uel h GLU 66 N 1.90 0.90 0.04 4.34 5.08 -1.96 -3.32 114.58 121.56 1uel h GLU 66 Ca -0.47 -0.53 -0.23 0.00 -1.00 0.00 0.00 59.36 57.13 1uel h GLU 66 Cb 1.23 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.51 1uel h GLU 66 CO 0.60 1.17 -1.09 0.87 -1.00 0.00 0.00 179.01 179.57 1uel h LYS 67 N 0.71 0.09 -7.49 2.33 1.57 -1.97 -3.21 116.57 108.60 1uel h LYS 67 Ca 0.03 -0.15 -0.46 0.00 -1.87 0.00 0.00 60.65 58.20 1uel h LYS 67 Cb 1.08 0.06 0.13 0.00 0.08 0.00 0.00 32.23 33.58 1uel h LYS 67 CO 0.11 1.07 0.31 1.21 -0.57 0.00 0.00 179.45 181.58 1uel s ASN 68 N -6.85 3.71 0.10 0.86 2.47 -1.25 -4.92 114.94 109.07 1uel s ASN 68 Ca -0.01 1.00 0.09 0.00 0.42 0.00 0.00 52.86 54.36 1uel s ASN 68 Cb 0.09 -1.60 -0.04 0.00 -1.45 0.00 0.00 41.25 38.25 1uel s ASN 68 CO 0.84 -2.43 -0.18 0.72 -3.72 0.00 0.00 177.10 172.33 1uel s PHE 69 N -3.28 2.54 0.20 0.43 -0.71 -1.26 -3.50 117.98 112.40 1uel s PHE 69 Ca 0.63 -0.26 0.05 0.00 -1.04 0.00 0.00 56.93 56.30 1uel s PHE 69 Cb -0.14 -1.36 -0.03 0.00 -1.21 0.00 0.00 43.02 40.27 1uel s PHE 69 CO 0.53 0.36 0.28 0.54 -1.34 0.00 0.00 175.22 175.59 1uel s VAL 70 N -1.11 5.04 -0.18 -2.49 0.11 0.11 -4.93 120.40 116.95 1uel s VAL 70 Ca 0.17 -0.97 -0.06 0.00 -2.93 0.00 0.00 61.98 58.19 1uel s VAL 70 Cb -0.11 -3.67 -0.04 0.00 -1.53 0.00 0.00 36.38 31.04 1uel s VAL 70 CO 0.09 -0.22 0.04 -0.69 -3.33 0.00 0.00 175.10 170.99 1uel s VAL 71 N -1.89 4.51 -0.07 2.04 1.01 -0.45 -1.61 120.40 123.93 1uel s VAL 71 Ca 0.34 -0.13 0.03 0.00 0.00 0.00 0.00 61.98 62.22 1uel s VAL 71 Cb -0.10 -3.02 -0.02 0.00 0.00 0.00 0.00 36.38 33.24 1uel s VAL 71 CO 0.27 0.46 -0.16 0.54 0.00 0.00 0.00 175.10 176.21 1uel s VAL 72 N 0.47 2.87 0.14 2.92 0.11 -0.60 -0.96 120.40 125.35 1uel s VAL 72 Ca 0.01 -0.78 0.01 0.00 -2.93 0.00 0.00 61.98 58.30 1uel s VAL 72 Cb -0.13 -2.13 -0.04 0.00 -1.53 0.00 0.00 36.38 32.55 1uel s VAL 72 CO 0.01 0.57 -0.01 0.00 -3.33 0.00 0.00 175.10 172.34 1uel s MET 73 N -0.41 0.98 -0.23 1.54 0.23 -0.53 -3.41 119.30 117.46 1uel s MET 73 Ca 0.04 -1.45 -0.01 0.00 -1.03 0.00 0.00 55.69 53.24 1uel s MET 73 Cb -0.12 -0.15 0.07 0.00 -1.53 0.00 0.00 34.83 33.10 1uel s MET 73 CO 0.02 -0.12 0.02 0.54 -2.03 0.00 0.00 175.02 173.46 1uel s VAL 74 N -3.72 0.94 0.25 5.16 0.11 -1.26 -0.86 120.40 121.02 1uel s VAL 74 Ca 0.20 -0.98 -0.30 0.00 -2.93 0.00 0.00 61.98 57.97 1uel s VAL 74 Cb 0.06 -1.44 -0.09 0.00 -1.53 0.00 0.00 36.38 33.38 1uel s VAL 74 CO 0.00 -0.29 1.13 0.42 -3.33 0.00 0.00 175.10 173.03 1uel s THR 75 N 1.64 3.53 0.80 5.04 -4.23 -0.76 -4.99 115.64 116.68 1uel s THR 75 Ca 0.00 1.45 -0.10 0.00 -1.18 0.00 0.00 61.69 61.86 1uel s THR 75 Cb -0.18 -3.92 0.07 0.00 1.34 0.00 0.00 72.50 69.81 1uel s THR 75 CO -0.11 0.31 1.10 -1.59 -0.54 0.00 0.00 174.62 173.79 1uel s LYS 76 N -1.05 2.01 1.04 3.99 -2.85 -1.26 -4.99 119.74 116.62 1uel s LYS 76 Ca 0.47 1.25 -0.13 0.00 -1.00 0.00 0.00 55.97 56.57 1uel s LYS 76 Cb -0.32 -1.86 0.16 0.00 -2.06 0.00 0.00 37.83 33.75 1uel s LYS 76 CO 0.40 -1.84 0.79 -2.30 0.10 0.00 0.00 175.35 172.50 1uel n PRO 77 N -3.65 -1.22 0.00 1.78 -0.02 -1.26 -5.01 135.00 125.62 1uel n PRO 77 Ca 0.10 -0.31 0.00 0.00 -2.02 0.00 0.00 63.50 61.26 1uel n PRO 77 Cb 0.53 -2.11 0.00 0.00 -0.02 0.00 0.00 33.50 31.90 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 -3.66 1.36 -3.96 -0.52 5.02 -1.26 -5.11 118.16 110.03 1uel n LYS 78 Ca 0.07 -0.12 -0.09 0.00 -2.02 0.00 0.00 58.31 56.15 1uel n LYS 78 Cb 0.54 -0.49 -0.05 0.00 -0.02 0.00 0.00 35.03 35.02 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1uel s ALA 79 N -0.23 -0.44 0.00 7.82 0.00 -1.26 -5.08 121.76 122.57 1uel s ALA 79 Ca 0.00 -0.75 0.00 0.00 0.00 0.00 0.00 51.96 51.21 1uel s ALA 79 Cb 0.00 1.02 0.00 0.00 0.00 0.00 0.00 23.12 24.14 1uel s ALA 79 CO 0.00 -0.88 0.00 1.33 0.00 0.00 0.00 175.76 176.21 1uel n VAL 80 N -0.39 0.00 -3.87 0.00 0.24 -1.26 -5.12 118.33 107.93 1uel n VAL 80 Ca -0.03 -0.09 -0.08 0.00 -2.04 0.00 0.00 64.34 62.10 1uel n VAL 80 Cb 0.61 0.52 -0.03 0.00 -1.47 0.00 0.00 33.84 33.48 1uel n VAL 80 CO 0.00 0.00 0.00 -0.94 -2.14 0.00 0.00 176.83 173.75 1uel s SER 81 N -0.93 -0.23 0.73 -1.34 1.04 -1.26 -5.18 113.70 106.53 1uel s SER 81 Ca 0.00 -0.66 -0.11 0.00 0.48 0.00 0.00 55.95 55.66 1uel s SER 81 Cb 0.00 0.69 0.03 0.00 0.10 0.00 0.00 66.02 66.85 1uel s SER 81 CO 0.00 -1.29 1.08 0.42 0.98 0.00 0.00 173.24 174.43 1uel s THR 82 N -3.93 3.56 0.74 2.02 -4.23 -1.26 -5.07 115.64 107.46 1uel s THR 82 Ca 0.13 0.54 -0.11 0.00 -1.18 0.00 0.00 61.69 61.06 1uel s THR 82 Cb -0.05 -3.10 0.04 0.00 1.34 0.00 0.00 72.50 70.73 1uel s THR 82 CO 0.07 -0.63 1.09 -2.16 -0.54 0.00 0.00 174.62 172.44 1uel s PRO 83 N -4.83 2.49 0.55 3.99 0.04 -1.26 -5.04 135.00 130.94 1uel s PRO 83 Ca 0.61 1.17 -0.19 0.00 0.04 0.00 0.00 61.00 62.62 1uel s PRO 83 Cb -0.16 -1.92 -0.06 0.00 0.04 0.00 0.00 34.50 32.39 1uel s PRO 83 CO 0.53 -1.47 1.14 0.00 0.04 0.00 0.00 177.00 177.24 1uel s ALA 84 N -2.82 2.69 0.98 8.56 0.00 -1.26 -5.04 121.76 124.87 1uel s ALA 84 Ca 0.62 0.84 -0.12 0.00 0.00 0.00 0.00 51.96 53.30 1uel s ALA 84 Cb -0.17 -3.37 0.13 0.00 0.00 0.00 0.00 23.12 19.72 1uel s ALA 84 CO 0.53 -0.80 0.83 -2.30 0.00 0.00 0.00 175.76 174.03 1uel n PRO 85 N -1.31 -0.79 -2.02 0.00 -0.02 -1.26 -5.01 135.00 124.59 1uel n PRO 85 Ca 0.12 -0.18 -0.35 0.00 -2.02 0.00 0.00 63.50 61.07 1uel n PRO 85 Cb 0.51 -2.15 0.03 0.00 -0.02 0.00 0.00 33.50 31.87 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel s ALA 86 N -2.51 2.57 0.18 3.55 0.00 -1.26 -5.08 121.76 119.21 1uel s ALA 86 Ca 0.63 0.78 0.03 0.00 0.00 0.00 0.00 51.96 53.40 1uel s ALA 86 Cb -0.22 -3.37 -0.01 0.00 0.00 0.00 0.00 23.12 19.52 1uel s ALA 86 CO 0.62 -1.05 0.18 0.25 0.00 0.00 0.00 175.76 175.76 1uel n THR 87 N -1.76 0.00 0.28 0.00 -2.24 -1.26 -5.03 114.28 104.27 1uel n THR 87 Ca 0.12 -1.17 0.03 0.00 -2.27 0.00 0.00 64.05 60.76 1uel n THR 87 Cb 0.51 0.62 0.16 0.00 -2.10 0.00 0.00 70.33 69.52 1uel n THR 87 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 1uel n LEU 88 N 0.00 0.00 -4.66 3.22 7.99 -1.26 -4.73 117.00 117.56 1uel n LEU 88 Ca 0.03 0.39 -0.44 0.00 -0.01 0.00 0.00 56.01 55.98 1uel n LEU 88 Cb 0.31 -0.39 -0.02 0.00 -0.11 0.00 0.00 43.42 43.22 1uel n LEU 88 CO 0.16 -0.30 0.86 1.21 -1.51 0.00 0.00 177.39 177.81 1uel n GLU 89 N -1.39 1.90 0.00 3.23 2.13 -1.26 -0.97 120.64 124.28 1uel n GLU 89 Ca 0.02 0.67 0.00 0.00 0.66 0.00 0.00 57.16 58.51 1uel n GLU 89 Cb 0.07 -2.23 0.00 0.00 0.27 0.00 0.00 31.44 29.55 1uel n GLU 89 CO 0.00 0.00 0.00 1.58 -0.41 0.00 0.00 177.13 178.30 1uel n HIS 90 N 0.89 0.00 -0.03 4.31 -0.00 -1.26 -4.61 115.22 114.52 1uel n HIS 90 Ca 0.08 0.00 -0.15 0.00 0.46 0.00 0.00 57.72 58.12 1uel n HIS 90 Cb 0.33 -0.24 -0.09 0.00 -0.12 0.00 0.00 29.99 29.87 1uel n HIS 90 CO 0.00 0.00 0.00 0.45 0.46 0.00 0.00 176.34 177.25 1uel h HIS 91 N 0.00 0.41 -4.28 1.57 3.86 -1.78 -3.45 115.15 111.49 1uel h HIS 91 Ca 0.00 -0.17 -0.52 0.00 -1.16 0.00 0.00 60.37 58.52 1uel h HIS 91 Cb 0.00 -0.07 0.14 0.00 1.06 0.00 0.00 27.41 28.54 1uel h HIS 91 CO 0.00 0.89 0.32 -1.58 0.86 0.00 0.00 177.93 178.42 1uel s HIS 92 N -3.70 2.38 0.87 2.45 5.04 -0.14 -5.05 115.29 117.14 1uel s HIS 92 Ca -0.14 1.60 -0.11 0.00 -1.54 0.00 0.00 55.06 54.87 1uel s HIS 92 Cb 0.03 -3.15 0.11 0.00 0.04 0.00 0.00 32.58 29.62 1uel s HIS 92 CO 0.76 -2.01 1.10 -3.38 -2.34 0.00 0.00 174.74 168.88 1uel s HIS 93 N -2.70 2.14 0.90 3.88 0.00 -1.26 -4.97 115.29 113.28 1uel s HIS 93 Ca 0.64 1.55 -0.12 0.00 -3.00 0.00 0.00 55.06 54.13 1uel s HIS 93 Cb -0.19 -3.17 0.13 0.00 -4.00 0.00 0.00 32.58 25.35 1uel s HIS 93 CO 0.53 -2.37 1.10 -1.01 -1.00 0.00 0.00 174.74 171.98 1uel s HIS 94 N -2.80 2.37 -2.00 0.38 0.09 -1.26 -4.97 115.29 107.09 1uel s HIS 94 Ca 0.64 1.18 0.05 0.00 -0.00 0.00 0.00 55.06 56.92 1uel s HIS 94 Cb -0.20 -3.18 0.27 0.00 -0.00 0.00 0.00 32.58 29.47 1uel s HIS 94 CO 0.57 -2.38 0.74 1.58 -0.00 0.00 0.00 174.74 175.26