#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 3.88 -0.08 2.12 -0.21 -1.26 -0.83 119.66 123.28 1uel s GLN 2 Ca 0.00 -1.84 -0.29 0.00 0.02 0.00 0.00 55.36 53.25 1uel s GLN 2 Cb 0.00 -5.40 -0.07 0.00 1.00 0.00 0.00 33.01 28.54 1uel s GLN 2 CO 0.00 -2.16 2.09 0.08 -2.12 0.00 0.00 175.29 173.18 1uel s VAL 3 N 3.98 3.00 0.25 1.09 1.01 -0.29 -4.38 120.40 125.07 1uel s VAL 3 Ca 0.49 0.00 -0.30 0.00 0.00 0.00 0.00 61.98 62.18 1uel s VAL 3 Cb 0.02 -3.00 -0.09 0.00 0.00 0.00 0.00 36.38 33.30 1uel s VAL 3 CO 0.01 -0.00 0.96 -0.89 0.00 0.00 0.00 175.10 175.18 1uel s THR 4 N 6.22 4.01 0.17 3.92 2.01 -1.26 -1.08 115.64 129.62 1uel s THR 4 Ca 0.94 2.00 0.10 0.00 0.31 0.00 0.00 61.69 65.04 1uel s THR 4 Cb -0.38 -4.26 -0.04 0.00 0.01 0.00 0.00 72.50 67.82 1uel s THR 4 CO 0.39 0.46 -0.20 -0.76 -0.69 0.00 0.00 174.62 173.82 1uel s LEU 5 N -1.28 2.59 -0.05 4.42 1.43 0.28 -0.91 118.68 125.17 1uel s LEU 5 Ca 0.42 -0.73 0.01 0.00 -1.03 0.00 0.00 54.13 52.80 1uel s LEU 5 Cb -0.26 -1.35 0.02 0.00 0.03 0.00 0.00 46.19 44.63 1uel s LEU 5 CO 0.33 0.13 -0.06 -0.75 0.23 0.00 0.00 176.35 176.23 1uel s LYS 6 N -2.55 0.99 0.76 1.70 2.20 -0.38 -2.14 119.74 120.33 1uel s LYS 6 Ca 0.20 -0.17 -0.10 0.00 -0.36 0.00 0.00 55.97 55.54 1uel s LYS 6 Cb -0.09 -0.93 0.07 0.00 -1.51 0.00 0.00 37.83 35.36 1uel s LYS 6 CO 0.11 -0.05 1.11 0.95 -0.36 0.00 0.00 175.35 177.11 1uel s THR 7 N 0.81 2.28 0.33 3.43 -4.23 0.17 -1.64 115.64 116.79 1uel s THR 7 Ca -0.12 -0.05 0.38 0.00 -1.18 0.00 0.00 61.69 60.72 1uel s THR 7 Cb -0.14 -3.06 0.40 0.00 1.34 0.00 0.00 72.50 71.04 1uel s THR 7 CO 0.01 -0.07 2.14 -0.07 -0.54 0.00 0.00 174.62 176.09 1uel h LEU 8 N -0.84 0.00 -2.79 4.79 3.38 -1.90 -1.53 115.31 116.42 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 1.32 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.07 1uel h LEU 8 CO 0.64 0.00 0.00 1.67 0.09 0.00 0.00 178.44 180.84 1uel n GLN 9 N -2.99 3.54 -2.16 1.13 7.27 -1.26 -4.95 117.38 117.96 1uel n GLN 9 Ca -0.01 -2.45 -0.20 0.00 0.07 0.00 0.00 57.00 54.41 1uel n GLN 9 Cb 0.17 -1.89 -0.03 0.00 2.41 0.00 0.00 30.24 30.90 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 0.81 -1.51 -3.11 3.69 6.02 -0.57 -5.03 117.38 117.68 1uel n GLN 10 Ca 0.22 1.01 -0.30 0.00 -0.01 0.00 0.00 57.00 57.93 1uel n GLN 10 Cb 0.84 -5.53 -0.03 0.00 1.02 0.00 0.00 30.24 26.53 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 -4.63 3.72 0.02 -1.09 -0.21 -1.26 -4.82 119.66 111.40 1uel s GLN 11 Ca 0.00 0.26 0.02 0.00 0.02 0.00 0.00 55.36 55.66 1uel s GLN 11 Cb 0.00 -2.52 -0.02 0.00 1.00 0.00 0.00 33.01 31.47 1uel s GLN 11 CO 0.00 0.10 -0.07 0.95 -2.12 0.00 0.00 175.29 174.15 1uel s THR 12 N -2.20 0.52 0.25 -0.19 -4.23 -1.26 -0.66 115.64 107.88 1uel s THR 12 Ca 0.48 -0.74 -0.08 0.00 -1.18 0.00 0.00 61.69 60.17 1uel s THR 12 Cb -0.11 -0.53 -0.01 0.00 1.34 0.00 0.00 72.50 73.19 1uel s THR 12 CO 0.30 -0.17 0.38 -0.36 -0.54 0.00 0.00 174.62 174.23 1uel s PHE 13 N -0.86 0.72 0.02 3.99 0.08 -0.91 -5.01 117.98 116.01 1uel s PHE 13 Ca -0.05 -1.01 0.08 0.00 0.12 0.00 0.00 56.93 56.07 1uel s PHE 13 Cb -0.07 -0.07 -0.02 0.00 -0.57 0.00 0.00 43.02 42.28 1uel s PHE 13 CO 0.00 -0.92 -0.23 0.15 -0.10 0.00 0.00 175.22 174.12 1uel s LYS 14 N -3.89 1.69 -0.25 0.44 1.02 -1.26 -0.55 119.74 116.94 1uel s LYS 14 Ca 0.29 -0.94 0.00 0.00 0.02 0.00 0.00 55.97 55.34 1uel s LYS 14 Cb 0.02 -1.75 0.07 0.00 -0.52 0.00 0.00 37.83 35.64 1uel s LYS 14 CO 0.12 0.46 -0.02 0.42 -0.92 0.00 0.00 175.35 175.41 1uel s ILE 15 N -0.69 1.41 -0.57 2.17 -1.09 -0.24 -4.99 121.20 117.20 1uel s ILE 15 Ca 0.09 -1.25 -0.27 0.00 -2.23 0.00 0.00 60.65 56.99 1uel s ILE 15 Cb -0.09 -1.77 -0.01 0.00 -1.58 0.00 0.00 42.46 39.01 1uel s ILE 15 CO 0.01 -0.21 1.71 -0.62 -1.23 0.00 0.00 174.94 174.60 1uel s ASP 16 N 1.43 5.62 0.13 3.58 2.15 -1.26 -1.14 116.67 127.18 1uel s ASP 16 Ca -0.03 0.41 0.10 0.00 0.43 0.00 0.00 52.55 53.47 1uel s ASP 16 Cb -0.19 -2.53 -0.04 0.00 -0.30 0.00 0.00 42.92 39.86 1uel s ASP 16 CO -0.08 -2.09 -0.25 -0.51 -0.17 0.00 0.00 175.17 172.07 1uel s ILE 17 N 7.84 2.11 -0.14 4.11 1.10 -0.01 -4.82 121.20 131.39 1uel s ILE 17 Ca 0.63 -1.75 -0.29 0.00 -0.51 0.00 0.00 60.65 58.74 1uel s ILE 17 Cb -0.13 -1.89 -0.03 0.00 0.15 0.00 0.00 42.46 40.55 1uel s ILE 17 CO 0.23 0.01 1.45 -0.62 -2.11 0.00 0.00 174.94 173.89 1uel s ASP 18 N -2.13 6.76 0.15 4.50 -1.08 -1.26 -0.61 116.67 123.01 1uel s ASP 18 Ca 0.13 1.85 0.22 0.00 -0.52 0.00 0.00 52.55 54.23 1uel s ASP 18 Cb -0.10 -2.54 0.87 0.00 -1.46 0.00 0.00 42.92 39.70 1uel s ASP 18 CO 0.06 -0.90 1.67 -0.81 0.52 0.00 0.00 175.17 175.71 1uel n PRO 19 N 6.96 0.13 0.05 4.34 -0.04 -1.26 -1.89 135.00 143.29 1uel n PRO 19 Ca 0.16 0.30 0.12 0.00 -0.04 0.00 0.00 63.50 64.04 1uel n PRO 19 Cb 0.44 -1.72 0.22 0.00 -0.04 0.00 0.00 33.50 32.40 1uel n PRO 19 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1uel n GLU 20 N -1.96 0.22 -1.99 0.54 1.02 -1.26 -1.98 120.64 115.24 1uel n GLU 20 Ca 0.03 0.07 -0.30 0.00 -0.02 0.00 0.00 57.16 56.95 1uel n GLU 20 Cb 0.25 -1.65 0.20 0.00 -0.02 0.00 0.00 31.44 30.22 1uel n GLU 20 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1uel s GLU 21 N -3.12 0.45 0.60 3.49 0.41 -0.79 -4.76 118.70 114.97 1uel s GLU 21 Ca 0.08 -0.57 0.03 0.00 -0.41 0.00 0.00 54.97 54.10 1uel s GLU 21 Cb 0.14 -1.86 0.07 0.00 -1.78 0.00 0.00 34.13 30.70 1uel s GLU 21 CO 0.70 -2.51 0.83 0.95 -0.49 0.00 0.00 175.26 174.74 1uel s THR 22 N -3.90 2.44 0.32 3.63 -4.23 -1.26 -1.58 115.64 111.06 1uel s THR 22 Ca 0.76 -0.73 0.01 0.00 -1.18 0.00 0.00 61.69 60.54 1uel s THR 22 Cb -0.02 -2.71 0.22 0.00 1.34 0.00 0.00 72.50 71.33 1uel s THR 22 CO 0.53 0.00 1.94 0.58 -0.54 0.00 0.00 174.62 177.13 1uel h VAL 23 N -0.05 1.19 -0.65 2.29 2.07 -1.41 -1.72 116.25 117.97 1uel h VAL 23 Ca -0.38 -0.51 -0.01 0.00 0.82 0.00 0.00 66.70 66.61 1uel h VAL 23 Cb 1.28 0.42 -0.03 0.00 -1.52 0.00 0.00 31.29 31.44 1uel h VAL 23 CO 0.45 0.22 0.36 0.50 0.02 0.00 0.00 177.57 179.12 1uel h LYS 24 N 0.82 0.90 -0.68 1.57 3.64 -1.50 -1.54 116.57 119.79 1uel h LYS 24 Ca 0.21 -0.09 -0.08 0.00 -1.27 0.00 0.00 60.65 59.42 1uel h LYS 24 Cb 0.07 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 31.68 1uel h LYS 24 CO -0.03 0.66 0.12 0.00 -2.27 0.00 0.00 179.45 177.93 1uel h ALA 25 N 1.49 0.94 0.13 5.00 0.00 -1.63 -0.03 119.26 125.15 1uel h ALA 25 Ca 0.23 -0.27 0.02 0.00 0.00 0.00 0.00 54.91 54.89 1uel h ALA 25 Cb 0.02 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.52 1uel h ALA 25 CO -0.04 0.67 -0.27 1.25 0.00 0.00 0.00 179.25 180.86 1uel h LEU 26 N 1.04 -0.76 -0.93 0.00 5.85 -0.98 -1.85 115.31 117.68 1uel h LEU 26 Ca 0.21 0.09 0.17 0.00 0.84 0.00 0.00 57.88 59.19 1uel h LEU 26 Cb 0.42 0.29 -0.10 0.00 0.37 0.00 0.00 40.66 41.64 1uel h LEU 26 CO 0.01 -0.36 0.52 0.11 -0.34 0.00 0.00 178.44 178.38 1uel h LYS 27 N -0.49 0.67 -0.23 1.25 1.57 -1.15 -0.53 116.57 117.66 1uel h LYS 27 Ca 0.03 -0.04 0.06 0.00 -1.87 0.00 0.00 60.65 58.82 1uel h LYS 27 Cb 0.51 -0.15 -0.06 0.00 0.08 0.00 0.00 32.23 32.61 1uel h LYS 27 CO -0.15 0.44 -0.14 1.49 -0.57 0.00 0.00 179.45 180.53 1uel h GLU 28 N 0.69 -0.11 -0.21 3.15 4.57 -0.50 -0.34 114.58 121.81 1uel h GLU 28 Ca 0.53 0.01 -0.14 0.00 -1.18 0.00 0.00 59.36 58.57 1uel h GLU 28 Cb 0.80 0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.41 1uel h GLU 28 CO -0.38 -0.08 -0.46 -0.22 -1.18 0.00 0.00 179.01 176.69 1uel h LYS 29 N -0.12 0.54 0.15 1.92 1.63 -0.54 -0.54 116.57 119.61 1uel h LYS 29 Ca 0.13 -0.30 0.01 0.00 -0.85 0.00 0.00 60.65 59.64 1uel h LYS 29 Cb 0.31 0.02 -0.03 0.00 -0.60 0.00 0.00 32.23 31.93 1uel h LYS 29 CO -0.31 0.89 -0.22 0.82 -3.45 0.00 0.00 179.45 177.18 1uel h ILE 30 N 0.43 0.51 -0.40 2.00 2.04 -0.95 -0.54 117.51 120.61 1uel h ILE 30 Ca 0.03 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.91 1uel h ILE 30 Cb 0.98 0.51 -0.03 0.00 -0.74 0.00 0.00 36.82 37.54 1uel h ILE 30 CO 0.09 0.00 0.21 -0.08 0.00 0.00 0.00 178.15 178.37 1uel h GLU 31 N -0.43 0.41 -0.18 2.37 4.81 -0.89 -0.03 114.58 120.63 1uel h GLU 31 Ca 0.02 -0.02 0.01 0.00 -0.13 0.00 0.00 59.36 59.23 1uel h GLU 31 Cb 0.44 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.71 1uel h GLU 31 CO -0.10 0.27 0.09 1.03 -0.73 0.00 0.00 179.01 179.57 1uel h SER 32 N 0.42 0.13 0.14 1.04 0.87 -0.96 -0.89 113.55 114.30 1uel h SER 32 Ca 0.17 0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.73 1uel h SER 32 Cb 0.06 -0.02 0.00 0.00 -0.44 0.00 0.00 62.40 62.00 1uel h SER 32 CO -0.10 0.10 -0.07 -0.08 -0.53 0.00 0.00 176.83 176.15 1uel h GLU 33 N 0.19 -0.18 0.00 2.24 4.57 -0.99 -3.37 114.58 117.05 1uel h GLU 33 Ca 0.07 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.27 1uel h GLU 33 Cb 0.02 0.04 0.00 0.00 -0.16 0.00 0.00 28.75 28.65 1uel h GLU 33 CO -0.05 0.28 -0.41 1.63 -1.18 0.00 0.00 179.01 179.28 1uel n LYS 34 N -4.90 0.11 0.00 1.92 4.76 -0.03 -5.05 118.16 114.97 1uel n LYS 34 Ca -0.08 0.04 0.00 0.00 -2.87 0.00 0.00 58.31 55.41 1uel n LYS 34 Cb 0.27 -1.58 0.00 0.00 -1.84 0.00 0.00 35.03 31.88 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 1.43 0.82 0.23 0.72 0.00 -0.34 -4.65 105.19 103.40 1uel n GLY 35 Ca 0.05 -1.53 0.07 0.00 0.00 0.00 0.00 46.02 44.61 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 0.69 1.61 1.57 -1.80 -1.10 116.57 117.55 1uel h LYS 36 Ca 0.00 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.75 1uel h LYS 36 Cb 0.00 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.32 1uel h LYS 36 CO 0.00 0.17 -0.33 0.22 -0.57 0.00 0.00 179.45 178.93 1uel h ASP 37 N 0.00 -0.79 -0.04 0.86 3.58 -1.93 -2.99 116.42 115.11 1uel h ASP 37 Ca -0.00 -0.00 -0.25 0.00 0.42 0.00 0.00 57.03 57.20 1uel h ASP 37 Cb 0.31 0.20 0.02 0.00 1.72 0.00 0.00 39.33 41.59 1uel h ASP 37 CO 0.02 -0.47 -0.93 0.00 -2.88 0.00 0.00 179.24 174.97 1uel h ALA 38 N -0.89 0.17 -2.03 -0.78 0.00 -1.83 -3.42 119.26 110.47 1uel h ALA 38 Ca -0.10 -0.66 -0.55 0.00 0.00 0.00 0.00 54.91 53.60 1uel h ALA 38 Cb 0.75 0.04 -0.40 0.00 0.00 0.00 0.00 17.79 18.18 1uel h ALA 38 CO 0.16 0.65 -1.05 1.19 0.00 0.00 0.00 179.25 180.20 1uel n PHE 39 N -3.91 0.32 -2.34 0.00 3.72 -0.42 -5.02 117.46 109.81 1uel n PHE 39 Ca -0.10 -3.68 -0.38 0.00 -0.05 0.00 0.00 57.45 53.24 1uel n PHE 39 Cb 0.83 -0.39 -0.02 0.00 -0.94 0.00 0.00 39.48 38.95 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 -1.58 4.07 0.16 -1.08 0.04 -1.13 -3.89 135.00 131.59 1uel s PRO 40 Ca 0.37 1.78 -0.22 0.00 0.04 0.00 0.00 61.00 62.96 1uel s PRO 40 Cb 0.20 -2.65 0.07 0.00 0.04 0.00 0.00 34.50 32.16 1uel s PRO 40 CO -0.09 -0.29 1.61 0.28 0.04 0.00 0.00 177.00 178.55 1uel h VAL 41 N 2.29 0.31 0.00 -0.36 2.07 -1.91 -1.26 116.25 117.38 1uel h VAL 41 Ca -0.49 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.03 1uel h VAL 41 Cb 1.23 0.31 0.00 0.00 -1.52 0.00 0.00 31.29 31.31 1uel h VAL 41 CO 0.62 0.00 0.00 0.00 0.02 0.00 0.00 177.57 178.21 1uel h ALA 42 N 0.86 1.00 0.00 1.67 0.00 -1.97 -1.88 119.26 118.95 1uel h ALA 42 Ca 0.17 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1uel h ALA 42 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1uel h ALA 42 CO -0.49 0.00 -1.20 0.41 0.00 0.00 0.00 179.25 177.97 1uel n GLY 43 N -1.11 -1.21 3.79 0.00 0.00 -0.49 -5.00 105.19 101.18 1uel n GLY 43 Ca -0.01 -0.40 -0.37 0.00 0.00 0.00 0.00 46.02 45.24 1uel n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1uel s GLN 44 N -3.28 4.48 -0.04 1.61 -1.52 -0.71 -1.58 119.66 118.62 1uel s GLN 44 Ca 0.01 1.19 0.03 0.00 -1.95 0.00 0.00 55.36 54.64 1uel s GLN 44 Cb 0.14 -2.82 0.00 0.00 -0.22 0.00 0.00 33.01 30.10 1uel s GLN 44 CO 0.82 0.32 -0.13 0.15 -0.25 0.00 0.00 175.29 176.20 1uel s LYS 45 N -2.03 1.44 -0.14 2.91 1.02 0.07 -4.96 119.74 118.06 1uel s LYS 45 Ca 0.48 -0.45 0.03 0.00 0.02 0.00 0.00 55.97 56.04 1uel s LYS 45 Cb -0.18 -1.27 0.01 0.00 -0.52 0.00 0.00 37.83 35.87 1uel s LYS 45 CO 0.23 0.15 -0.22 -0.51 -0.92 0.00 0.00 175.35 174.08 1uel s LEU 46 N 0.22 2.11 -0.06 3.17 2.01 -1.26 -1.46 118.68 123.40 1uel s LEU 46 Ca -0.06 -0.60 0.01 0.00 0.01 0.00 0.00 54.13 53.49 1uel s LEU 46 Cb -0.11 -1.44 0.02 0.00 0.01 0.00 0.00 46.19 44.67 1uel s LEU 46 CO 0.02 0.09 -0.05 -0.63 1.01 0.00 0.00 176.35 176.78 1uel s ILE 47 N 0.77 0.65 0.02 -0.59 1.09 -0.20 -0.42 121.20 122.52 1uel s ILE 47 Ca -0.08 -0.15 0.04 0.00 -1.10 0.00 0.00 60.65 59.35 1uel s ILE 47 Cb -0.16 -0.68 -0.02 0.00 -1.06 0.00 0.00 42.46 40.55 1uel s ILE 47 CO -0.01 0.26 -0.11 -0.47 -0.10 0.00 0.00 174.94 174.51 1uel s TYR 48 N 1.12 0.98 -0.98 3.97 5.04 -0.66 -1.20 117.35 125.61 1uel s TYR 48 Ca -0.08 -0.29 -0.00 0.00 -2.44 0.00 0.00 57.07 54.26 1uel s TYR 48 Cb -0.14 -0.60 0.00 0.00 0.35 0.00 0.00 41.96 41.57 1uel s TYR 48 CO -0.01 -0.00 0.01 0.00 -1.34 0.00 0.00 175.55 174.20 1uel n ALA 49 N 2.22 -0.80 -1.16 3.97 0.00 -1.26 -0.84 120.51 122.64 1uel n ALA 49 Ca -0.17 0.09 -0.06 0.00 0.00 0.00 0.00 53.44 53.31 1uel n ALA 49 Cb 0.56 -1.45 -0.02 0.00 0.00 0.00 0.00 19.45 18.53 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 -0.79 0.80 3.01 0.00 0.00 -1.26 -5.04 105.19 101.91 1uel n GLY 50 Ca -0.13 -0.63 -0.26 0.00 0.00 0.00 0.00 46.02 45.00 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 -2.24 1.78 0.02 1.61 1.02 -0.02 -5.12 119.74 116.78 1uel s LYS 51 Ca 0.00 -0.41 -0.30 0.00 0.02 0.00 0.00 55.97 55.27 1uel s LYS 51 Cb 0.00 -1.54 -0.07 0.00 -0.52 0.00 0.00 37.83 35.70 1uel s LYS 51 CO 0.00 -0.05 1.52 0.42 -0.92 0.00 0.00 175.35 176.32 1uel s ILE 52 N 0.93 3.44 0.11 2.17 1.01 -1.26 -1.66 121.20 125.94 1uel s ILE 52 Ca -0.09 0.83 -0.31 0.00 0.00 0.00 0.00 60.65 61.08 1uel s ILE 52 Cb -0.15 -3.53 -0.08 0.00 0.01 0.00 0.00 42.46 38.71 1uel s ILE 52 CO 0.00 -0.01 1.44 -0.76 0.00 0.00 0.00 174.94 175.62 1uel s LEU 53 N 2.64 4.36 -0.08 2.97 1.43 0.44 -4.97 118.68 125.47 1uel s LEU 53 Ca 0.68 2.36 -0.30 0.00 -1.03 0.00 0.00 54.13 55.85 1uel s LEU 53 Cb -0.35 -3.58 -0.03 0.00 0.03 0.00 0.00 46.19 42.26 1uel s LEU 53 CO 0.29 -0.71 1.28 0.21 0.23 0.00 0.00 176.35 177.65 1uel s ASN 54 N 1.30 6.96 0.25 2.29 2.47 -1.26 -4.75 114.94 122.19 1uel s ASN 54 Ca 0.66 1.85 -0.07 0.00 0.42 0.00 0.00 52.86 55.73 1uel s ASN 54 Cb -0.38 -2.55 0.44 0.00 -1.45 0.00 0.00 41.25 37.32 1uel s ASN 54 CO 0.30 -0.69 1.64 0.44 -3.72 0.00 0.00 177.10 175.07 1uel h ASP 55 N 7.90 -0.32 1.47 -4.21 5.19 -1.94 -1.55 116.42 122.96 1uel h ASP 55 Ca -0.32 0.19 0.00 0.00 -0.62 0.00 0.00 57.03 56.28 1uel h ASP 55 Cb 1.15 0.33 0.00 0.00 0.18 0.00 0.00 39.33 40.99 1uel h ASP 55 CO 0.92 -0.17 -0.11 -0.78 -3.12 0.00 0.00 179.24 175.98 1uel h ASP 56 N 0.11 0.00 -3.85 6.45 3.58 -1.96 -1.22 116.42 119.53 1uel h ASP 56 Ca 0.42 -0.03 -0.47 0.00 0.42 0.00 0.00 57.03 57.36 1uel h ASP 56 Cb 0.73 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.76 1uel h ASP 56 CO -0.66 0.01 0.34 -0.89 -2.88 0.00 0.00 179.24 175.17 1uel s THR 57 N -3.13 4.20 0.51 2.25 2.01 -0.58 -4.87 115.64 116.02 1uel s THR 57 Ca 0.09 1.84 -0.18 0.00 0.31 0.00 0.00 61.69 63.75 1uel s THR 57 Cb 0.11 -4.05 -0.08 0.00 0.01 0.00 0.00 72.50 68.50 1uel s THR 57 CO 0.63 0.19 1.01 0.00 -0.69 0.00 0.00 174.62 175.77 1uel s ALA 58 N -1.55 2.92 0.36 7.40 0.00 -1.26 -2.13 121.76 127.49 1uel s ALA 58 Ca 0.49 0.41 0.06 0.00 0.00 0.00 0.00 51.96 52.92 1uel s ALA 58 Cb -0.20 -3.20 0.68 0.00 0.00 0.00 0.00 23.12 20.41 1uel s ALA 58 CO 0.25 -0.34 1.91 -0.07 0.00 0.00 0.00 175.76 177.51 1uel h LEU 59 N 1.19 0.43 -2.04 0.00 3.38 -1.36 -2.26 115.31 114.64 1uel h LEU 59 Ca -0.48 -0.07 0.12 0.00 0.09 0.00 0.00 57.88 57.54 1uel h LEU 59 Cb 1.20 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.83 1uel h LEU 59 CO 0.60 0.49 0.37 0.07 0.09 0.00 0.00 178.44 180.05 1uel h LYS 60 N 0.45 0.00 0.00 1.13 2.10 -1.66 -2.01 116.57 116.58 1uel h LYS 60 Ca 0.10 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.75 1uel h LYS 60 Cb 0.28 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.61 1uel h LYS 60 CO 0.01 0.00 0.00 0.93 -2.00 0.00 0.00 179.45 178.39 1uel h GLU 61 N 0.00 0.00 -0.01 0.07 4.39 -1.74 -3.07 114.58 114.22 1uel h GLU 61 Ca 0.20 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.90 1uel h GLU 61 Cb 0.93 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.58 1uel h GLU 61 CO -0.00 0.00 -0.22 0.66 -1.16 0.00 0.00 179.01 178.29 1uel n TYR 62 N -2.67 0.00 -2.78 4.33 4.01 -0.76 -5.02 117.16 114.27 1uel n TYR 62 Ca 0.02 0.00 -0.16 0.00 -0.16 0.00 0.00 57.90 57.60 1uel n TYR 62 Cb 0.32 0.00 -0.00 0.00 -0.31 0.00 0.00 39.34 39.34 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 0.01 -2.77 -1.72 -0.72 5.02 -1.16 -4.94 118.16 111.87 1uel n LYS 63 Ca 0.06 0.54 -0.40 0.00 -2.02 0.00 0.00 58.31 56.48 1uel n LYS 63 Cb 0.29 -5.18 0.02 0.00 -0.02 0.00 0.00 35.03 30.15 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 -3.57 2.87 -4.41 -0.18 5.41 -1.26 -5.04 119.36 113.18 1uel n ILE 64 Ca -0.09 -0.50 -0.22 0.00 1.00 0.00 0.00 62.75 62.94 1uel n ILE 64 Cb 0.58 -1.66 -0.10 0.00 -0.71 0.00 0.00 39.64 37.75 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 -0.59 3.12 0.32 4.38 2.15 -1.26 -5.02 116.67 119.77 1uel s ASP 65 Ca 0.63 -0.99 0.14 0.00 0.43 0.00 0.00 52.55 52.76 1uel s ASP 65 Cb -0.47 -0.22 0.52 0.00 -0.30 0.00 0.00 42.92 42.44 1uel s ASP 65 CO 0.56 -0.03 1.68 -0.33 -0.17 0.00 0.00 175.17 176.88 1uel h GLU 66 N 2.58 0.00 0.15 4.34 5.08 -1.97 -3.25 114.58 121.52 1uel h GLU 66 Ca -0.40 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 57.66 1uel h GLU 66 Cb 1.24 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.49 1uel h GLU 66 CO 0.58 0.50 -1.39 0.87 -1.00 0.00 0.00 179.01 178.58 1uel h LYS 67 N 0.00 0.32 -7.34 2.33 1.57 -1.98 -3.40 116.57 108.08 1uel h LYS 67 Ca -0.00 -0.55 -0.43 0.00 -1.87 0.00 0.00 60.65 57.79 1uel h LYS 67 Cb 0.98 0.20 0.18 0.00 0.08 0.00 0.00 32.23 33.67 1uel h LYS 67 CO 0.06 1.24 0.14 -0.80 -0.57 0.00 0.00 179.45 179.52 1uel s ASN 68 N -7.19 1.63 0.07 0.86 -0.87 -1.23 -5.05 114.94 103.17 1uel s ASN 68 Ca -0.07 0.99 0.05 0.00 -1.57 0.00 0.00 52.86 52.26 1uel s ASN 68 Cb 0.06 -1.50 -0.03 0.00 -0.02 0.00 0.00 41.25 39.76 1uel s ASN 68 CO 0.89 -3.72 -0.14 0.72 -2.57 0.00 0.00 177.10 172.27 1uel s PHE 69 N -2.90 1.24 0.31 2.20 -0.12 -1.26 -4.26 117.98 113.18 1uel s PHE 69 Ca 0.68 -0.46 0.06 0.00 -0.05 0.00 0.00 56.93 57.17 1uel s PHE 69 Cb -0.16 -0.70 -0.02 0.00 -0.63 0.00 0.00 43.02 41.51 1uel s PHE 69 CO 0.58 0.06 0.40 0.54 -0.05 0.00 0.00 175.22 176.75 1uel s VAL 70 N -1.26 4.32 -0.13 -2.49 0.11 -0.09 -4.95 120.40 115.91 1uel s VAL 70 Ca -0.02 -1.07 -0.03 0.00 -2.93 0.00 0.00 61.98 57.93 1uel s VAL 70 Cb -0.10 -3.49 -0.03 0.00 -1.53 0.00 0.00 36.38 31.23 1uel s VAL 70 CO 0.02 -0.21 -0.03 -0.69 -3.33 0.00 0.00 175.10 170.86 1uel s VAL 71 N -2.14 4.03 -0.04 2.04 1.01 -0.34 -1.25 120.40 123.71 1uel s VAL 71 Ca 0.41 -0.32 0.05 0.00 0.00 0.00 0.00 61.98 62.11 1uel s VAL 71 Cb -0.09 -2.74 -0.02 0.00 0.00 0.00 0.00 36.38 33.53 1uel s VAL 71 CO 0.30 0.52 -0.17 0.54 0.00 0.00 0.00 175.10 176.29 1uel s VAL 72 N -0.02 2.80 0.05 2.92 0.11 -0.65 -1.04 120.40 124.58 1uel s VAL 72 Ca 0.02 -0.83 0.00 0.00 -2.93 0.00 0.00 61.98 58.24 1uel s VAL 72 Cb -0.13 -2.07 -0.03 0.00 -1.53 0.00 0.00 36.38 32.62 1uel s VAL 72 CO 0.02 0.59 -0.04 0.00 -3.33 0.00 0.00 175.10 172.34 1uel s MET 73 N -0.71 0.59 -0.31 1.54 0.23 -0.54 -3.76 119.30 116.35 1uel s MET 73 Ca 0.11 -1.07 0.02 0.00 -1.03 0.00 0.00 55.69 53.72 1uel s MET 73 Cb -0.10 0.03 0.09 0.00 -1.53 0.00 0.00 34.83 33.32 1uel s MET 73 CO 0.00 -0.06 0.04 0.54 -2.03 0.00 0.00 175.02 173.51 1uel s VAL 74 N -3.06 1.73 0.41 5.16 0.11 -1.26 -0.75 120.40 122.74 1uel s VAL 74 Ca 0.01 -1.85 -0.23 0.00 -2.93 0.00 0.00 61.98 56.99 1uel s VAL 74 Cb 0.02 -2.22 -0.09 0.00 -1.53 0.00 0.00 36.38 32.56 1uel s VAL 74 CO -0.06 -0.52 1.03 0.42 -3.33 0.00 0.00 175.10 172.64 1uel s THR 75 N 1.21 3.84 -0.56 5.04 -4.23 -0.62 -4.25 115.64 116.08 1uel s THR 75 Ca 0.07 1.34 -0.07 0.00 -1.18 0.00 0.00 61.69 61.84 1uel s THR 75 Cb -0.18 -3.65 0.01 0.00 1.34 0.00 0.00 72.50 70.01 1uel s THR 75 CO -0.13 -0.06 0.47 0.29 -0.54 0.00 0.00 174.62 174.64 1uel n LYS 76 N -0.26 -1.24 -0.45 3.99 5.02 -1.26 -4.89 118.16 119.07 1uel n LYS 76 Ca 0.06 0.69 -0.28 0.00 -2.02 0.00 0.00 58.31 56.75 1uel n LYS 76 Cb 0.51 -1.63 0.24 0.00 -0.02 0.00 0.00 35.03 34.13 1uel n LYS 76 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 1uel n PRO 77 N -1.64 -2.99 0.00 1.97 -0.02 -1.26 -4.90 135.00 126.16 1uel n PRO 77 Ca -0.20 -0.87 0.07 0.00 -2.02 0.00 0.00 63.50 60.48 1uel n PRO 77 Cb 0.53 -1.89 0.37 0.00 -0.02 0.00 0.00 33.50 32.48 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 -4.13 0.32 -4.25 -0.52 5.02 -1.26 -4.72 118.16 108.61 1uel n LYS 78 Ca 0.05 0.07 -0.18 0.00 -2.02 0.00 0.00 58.31 56.24 1uel n LYS 78 Cb 0.55 -1.50 -0.08 0.00 -0.02 0.00 0.00 35.03 33.98 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 -2.25 1.62 0.00 7.82 0.00 -1.26 -4.97 121.76 122.72 1uel s ALA 79 Ca 0.17 -1.95 0.00 0.00 0.00 0.00 0.00 51.96 50.18 1uel s ALA 79 Cb 0.09 1.43 0.00 0.00 0.00 0.00 0.00 23.12 24.64 1uel s ALA 79 CO 0.18 -0.66 0.00 1.33 0.00 0.00 0.00 175.76 176.60 1uel n VAL 80 N -0.55 0.00 -1.03 0.00 0.24 -1.26 -4.96 118.33 110.77 1uel n VAL 80 Ca 0.06 0.00 -0.29 0.00 -2.04 0.00 0.00 64.34 62.07 1uel n VAL 80 Cb 0.63 -0.08 0.18 0.00 -1.47 0.00 0.00 33.84 33.10 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 -1.32 2.58 0.83 -1.34 1.04 -1.26 -5.07 113.70 109.16 1uel s SER 81 Ca 0.00 1.41 -0.11 0.00 0.48 0.00 0.00 55.95 57.73 1uel s SER 81 Cb 0.00 -2.09 0.09 0.00 0.10 0.00 0.00 66.02 64.12 1uel s SER 81 CO 0.00 -3.19 1.09 0.42 0.98 0.00 0.00 173.24 172.55 1uel s THR 82 N -2.84 3.01 1.04 2.02 -4.23 -1.26 -5.05 115.64 108.33 1uel s THR 82 Ca 0.65 0.33 -0.13 0.00 -1.18 0.00 0.00 61.69 61.36 1uel s THR 82 Cb -0.20 -2.81 0.14 0.00 1.34 0.00 0.00 72.50 70.97 1uel s THR 82 CO 0.59 -0.43 0.63 -2.65 -0.54 0.00 0.00 174.62 172.21 1uel n PRO 83 N -3.70 -1.15 -4.30 3.99 -0.02 -1.26 -5.09 135.00 123.48 1uel n PRO 83 Ca 0.08 -0.30 -0.16 0.00 -2.02 0.00 0.00 63.50 61.11 1uel n PRO 83 Cb 0.54 -2.01 -0.10 0.00 -0.02 0.00 0.00 33.50 31.90 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 -2.42 1.66 0.28 3.55 0.00 -1.26 -5.14 121.76 118.43 1uel s ALA 84 Ca 0.62 -1.65 -0.30 0.00 0.00 0.00 0.00 51.96 50.63 1uel s ALA 84 Cb -0.20 0.32 -0.13 0.00 0.00 0.00 0.00 23.12 23.10 1uel s ALA 84 CO 0.64 -0.19 1.29 -2.30 0.00 0.00 0.00 175.76 175.20 1uel n PRO 85 N -0.33 1.91 -0.11 0.00 -0.02 -1.26 -4.93 135.00 130.26 1uel n PRO 85 Ca -0.07 0.68 -0.08 0.00 -2.02 0.00 0.00 63.50 62.00 1uel n PRO 85 Cb 0.63 -2.25 -0.00 0.00 -0.02 0.00 0.00 33.50 31.85 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 3.22 0.45 -1.77 3.55 0.00 -2.04 -3.22 119.26 119.45 1uel h ALA 86 Ca -0.44 -0.02 -0.70 0.00 0.00 0.00 0.00 54.91 53.75 1uel h ALA 86 Cb 1.29 -0.13 -0.17 0.00 0.00 0.00 0.00 17.79 18.78 1uel h ALA 86 CO 0.68 -0.10 1.09 0.99 0.00 0.00 0.00 179.25 181.90 1uel s THR 87 N -6.16 4.76 -0.49 0.00 2.01 -1.26 -4.92 115.64 109.58 1uel s THR 87 Ca -0.13 -1.89 0.15 0.00 0.31 0.00 0.00 61.69 60.13 1uel s THR 87 Cb 0.10 -4.85 0.15 0.00 0.01 0.00 0.00 72.50 67.91 1uel s THR 87 CO 0.72 -1.59 1.46 -0.11 -0.69 0.00 0.00 174.62 174.41 1uel n LEU 88 N 6.45 0.38 0.19 4.42 7.94 -1.22 -2.55 117.00 132.62 1uel n LEU 88 Ca 0.29 0.67 0.18 0.00 -1.11 0.00 0.00 56.01 56.05 1uel n LEU 88 Cb 0.47 -0.70 0.81 0.00 0.53 0.00 0.00 43.42 44.53 1uel n LEU 88 CO 0.56 -0.76 1.16 -0.08 -1.11 0.00 0.00 177.39 177.16 1uel h GLU 89 N 0.00 0.00 0.00 1.96 4.81 -1.91 -1.17 114.58 118.27 1uel h GLU 89 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1uel h GLU 89 Cb 0.04 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.42 1uel h GLU 89 CO 0.00 0.00 0.00 0.72 -0.73 0.00 0.00 179.01 179.00 1uel n HIS 90 N -3.57 0.41 -1.16 0.92 8.25 -1.06 -4.89 115.22 114.12 1uel n HIS 90 Ca 0.03 0.15 -0.32 0.00 -0.26 0.00 0.00 57.72 57.32 1uel n HIS 90 Cb 0.44 -0.74 0.11 0.00 1.12 0.00 0.00 29.99 30.91 1uel n HIS 90 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 1uel s HIS 91 N -3.13 2.20 0.90 4.41 5.04 -0.44 -5.04 115.29 119.22 1uel s HIS 91 Ca 0.07 1.64 -0.11 0.00 -1.54 0.00 0.00 55.06 55.12 1uel s HIS 91 Cb 0.11 -3.22 0.13 0.00 0.04 0.00 0.00 32.58 29.64 1uel s HIS 91 CO 0.37 -2.22 1.10 -1.01 -2.34 0.00 0.00 174.74 170.65 1uel s HIS 92 N -2.63 2.05 -1.66 3.88 3.76 -1.26 -4.96 115.29 114.47 1uel s HIS 92 Ca 0.65 1.52 0.24 0.00 -0.15 0.00 0.00 55.06 57.33 1uel s HIS 92 Cb -0.21 -3.18 1.32 0.00 1.11 0.00 0.00 32.58 31.62 1uel s HIS 92 CO 0.53 -2.52 1.81 0.72 -0.85 0.00 0.00 174.74 174.44 1uel n HIS 93 N -4.01 0.00 -4.31 1.40 -0.00 -1.26 -4.82 115.22 102.22 1uel n HIS 93 Ca 0.09 0.00 -0.20 0.00 -0.00 0.00 0.00 57.72 57.61 1uel n HIS 93 Cb 0.53 -0.17 -0.11 0.00 -0.00 0.00 0.00 29.99 30.25 1uel n HIS 93 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1uel s HIS 94 N -2.34 1.67 -2.00 4.41 2.46 -1.26 -5.33 115.29 112.90 1uel s HIS 94 Ca 0.29 -0.52 0.05 0.00 0.47 0.00 0.00 55.06 55.34 1uel s HIS 94 Cb 0.16 -0.83 0.27 0.00 -0.13 0.00 0.00 32.58 32.06 1uel s HIS 94 CO 0.33 0.28 0.75 0.72 -2.47 0.00 0.00 174.74 174.35