#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 3.78 -0.13 2.12 -0.21 -1.26 -0.88 119.66 123.08 1uel s GLN 2 Ca 0.00 -1.83 -0.29 0.00 0.02 0.00 0.00 55.36 53.26 1uel s GLN 2 Cb 0.00 -5.18 -0.05 0.00 1.00 0.00 0.00 33.01 28.78 1uel s GLN 2 CO 0.00 -1.98 1.76 0.08 -2.12 0.00 0.00 175.29 173.03 1uel s VAL 3 N 3.32 3.47 0.26 1.09 1.01 -0.16 -4.42 120.40 124.97 1uel s VAL 3 Ca 0.42 0.55 -0.29 0.00 0.00 0.00 0.00 61.98 62.66 1uel s VAL 3 Cb -0.01 -3.44 -0.09 0.00 0.00 0.00 0.00 36.38 32.83 1uel s VAL 3 CO -0.04 -0.15 0.97 -0.89 0.00 0.00 0.00 175.10 174.99 1uel s THR 4 N 5.16 3.99 0.14 3.92 2.01 -1.26 -0.89 115.64 128.70 1uel s THR 4 Ca 0.78 1.97 0.09 0.00 0.31 0.00 0.00 61.69 64.84 1uel s THR 4 Cb -0.31 -4.24 -0.04 0.00 0.01 0.00 0.00 72.50 67.92 1uel s THR 4 CO 0.32 0.44 -0.19 -0.76 -0.69 0.00 0.00 174.62 173.74 1uel s LEU 5 N -1.32 2.66 -0.02 4.42 1.43 0.21 -1.01 118.68 125.06 1uel s LEU 5 Ca 0.43 -0.62 0.03 0.00 -1.03 0.00 0.00 54.13 52.93 1uel s LEU 5 Cb -0.26 -1.48 -0.00 0.00 0.03 0.00 0.00 46.19 44.48 1uel s LEU 5 CO 0.33 0.16 -0.09 -0.75 0.23 0.00 0.00 176.35 176.23 1uel s LYS 6 N -2.30 0.82 0.37 1.70 2.20 -0.30 -1.74 119.74 120.50 1uel s LYS 6 Ca 0.19 -0.31 0.07 0.00 -0.36 0.00 0.00 55.97 55.56 1uel s LYS 6 Cb -0.10 -0.79 -0.00 0.00 -1.51 0.00 0.00 37.83 35.43 1uel s LYS 6 CO 0.10 0.16 0.52 0.95 -0.36 0.00 0.00 175.35 176.72 1uel s THR 7 N -0.03 3.62 0.40 3.43 -4.23 -0.04 -1.55 115.64 117.24 1uel s THR 7 Ca 0.01 -0.99 0.29 0.00 -1.18 0.00 0.00 61.69 59.82 1uel s THR 7 Cb -0.06 -3.24 0.31 0.00 1.34 0.00 0.00 72.50 70.85 1uel s THR 7 CO -0.00 -0.09 2.08 -0.07 -0.54 0.00 0.00 174.62 175.99 1uel h LEU 8 N 0.77 0.00 -0.16 4.79 3.38 -1.90 -1.75 115.31 120.44 1uel h LEU 8 Ca -0.43 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.54 1uel h LEU 8 Cb 1.27 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.02 1uel h LEU 8 CO 0.50 0.10 0.00 0.00 0.09 0.00 0.00 178.44 179.13 1uel n GLN 9 N -3.56 1.11 -1.78 1.13 6.02 -1.26 -4.92 117.38 114.13 1uel n GLN 9 Ca -0.02 -0.16 -0.16 0.00 -0.01 0.00 0.00 57.00 56.65 1uel n GLN 9 Cb 0.24 -1.20 -0.05 0.00 1.02 0.00 0.00 30.24 30.25 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 -0.53 -1.17 -2.97 -1.09 6.02 -0.66 -5.03 117.38 111.96 1uel n GLN 10 Ca 0.09 0.96 -0.28 0.00 -0.01 0.00 0.00 57.00 57.75 1uel n GLN 10 Cb 0.08 -5.21 -0.02 0.00 1.02 0.00 0.00 30.24 26.11 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 -3.89 3.64 0.01 -1.09 -0.21 -1.26 -4.84 119.66 112.02 1uel s GLN 11 Ca 0.00 0.19 0.02 0.00 0.02 0.00 0.00 55.36 55.59 1uel s GLN 11 Cb 0.00 -2.48 -0.01 0.00 1.00 0.00 0.00 33.01 31.52 1uel s GLN 11 CO 0.00 0.00 -0.07 0.95 -2.12 0.00 0.00 175.29 174.05 1uel s THR 12 N -2.39 0.54 0.33 -0.19 -4.23 -1.26 -0.86 115.64 107.58 1uel s THR 12 Ca 0.47 -0.59 -0.01 0.00 -1.18 0.00 0.00 61.69 60.38 1uel s THR 12 Cb -0.10 -0.51 -0.01 0.00 1.34 0.00 0.00 72.50 73.22 1uel s THR 12 CO 0.35 -0.05 0.42 -0.36 -0.54 0.00 0.00 174.62 174.44 1uel s PHE 13 N -0.61 1.20 0.07 3.99 0.08 -0.71 -5.01 117.98 116.99 1uel s PHE 13 Ca -0.02 -1.36 0.03 0.00 0.12 0.00 0.00 56.93 55.70 1uel s PHE 13 Cb -0.05 -0.23 -0.03 0.00 -0.57 0.00 0.00 43.02 42.14 1uel s PHE 13 CO 0.00 -1.06 -0.10 -1.59 -0.10 0.00 0.00 175.22 172.37 1uel s LYS 14 N -3.20 0.72 -0.19 0.44 -2.85 -1.26 -0.62 119.74 112.78 1uel s LYS 14 Ca 0.33 -0.95 -0.03 0.00 -1.00 0.00 0.00 55.97 54.32 1uel s LYS 14 Cb 0.00 -0.52 0.06 0.00 -2.06 0.00 0.00 37.83 35.31 1uel s LYS 14 CO 0.21 0.10 0.03 0.42 0.10 0.00 0.00 175.35 176.21 1uel s ILE 15 N -1.72 0.57 -0.47 3.79 -1.09 -0.07 -4.96 121.20 117.26 1uel s ILE 15 Ca -0.03 -0.56 -0.28 0.00 -2.23 0.00 0.00 60.65 57.55 1uel s ILE 15 Cb -0.07 -1.05 0.00 0.00 -1.58 0.00 0.00 42.46 39.76 1uel s ILE 15 CO 0.01 -0.18 1.53 -0.62 -1.23 0.00 0.00 174.94 174.45 1uel s ASP 16 N 1.84 6.08 0.14 3.58 2.15 -1.26 -0.98 116.67 128.21 1uel s ASP 16 Ca -0.01 0.69 0.09 0.00 0.43 0.00 0.00 52.55 53.74 1uel s ASP 16 Cb -0.17 -2.54 -0.04 0.00 -0.30 0.00 0.00 42.92 39.87 1uel s ASP 16 CO -0.08 -1.67 -0.20 -0.51 -0.17 0.00 0.00 175.17 172.54 1uel s ILE 17 N 6.28 1.83 -0.29 4.11 1.10 -0.06 -4.84 121.20 129.34 1uel s ILE 17 Ca 0.62 -1.76 -0.29 0.00 -0.51 0.00 0.00 60.65 58.72 1uel s ILE 17 Cb -0.14 -1.75 -0.00 0.00 0.15 0.00 0.00 42.46 40.72 1uel s ILE 17 CO 0.29 -0.17 1.36 -1.81 -2.11 0.00 0.00 174.94 172.50 1uel s ASP 18 N -2.31 6.61 0.50 4.50 1.01 -1.26 -0.64 116.67 125.07 1uel s ASP 18 Ca 0.12 1.25 0.29 0.00 0.71 0.00 0.00 52.55 54.93 1uel s ASP 18 Cb -0.08 -2.54 1.18 0.00 1.01 0.00 0.00 42.92 42.49 1uel s ASP 18 CO 0.06 -1.13 1.92 1.55 0.21 0.00 0.00 175.17 177.78 1uel h PRO 19 N 9.59 0.00 0.00 8.23 0.13 -1.98 -1.58 132.00 146.39 1uel h PRO 19 Ca -0.27 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.84 1uel h PRO 19 Cb 1.11 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.23 1uel h PRO 19 CO 1.03 0.10 -0.10 0.93 -0.23 0.00 0.00 178.00 179.73 1uel h GLU 20 N 0.00 0.00 0.00 0.86 3.07 -1.99 -3.25 114.58 113.26 1uel h GLU 20 Ca -0.00 0.00 -0.35 0.00 -0.50 0.00 0.00 59.36 58.51 1uel h GLU 20 Cb 0.60 0.00 0.13 0.00 -0.84 0.00 0.00 28.75 28.65 1uel h GLU 20 CO 0.01 0.10 0.31 0.39 -1.40 0.00 0.00 179.01 178.42 1uel n GLU 21 N -3.33 -0.90 -2.86 2.33 -0.58 -0.60 -4.83 120.64 109.87 1uel n GLU 21 Ca -0.01 -1.74 -0.20 0.00 -0.42 0.00 0.00 57.16 54.80 1uel n GLU 21 Cb 0.30 -1.03 0.05 0.00 -0.57 0.00 0.00 31.44 30.18 1uel n GLU 21 CO 0.00 0.00 0.00 0.95 -0.48 0.00 0.00 177.13 177.60 1uel s THR 22 N -3.23 2.54 0.27 2.62 -4.23 -1.26 -2.12 115.64 110.23 1uel s THR 22 Ca 0.60 -0.86 -0.04 0.00 -1.18 0.00 0.00 61.69 60.21 1uel s THR 22 Cb -0.02 -2.68 0.26 0.00 1.34 0.00 0.00 72.50 71.40 1uel s THR 22 CO 0.42 0.00 1.93 0.58 -0.54 0.00 0.00 174.62 177.01 1uel h VAL 23 N 0.19 1.20 -0.84 2.29 2.07 -1.40 -1.41 116.25 118.35 1uel h VAL 23 Ca -0.37 -0.43 0.03 0.00 0.82 0.00 0.00 66.70 66.75 1uel h VAL 23 Cb 1.28 -0.15 -0.05 0.00 -1.52 0.00 0.00 31.29 30.85 1uel h VAL 23 CO 0.45 0.23 0.56 0.50 0.02 0.00 0.00 177.57 179.32 1uel h LYS 24 N 1.25 1.04 -0.58 1.57 3.64 -1.35 -0.60 116.57 121.54 1uel h LYS 24 Ca 0.36 -0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.61 1uel h LYS 24 Cb -0.07 -0.24 -0.02 0.00 -0.41 0.00 0.00 32.23 31.49 1uel h LYS 24 CO -0.10 0.69 0.09 0.00 -2.27 0.00 0.00 179.45 177.87 1uel h ALA 25 N 1.50 0.77 -0.04 5.00 0.00 -1.64 -0.16 119.26 124.68 1uel h ALA 25 Ca 0.33 -0.25 0.03 0.00 0.00 0.00 0.00 54.91 55.02 1uel h ALA 25 Cb -0.02 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.51 1uel h ALA 25 CO -0.09 0.52 -0.21 1.25 0.00 0.00 0.00 179.25 180.72 1uel h LEU 26 N 0.86 -0.63 -0.97 0.00 5.85 -0.81 -1.48 115.31 118.13 1uel h LEU 26 Ca 0.18 0.09 0.14 0.00 0.84 0.00 0.00 57.88 59.13 1uel h LEU 26 Cb 0.42 0.27 -0.09 0.00 0.37 0.00 0.00 40.66 41.63 1uel h LEU 26 CO 0.01 -0.27 0.59 0.11 -0.34 0.00 0.00 178.44 178.54 1uel h LYS 27 N -0.31 0.86 -0.32 1.25 1.57 -1.00 -0.37 116.57 118.24 1uel h LYS 27 Ca 0.07 -0.05 0.06 0.00 -1.87 0.00 0.00 60.65 58.86 1uel h LYS 27 Cb 0.41 -0.19 -0.06 0.00 0.08 0.00 0.00 32.23 32.47 1uel h LYS 27 CO -0.22 0.57 -0.05 1.49 -0.57 0.00 0.00 179.45 180.67 1uel h GLU 28 N 0.88 0.04 -0.27 3.15 4.57 -0.54 -0.02 114.58 122.39 1uel h GLU 28 Ca 0.50 -0.00 -0.14 0.00 -1.18 0.00 0.00 59.36 58.54 1uel h GLU 28 Cb 0.58 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 29.16 1uel h GLU 28 CO -0.30 0.03 -0.41 -0.22 -1.18 0.00 0.00 179.01 176.92 1uel h LYS 29 N 0.04 0.65 0.13 1.92 1.63 -0.31 -0.14 116.57 120.49 1uel h LYS 29 Ca 0.16 -0.34 -0.01 0.00 -0.85 0.00 0.00 60.65 59.61 1uel h LYS 29 Cb 0.23 0.01 0.00 0.00 -0.60 0.00 0.00 32.23 31.87 1uel h LYS 29 CO -0.30 0.95 -0.06 0.82 -3.45 0.00 0.00 179.45 177.40 1uel h ILE 30 N 0.53 0.91 -0.61 2.00 2.04 -1.00 -1.51 117.51 119.88 1uel h ILE 30 Ca 0.04 -0.15 0.05 0.00 1.00 0.00 0.00 64.86 65.80 1uel h ILE 30 Cb 0.94 1.01 -0.05 0.00 -0.74 0.00 0.00 36.82 37.98 1uel h ILE 30 CO 0.09 0.04 0.34 -0.08 0.00 0.00 0.00 178.15 178.53 1uel h GLU 31 N -0.24 0.62 -0.11 2.37 4.22 -0.81 0.21 114.58 120.83 1uel h GLU 31 Ca -0.02 -0.04 0.02 0.00 0.08 0.00 0.00 59.36 59.41 1uel h GLU 31 Cb 0.19 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.28 1uel h GLU 31 CO 0.03 0.41 -0.04 1.03 -2.18 0.00 0.00 179.01 178.26 1uel h SER 32 N 0.64 -0.14 0.22 1.04 0.87 -0.97 -0.72 113.55 114.50 1uel h SER 32 Ca 0.26 0.04 -0.01 0.00 -1.23 0.00 0.00 61.79 60.85 1uel h SER 32 Cb 0.13 0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.18 1uel h SER 32 CO -0.16 -0.05 -0.11 -0.08 -0.53 0.00 0.00 176.83 175.90 1uel h GLU 33 N -0.02 -0.29 0.00 2.24 4.57 -0.98 -3.36 114.58 116.74 1uel h GLU 33 Ca 0.06 0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.26 1uel h GLU 33 Cb 0.11 0.07 0.00 0.00 -0.16 0.00 0.00 28.75 28.76 1uel h GLU 33 CO -0.13 0.09 -0.45 0.87 -1.18 0.00 0.00 179.01 178.22 1uel h LYS 34 N -0.79 0.00 0.00 1.92 1.79 -1.04 -3.50 116.57 114.95 1uel h LYS 34 Ca -0.03 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.44 1uel h LYS 34 Cb 0.51 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.16 1uel h LYS 34 CO 0.05 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.83 1uel n GLY 35 N 1.18 0.02 0.26 3.86 0.00 -0.28 -4.54 105.19 105.69 1uel n GLY 35 Ca 0.03 -1.52 0.06 0.00 0.00 0.00 0.00 46.02 44.58 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 0.15 -0.37 1.61 1.57 -1.80 -1.40 116.57 116.33 1uel h LYS 36 Ca 0.00 -0.02 -0.07 0.00 -1.87 0.00 0.00 60.65 58.69 1uel h LYS 36 Cb 0.00 -0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.26 1uel h LYS 36 CO 0.00 0.17 -0.08 -0.44 -0.57 0.00 0.00 179.45 178.53 1uel h ASP 37 N 0.15 0.60 0.00 0.86 3.32 -1.93 -2.94 116.42 116.49 1uel h ASP 37 Ca 0.04 -0.16 -0.17 0.00 0.02 0.00 0.00 57.03 56.76 1uel h ASP 37 Cb 0.12 -0.16 -0.02 0.00 0.22 0.00 0.00 39.33 39.48 1uel h ASP 37 CO 0.00 0.73 -0.92 0.00 -1.72 0.00 0.00 179.24 177.33 1uel h ALA 38 N 1.33 0.19 -2.31 3.45 0.00 -1.70 -3.45 119.26 116.78 1uel h ALA 38 Ca 0.11 -1.02 -0.58 0.00 0.00 0.00 0.00 54.91 53.41 1uel h ALA 38 Cb 0.49 0.54 -0.39 0.00 0.00 0.00 0.00 17.79 18.44 1uel h ALA 38 CO 0.03 0.52 -0.98 1.19 0.00 0.00 0.00 179.25 180.00 1uel n PHE 39 N -4.48 -0.50 -2.34 0.00 3.72 -0.57 -4.97 117.46 108.33 1uel n PHE 39 Ca -0.26 -3.43 -0.36 0.00 -0.05 0.00 0.00 57.45 53.35 1uel n PHE 39 Cb 0.63 0.06 -0.01 0.00 -0.94 0.00 0.00 39.48 39.22 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 -0.36 3.65 0.20 -1.08 0.04 -1.11 -3.96 135.00 132.38 1uel s PRO 40 Ca 0.33 1.61 -0.10 0.00 0.04 0.00 0.00 61.00 62.88 1uel s PRO 40 Cb 0.07 -2.20 0.24 0.00 0.04 0.00 0.00 34.50 32.65 1uel s PRO 40 CO -0.17 -0.61 1.78 0.28 0.04 0.00 0.00 177.00 178.32 1uel h VAL 41 N 1.58 0.89 -0.43 -0.36 2.07 -1.91 0.12 116.25 118.20 1uel h VAL 41 Ca -0.50 -0.18 -0.12 0.00 0.82 0.00 0.00 66.70 66.72 1uel h VAL 41 Cb 1.24 0.30 -0.01 0.00 -1.52 0.00 0.00 31.29 31.31 1uel h VAL 41 CO 0.59 0.10 -0.21 0.00 0.02 0.00 0.00 177.57 178.07 1uel h ALA 42 N 1.36 0.60 -0.22 1.67 0.00 -1.97 -3.26 119.26 117.44 1uel h ALA 42 Ca 0.29 -0.38 -0.20 0.00 0.00 0.00 0.00 54.91 54.62 1uel h ALA 42 Cb 0.26 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1uel h ALA 42 CO -0.23 0.57 -0.64 0.78 0.00 0.00 0.00 179.25 179.74 1uel h GLY 43 N 0.72 0.88 -4.10 0.00 0.00 -1.79 -3.45 103.07 95.33 1uel h GLY 43 Ca 0.10 -1.11 -0.58 0.00 0.00 0.00 0.00 47.33 45.74 1uel h GLY 43 CO 0.06 0.99 0.30 -1.06 0.00 0.00 0.00 176.54 176.83 1uel n GLN 44 N -3.97 1.67 -4.20 4.80 6.02 -0.00 -1.13 117.38 120.57 1uel n GLN 44 Ca -0.05 0.59 -0.18 0.00 -0.01 0.00 0.00 57.00 57.34 1uel n GLN 44 Cb 0.67 -2.12 -0.12 0.00 1.02 0.00 0.00 30.24 29.70 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 -1.86 0.91 -0.16 -1.09 -0.14 0.13 -4.90 119.74 112.63 1uel s LYS 45 Ca 0.59 -1.07 -0.01 0.00 -1.36 0.00 0.00 55.97 54.12 1uel s LYS 45 Cb -0.60 -0.87 0.04 0.00 -1.68 0.00 0.00 37.83 34.72 1uel s LYS 45 CO 0.60 0.18 -0.03 -0.51 -0.76 0.00 0.00 175.35 174.83 1uel s LEU 46 N -2.02 1.47 -0.11 3.17 2.01 -1.26 -2.13 118.68 119.81 1uel s LEU 46 Ca 0.02 -0.65 0.01 0.00 0.01 0.00 0.00 54.13 53.53 1uel s LEU 46 Cb -0.08 -0.82 0.02 0.00 0.01 0.00 0.00 46.19 45.32 1uel s LEU 46 CO 0.02 -0.21 -0.13 -0.63 1.01 0.00 0.00 176.35 176.41 1uel s ILE 47 N 1.70 1.36 0.05 -0.59 1.09 -0.51 -0.66 121.20 123.63 1uel s ILE 47 Ca 0.01 -0.55 0.04 0.00 -1.10 0.00 0.00 60.65 59.04 1uel s ILE 47 Cb -0.15 -1.27 -0.02 0.00 -1.06 0.00 0.00 42.46 39.95 1uel s ILE 47 CO -0.07 0.42 -0.12 -0.47 -0.10 0.00 0.00 174.94 174.59 1uel s TYR 48 N 1.12 1.06 -1.02 3.97 5.04 -0.35 -1.40 117.35 125.76 1uel s TYR 48 Ca -0.05 -0.39 0.00 0.00 -2.44 0.00 0.00 57.07 54.19 1uel s TYR 48 Cb -0.14 -0.62 0.00 0.00 0.35 0.00 0.00 41.96 41.55 1uel s TYR 48 CO -0.03 0.01 0.00 0.00 -1.34 0.00 0.00 175.55 174.20 1uel n ALA 49 N 1.71 -0.69 -0.96 3.97 0.00 -1.26 -0.92 120.51 122.36 1uel n ALA 49 Ca -0.20 0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.35 1uel n ALA 49 Cb 0.55 -1.40 0.00 0.00 0.00 0.00 0.00 19.45 18.60 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 -0.69 0.49 3.02 0.00 0.00 -1.26 -5.06 105.19 101.68 1uel n GLY 50 Ca -0.13 -0.31 -0.18 0.00 0.00 0.00 0.00 46.02 45.40 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 -0.59 0.67 0.07 1.61 1.02 -0.10 -5.14 119.74 117.28 1uel s LYS 51 Ca 0.00 -0.33 -0.31 0.00 0.02 0.00 0.00 55.97 55.36 1uel s LYS 51 Cb 0.00 -0.64 -0.07 0.00 -0.52 0.00 0.00 37.83 36.60 1uel s LYS 51 CO 0.00 0.17 1.37 0.42 -0.92 0.00 0.00 175.35 176.39 1uel s ILE 52 N -0.26 3.56 0.25 2.17 1.01 -1.26 -1.21 121.20 125.45 1uel s ILE 52 Ca 0.03 1.07 -0.30 0.00 0.00 0.00 0.00 60.65 61.45 1uel s ILE 52 Cb -0.04 -3.69 -0.09 0.00 0.01 0.00 0.00 42.46 38.66 1uel s ILE 52 CO -0.00 0.05 1.19 -0.76 0.00 0.00 0.00 174.94 175.42 1uel s LEU 53 N 1.56 4.48 -0.06 2.97 1.43 0.16 -4.95 118.68 124.27 1uel s LEU 53 Ca 0.63 2.34 -0.30 0.00 -1.03 0.00 0.00 54.13 55.78 1uel s LEU 53 Cb -0.34 -3.62 -0.04 0.00 0.03 0.00 0.00 46.19 42.22 1uel s LEU 53 CO 0.29 -0.33 1.33 0.21 0.23 0.00 0.00 176.35 178.08 1uel s ASN 54 N -0.32 6.91 0.27 2.29 2.47 -1.26 -4.80 114.94 120.50 1uel s ASN 54 Ca 0.49 1.93 0.00 0.00 0.42 0.00 0.00 52.86 55.71 1uel s ASN 54 Cb -0.34 -2.55 0.55 0.00 -1.45 0.00 0.00 41.25 37.46 1uel s ASN 54 CO 0.41 -0.71 1.80 -2.24 -3.72 0.00 0.00 177.10 172.64 1uel h ASP 55 N 7.98 0.74 0.72 -4.21 2.03 -1.95 -2.08 116.42 119.65 1uel h ASP 55 Ca -0.34 0.07 0.00 0.00 -0.73 0.00 0.00 57.03 56.03 1uel h ASP 55 Cb 1.15 -0.07 0.00 0.00 -0.83 0.00 0.00 39.33 39.59 1uel h ASP 55 CO 0.92 0.35 -0.27 -0.67 -1.03 0.00 0.00 179.24 178.54 1uel n ASP 56 N -4.74 0.27 -4.83 4.15 2.03 -1.26 -1.00 116.55 111.17 1uel n ASP 56 Ca 0.18 0.08 -0.34 0.00 0.52 0.00 0.00 54.79 55.23 1uel n ASP 56 Cb 0.40 -0.09 -0.06 0.00 -0.72 0.00 0.00 41.12 40.65 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 -2.99 4.60 0.65 5.18 2.01 -0.78 -4.89 115.64 119.40 1uel s THR 57 Ca 0.13 1.15 -0.14 0.00 0.31 0.00 0.00 61.69 63.14 1uel s THR 57 Cb 0.18 -3.72 -0.01 0.00 0.01 0.00 0.00 72.50 68.96 1uel s THR 57 CO 0.62 -0.03 1.06 0.00 -0.69 0.00 0.00 174.62 175.59 1uel s ALA 58 N -1.80 2.67 0.25 7.40 0.00 -1.26 -2.02 121.76 127.00 1uel s ALA 58 Ca 0.50 0.29 -0.02 0.00 0.00 0.00 0.00 51.96 52.73 1uel s ALA 58 Cb -0.13 -3.22 0.31 0.00 0.00 0.00 0.00 23.12 20.08 1uel s ALA 58 CO 0.19 -1.05 1.73 -0.07 0.00 0.00 0.00 175.76 176.56 1uel h LEU 59 N -0.10 0.74 -2.17 0.00 3.38 -1.50 -2.96 115.31 112.70 1uel h LEU 59 Ca -0.46 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.31 1uel h LEU 59 Cb 1.22 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.77 1uel h LEU 59 CO 0.56 0.85 0.00 0.11 0.09 0.00 0.00 178.44 180.06 1uel h LYS 60 N 0.70 0.00 0.00 1.13 1.57 -1.84 -2.36 116.57 115.77 1uel h LYS 60 Ca 0.13 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1uel h LYS 60 Cb 0.53 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.84 1uel h LYS 60 CO 0.03 0.00 0.00 0.93 -0.57 0.00 0.00 179.45 179.84 1uel h GLU 61 N 0.00 0.00 -0.05 3.15 4.39 -1.88 -2.88 114.58 117.32 1uel h GLU 61 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1uel h GLU 61 Cb 0.23 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.88 1uel h GLU 61 CO 0.00 0.00 0.00 0.66 -1.16 0.00 0.00 179.01 178.51 1uel n TYR 62 N -2.90 0.05 -3.63 4.33 4.01 -0.89 -5.02 117.16 113.11 1uel n TYR 62 Ca -0.01 -0.08 -0.27 0.00 -0.16 0.00 0.00 57.90 57.39 1uel n TYR 62 Cb 0.19 -0.01 -0.02 0.00 -0.31 0.00 0.00 39.34 39.20 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 0.42 -3.10 -1.71 -0.72 5.02 -1.09 -4.92 118.16 112.06 1uel n LYS 63 Ca 0.05 0.39 -0.43 0.00 -2.02 0.00 0.00 58.31 56.30 1uel n LYS 63 Cb 0.23 -5.08 -0.02 0.00 -0.02 0.00 0.00 35.03 30.14 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 -3.97 1.25 -4.35 -0.18 5.41 -1.26 -5.02 119.36 111.25 1uel n ILE 64 Ca 0.02 -0.31 -0.25 0.00 1.00 0.00 0.00 62.75 63.21 1uel n ILE 64 Cb 0.52 -1.70 -0.09 0.00 -0.71 0.00 0.00 39.64 37.66 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 0.21 4.10 0.40 4.38 2.15 -1.26 -4.99 116.67 121.66 1uel s ASP 65 Ca 0.63 -0.75 0.22 0.00 0.43 0.00 0.00 52.55 53.08 1uel s ASP 65 Cb -0.57 -0.61 0.63 0.00 -0.30 0.00 0.00 42.92 42.07 1uel s ASP 65 CO 0.53 0.05 1.70 -0.33 -0.17 0.00 0.00 175.17 176.95 1uel h GLU 66 N 2.42 0.00 0.09 4.34 5.08 -1.96 -3.29 114.58 121.26 1uel h GLU 66 Ca -0.44 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 57.61 1uel h GLU 66 Cb 1.23 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.47 1uel h GLU 66 CO 0.57 0.28 -1.60 0.87 -1.00 0.00 0.00 179.01 178.13 1uel h LYS 67 N 0.00 0.19 -7.66 2.33 1.79 -1.97 -3.41 116.57 107.83 1uel h LYS 67 Ca -0.00 -0.32 -0.45 0.00 -2.18 0.00 0.00 60.65 57.70 1uel h LYS 67 Cb 0.95 0.12 0.14 0.00 -1.58 0.00 0.00 32.23 31.86 1uel h LYS 67 CO 0.04 1.00 0.37 -0.80 -1.08 0.00 0.00 179.45 178.97 1uel s ASN 68 N -6.80 3.35 0.13 0.86 0.01 -1.24 -5.04 114.94 106.22 1uel s ASN 68 Ca -0.09 0.58 0.08 0.00 -0.71 0.00 0.00 52.86 52.72 1uel s ASN 68 Cb 0.07 -0.88 -0.04 0.00 0.41 0.00 0.00 41.25 40.82 1uel s ASN 68 CO 0.83 -2.61 -0.19 0.72 -1.51 0.00 0.00 177.10 174.34 1uel s PHE 69 N -3.59 1.78 0.29 2.20 -0.12 -1.26 -4.21 117.98 113.06 1uel s PHE 69 Ca 0.68 -0.44 0.06 0.00 -0.05 0.00 0.00 56.93 57.18 1uel s PHE 69 Cb -0.09 -0.94 -0.02 0.00 -0.63 0.00 0.00 43.02 41.34 1uel s PHE 69 CO 0.52 0.25 0.37 0.54 -0.05 0.00 0.00 175.22 176.85 1uel s VAL 70 N -1.57 4.51 -0.19 -2.49 0.11 -0.18 -4.94 120.40 115.65 1uel s VAL 70 Ca 0.10 -1.10 -0.07 0.00 -2.93 0.00 0.00 61.98 57.99 1uel s VAL 70 Cb -0.08 -3.55 -0.04 0.00 -1.53 0.00 0.00 36.38 31.18 1uel s VAL 70 CO 0.05 -0.25 0.04 -0.69 -3.33 0.00 0.00 175.10 170.92 1uel s VAL 71 N -2.11 4.54 -0.12 2.04 1.01 -0.50 -1.15 120.40 124.11 1uel s VAL 71 Ca 0.39 -0.12 -0.03 0.00 0.00 0.00 0.00 61.98 62.22 1uel s VAL 71 Cb -0.09 -3.05 -0.03 0.00 0.00 0.00 0.00 36.38 33.21 1uel s VAL 71 CO 0.29 0.45 -0.01 0.54 0.00 0.00 0.00 175.10 176.36 1uel s VAL 72 N 0.57 4.14 0.21 2.92 0.11 -0.60 -1.43 120.40 126.33 1uel s VAL 72 Ca 0.02 -0.29 0.00 0.00 -2.93 0.00 0.00 61.98 58.78 1uel s VAL 72 Cb -0.13 -2.78 -0.04 0.00 -1.53 0.00 0.00 36.38 31.89 1uel s VAL 72 CO 0.02 0.54 0.10 0.00 -3.33 0.00 0.00 175.10 172.43 1uel s MET 73 N -0.25 1.24 -0.16 1.54 0.23 -0.91 -3.93 119.30 117.07 1uel s MET 73 Ca 0.05 -1.65 -0.02 0.00 -1.03 0.00 0.00 55.69 53.04 1uel s MET 73 Cb -0.12 0.02 0.05 0.00 -1.53 0.00 0.00 34.83 33.24 1uel s MET 73 CO 0.02 -0.32 0.01 0.54 -2.03 0.00 0.00 175.02 173.25 1uel s VAL 74 N -3.95 0.57 0.74 5.16 0.11 -1.26 -0.69 120.40 121.08 1uel s VAL 74 Ca 0.35 -0.39 -0.11 0.00 -2.93 0.00 0.00 61.98 58.91 1uel s VAL 74 Cb 0.07 -0.93 0.04 0.00 -1.53 0.00 0.00 36.38 34.03 1uel s VAL 74 CO 0.11 -0.04 1.08 0.42 -3.33 0.00 0.00 175.10 173.34 1uel s THR 75 N 1.86 3.62 0.05 5.04 -4.23 -0.29 -4.94 115.64 116.75 1uel s THR 75 Ca 0.01 0.53 -0.30 0.00 -1.18 0.00 0.00 61.69 60.74 1uel s THR 75 Cb -0.16 -3.17 -0.08 0.00 1.34 0.00 0.00 72.50 70.43 1uel s THR 75 CO -0.07 -0.69 1.70 -0.54 -0.54 0.00 0.00 174.62 174.48 1uel s LYS 76 N -5.00 4.18 1.03 3.99 1.02 -1.26 -4.81 119.74 118.89 1uel s LYS 76 Ca 0.60 2.36 -0.15 0.00 0.02 0.00 0.00 55.97 58.80 1uel s LYS 76 Cb -0.15 -3.72 0.10 0.00 -0.52 0.00 0.00 37.83 33.54 1uel s LYS 76 CO 0.55 -0.78 0.39 -2.30 -0.92 0.00 0.00 175.35 172.29 1uel n PRO 77 N 6.04 -1.03 -0.04 -1.68 -0.02 -1.26 -4.94 135.00 132.07 1uel n PRO 77 Ca 0.17 -0.27 0.09 0.00 -2.02 0.00 0.00 63.50 61.47 1uel n PRO 77 Cb 0.41 -1.88 0.43 0.00 -0.02 0.00 0.00 33.50 32.44 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 -2.42 1.34 -4.39 -0.52 5.02 -1.26 -4.91 118.16 111.02 1uel n LYS 78 Ca 0.05 -0.51 -0.19 0.00 -2.02 0.00 0.00 58.31 55.63 1uel n LYS 78 Cb 0.57 -1.32 -0.10 0.00 -0.02 0.00 0.00 35.03 34.16 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 -1.89 2.09 -2.00 7.82 0.00 -1.26 -5.06 121.76 121.46 1uel s ALA 79 Ca 0.28 -1.91 0.17 0.00 0.00 0.00 0.00 51.96 50.50 1uel s ALA 79 Cb 0.14 0.57 1.01 0.00 0.00 0.00 0.00 23.12 24.84 1uel s ALA 79 CO 0.22 -0.27 1.44 1.33 0.00 0.00 0.00 175.76 178.48 1uel n VAL 80 N -0.55 0.00 0.30 0.00 0.24 -1.26 -4.27 118.33 112.78 1uel n VAL 80 Ca -0.03 0.00 0.04 0.00 -2.04 0.00 0.00 64.34 62.30 1uel n VAL 80 Cb 0.65 -0.59 0.17 0.00 -1.47 0.00 0.00 33.84 32.59 1uel n VAL 80 CO 0.00 0.00 0.00 -1.20 -2.14 0.00 0.00 176.83 173.49 1uel n SER 81 N -0.91 0.00 -4.69 -1.34 7.64 -1.26 -4.80 113.62 108.25 1uel n SER 81 Ca 0.13 0.33 -0.30 0.00 1.01 0.00 0.00 58.87 60.04 1uel n SER 81 Cb 0.06 -0.39 0.15 0.00 -1.01 0.00 0.00 64.21 63.02 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 -2.77 2.60 0.91 0.44 -4.23 -1.26 -5.04 115.64 106.28 1uel s THR 82 Ca 0.05 0.19 -0.12 0.00 -1.18 0.00 0.00 61.69 60.64 1uel s THR 82 Cb 0.05 -2.52 0.09 0.00 1.34 0.00 0.00 72.50 71.46 1uel s THR 82 CO 0.12 -0.25 0.86 -2.65 -0.54 0.00 0.00 174.62 172.15 1uel n PRO 83 N -4.01 -0.30 -1.51 3.99 -0.02 -1.26 -5.00 135.00 126.89 1uel n PRO 83 Ca 0.08 -0.03 -0.33 0.00 -2.02 0.00 0.00 63.50 61.20 1uel n PRO 83 Cb 0.54 -2.17 0.08 0.00 -0.02 0.00 0.00 33.50 31.92 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 -2.46 2.24 1.19 3.55 0.00 -1.26 -5.04 121.76 119.99 1uel s ALA 84 Ca 0.64 0.63 -0.14 0.00 0.00 0.00 0.00 51.96 53.09 1uel s ALA 84 Cb -0.24 -3.38 0.27 0.00 0.00 0.00 0.00 23.12 19.77 1uel s ALA 84 CO 0.61 -1.65 0.78 -2.30 0.00 0.00 0.00 175.76 173.19 1uel n PRO 85 N -2.79 -2.51 0.00 0.00 -0.02 -1.26 -4.89 135.00 123.53 1uel n PRO 85 Ca 0.11 -0.71 0.00 0.00 -2.02 0.00 0.00 63.50 60.89 1uel n PRO 85 Cb 0.51 -2.04 0.00 0.00 -0.02 0.00 0.00 33.50 31.95 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 -4.96 2.00 0.00 3.55 0.00 -1.26 -4.87 120.51 114.98 1uel n ALA 86 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.46 1uel n ALA 86 Cb 0.56 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 19.01 1uel n ALA 86 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1uel n THR 87 N 0.61 0.00 0.00 0.00 -2.24 -1.26 -4.81 114.28 106.58 1uel n THR 87 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1uel n THR 87 Cb 0.24 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.47 1uel n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 1uel n LEU 88 N 0.00 0.00 0.16 3.22 7.94 -1.26 -4.69 117.00 122.36 1uel n LEU 88 Ca 0.00 0.00 0.11 0.00 -1.11 0.00 0.00 56.01 55.01 1uel n LEU 88 Cb 0.00 0.00 0.57 0.00 0.53 0.00 0.00 43.42 44.52 1uel n LEU 88 CO 0.00 0.00 0.83 -0.62 -1.11 0.00 0.00 177.39 176.49 1uel n GLU 89 N 0.00 0.14 0.33 1.96 1.02 -1.26 -1.55 120.64 121.29 1uel n GLU 89 Ca 0.00 0.61 0.22 0.00 -0.02 0.00 0.00 57.16 57.98 1uel n GLU 89 Cb 0.00 -1.95 1.18 0.00 -0.02 0.00 0.00 31.44 30.65 1uel n GLU 89 CO 0.00 0.00 0.00 1.12 1.18 0.00 0.00 177.13 179.43 1uel h HIS 90 N 0.00 0.00 -0.34 -0.32 2.07 -1.93 -3.35 115.15 111.29 1uel h HIS 90 Ca 0.00 0.00 -0.48 0.00 -2.85 0.00 0.00 60.37 57.04 1uel h HIS 90 Cb 0.04 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.01 1uel h HIS 90 CO 0.00 0.00 1.64 1.58 -3.07 0.00 0.00 177.93 178.08 1uel n HIS 91 N -3.10 2.66 0.63 6.12 -0.00 -0.59 -4.79 115.22 116.16 1uel n HIS 91 Ca -0.03 -1.75 0.09 0.00 -0.00 0.00 0.00 57.72 56.03 1uel n HIS 91 Cb 0.09 -2.33 0.40 0.00 -0.00 0.00 0.00 29.99 28.15 1uel n HIS 91 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 1uel n HIS 92 N 11.36 0.02 -1.14 1.57 1.44 -1.26 -4.81 115.22 122.40 1uel n HIS 92 Ca 0.47 0.01 -0.30 0.00 -2.01 0.00 0.00 57.72 55.88 1uel n HIS 92 Cb 0.44 -0.51 0.12 0.00 0.12 0.00 0.00 29.99 30.16 1uel n HIS 92 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 1uel s HIS 93 N -3.01 2.32 -0.15 -1.40 5.65 -1.26 -4.97 115.29 112.47 1uel s HIS 93 Ca 0.09 1.46 -0.32 0.00 0.25 0.00 0.00 55.06 56.54 1uel s HIS 93 Cb 0.12 -3.13 -0.10 0.00 -1.18 0.00 0.00 32.58 28.30 1uel s HIS 93 CO 0.34 -2.22 2.04 0.72 -0.65 0.00 0.00 174.74 174.97 1uel n HIS 94 N -3.80 2.13 0.35 3.88 -0.00 -1.26 -5.18 115.22 111.34 1uel n HIS 94 Ca 0.08 -0.03 0.03 0.00 -0.00 0.00 0.00 57.72 57.80 1uel n HIS 94 Cb 0.54 -2.67 0.17 0.00 -0.00 0.00 0.00 29.99 28.02 1uel n HIS 94 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06