#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 3.27 -1.76 2.12 6.02 -1.26 -1.50 117.38 124.27 1uel n GLN 2 Ca 0.00 -3.36 -0.42 0.00 -0.01 0.00 0.00 57.00 53.20 1uel n GLN 2 Cb 0.00 -3.19 -0.03 0.00 1.02 0.00 0.00 30.24 28.04 1uel n GLN 2 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 1uel s VAL 3 N 2.38 3.18 0.26 5.09 1.01 -0.37 -4.47 120.40 127.48 1uel s VAL 3 Ca 0.46 0.21 -0.29 0.00 0.00 0.00 0.00 61.98 62.36 1uel s VAL 3 Cb 0.05 -3.14 -0.09 0.00 0.00 0.00 0.00 36.38 33.20 1uel s VAL 3 CO 0.01 -0.03 0.95 -0.89 0.00 0.00 0.00 175.10 175.14 1uel s THR 4 N 4.60 4.06 0.18 3.92 2.01 -1.24 -1.21 115.64 127.94 1uel s THR 4 Ca 0.85 1.98 0.10 0.00 0.31 0.00 0.00 61.69 64.94 1uel s THR 4 Cb -0.39 -4.23 -0.04 0.00 0.01 0.00 0.00 72.50 67.85 1uel s THR 4 CO 0.38 0.41 -0.20 -0.76 -0.69 0.00 0.00 174.62 173.76 1uel s LEU 5 N -1.40 2.61 -0.07 4.42 1.43 0.25 -1.03 118.68 124.89 1uel s LEU 5 Ca 0.43 -0.75 -0.00 0.00 -1.03 0.00 0.00 54.13 52.78 1uel s LEU 5 Cb -0.25 -1.35 0.02 0.00 0.03 0.00 0.00 46.19 44.65 1uel s LEU 5 CO 0.31 0.13 -0.03 -0.75 0.23 0.00 0.00 176.35 176.23 1uel s LYS 6 N -2.62 0.84 0.74 1.70 2.20 -0.55 -2.19 119.74 119.86 1uel s LYS 6 Ca 0.21 -0.03 -0.11 0.00 -0.36 0.00 0.00 55.97 55.68 1uel s LYS 6 Cb -0.09 -1.01 0.05 0.00 -1.51 0.00 0.00 37.83 35.27 1uel s LYS 6 CO 0.11 -0.21 1.11 0.95 -0.36 0.00 0.00 175.35 176.95 1uel s THR 7 N 1.50 2.70 0.25 3.43 -4.23 -0.01 -1.65 115.64 117.63 1uel s THR 7 Ca -0.02 0.14 0.31 0.00 -1.18 0.00 0.00 61.69 60.94 1uel s THR 7 Cb -0.13 -3.21 0.33 0.00 1.34 0.00 0.00 72.50 70.83 1uel s THR 7 CO -0.03 -0.26 2.00 -0.07 -0.54 0.00 0.00 174.62 175.72 1uel h LEU 8 N -0.79 0.00 0.00 4.79 3.38 -1.90 -1.48 115.31 119.31 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 1.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.04 1uel h LEU 8 CO 0.64 0.10 0.00 0.00 0.09 0.00 0.00 178.44 179.27 1uel n GLN 9 N -3.32 0.97 -2.94 1.13 6.02 -1.26 -4.91 117.38 113.07 1uel n GLN 9 Ca -0.01 0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 56.77 1uel n GLN 9 Cb 0.30 -1.22 0.02 0.00 1.02 0.00 0.00 30.24 30.36 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 -0.72 -4.04 -3.33 -1.09 6.02 -0.56 -5.03 117.38 108.64 1uel n GLN 10 Ca 0.10 0.85 -0.33 0.00 -0.01 0.00 0.00 57.00 57.61 1uel n GLN 10 Cb 0.05 -5.65 -0.06 0.00 1.02 0.00 0.00 30.24 25.60 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 -5.61 3.89 -0.01 -1.09 -0.21 -1.26 -4.86 119.66 110.51 1uel s GLN 11 Ca 0.25 0.42 0.03 0.00 0.02 0.00 0.00 55.36 56.08 1uel s GLN 11 Cb -0.12 -2.63 -0.00 0.00 1.00 0.00 0.00 33.01 31.25 1uel s GLN 11 CO 0.31 0.30 -0.11 0.95 -2.12 0.00 0.00 175.29 174.63 1uel s THR 12 N -1.81 0.85 0.24 -0.19 -4.23 -1.26 -0.83 115.64 108.41 1uel s THR 12 Ca 0.48 -0.44 -0.05 0.00 -1.18 0.00 0.00 61.69 60.50 1uel s THR 12 Cb -0.12 -0.72 -0.02 0.00 1.34 0.00 0.00 72.50 72.98 1uel s THR 12 CO 0.20 0.25 0.29 -0.36 -0.54 0.00 0.00 174.62 174.45 1uel s PHE 13 N -0.12 0.92 0.03 3.99 0.08 -0.93 -5.00 117.98 116.96 1uel s PHE 13 Ca 0.02 -1.17 0.07 0.00 0.12 0.00 0.00 56.93 55.96 1uel s PHE 13 Cb -0.06 -0.28 -0.02 0.00 -0.57 0.00 0.00 43.02 42.09 1uel s PHE 13 CO -0.00 -0.82 -0.19 0.15 -0.10 0.00 0.00 175.22 174.26 1uel s LYS 14 N -3.97 1.32 -0.19 0.44 1.02 -1.26 -0.58 119.74 116.52 1uel s LYS 14 Ca 0.33 -0.86 -0.01 0.00 0.02 0.00 0.00 55.97 55.44 1uel s LYS 14 Cb 0.03 -1.39 0.05 0.00 -0.52 0.00 0.00 37.83 36.01 1uel s LYS 14 CO 0.13 0.36 -0.01 0.42 -0.92 0.00 0.00 175.35 175.32 1uel s ILE 15 N -0.75 0.92 -1.27 2.17 -1.09 -0.35 -4.99 121.20 115.83 1uel s ILE 15 Ca 0.06 -0.71 -0.16 0.00 -2.23 0.00 0.00 60.65 57.61 1uel s ILE 15 Cb -0.08 -1.26 -0.01 0.00 -1.58 0.00 0.00 42.46 39.52 1uel s ILE 15 CO 0.01 -0.07 2.12 -0.67 -1.23 0.00 0.00 174.94 175.11 1uel n ASP 16 N 4.91 3.57 -4.81 3.58 2.03 -1.26 -1.23 116.55 123.33 1uel n ASP 16 Ca -0.10 -2.80 -0.33 0.00 0.52 0.00 0.00 54.79 52.07 1uel n ASP 16 Cb 0.47 -1.53 -0.06 0.00 -0.72 0.00 0.00 41.12 39.28 1uel n ASP 16 CO 0.00 0.00 0.00 -0.51 -1.92 0.00 0.00 177.20 174.77 1uel s ILE 17 N 3.83 4.23 -0.36 5.18 1.10 -0.56 -4.57 121.20 130.06 1uel s ILE 17 Ca 0.50 1.38 -0.29 0.00 -0.51 0.00 0.00 60.65 61.74 1uel s ILE 17 Cb 0.13 -3.56 0.01 0.00 0.15 0.00 0.00 42.46 39.19 1uel s ILE 17 CO -0.03 -0.31 1.25 -0.62 -2.11 0.00 0.00 174.94 173.13 1uel s ASP 18 N -2.15 6.65 0.15 4.50 -1.08 -1.26 -0.55 116.67 122.93 1uel s ASP 18 Ca 0.63 0.98 0.20 0.00 -0.52 0.00 0.00 52.55 53.84 1uel s ASP 18 Cb -0.11 -2.54 0.83 0.00 -1.46 0.00 0.00 42.92 39.64 1uel s ASP 18 CO 0.15 -1.14 1.61 -0.81 0.52 0.00 0.00 175.17 175.50 1uel n PRO 19 N 7.47 0.12 0.23 4.34 -0.04 -1.26 -1.79 135.00 144.07 1uel n PRO 19 Ca 0.14 0.35 0.11 0.00 -0.04 0.00 0.00 63.50 64.06 1uel n PRO 19 Cb 0.47 -1.72 0.46 0.00 -0.04 0.00 0.00 33.50 32.67 1uel n PRO 19 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1uel h GLU 20 N 0.00 0.00 -7.51 0.54 4.39 -2.01 -3.37 114.58 106.62 1uel h GLU 20 Ca 0.00 0.00 -0.46 0.00 0.34 0.00 0.00 59.36 59.24 1uel h GLU 20 Cb 0.32 0.00 0.12 0.00 -0.10 0.00 0.00 28.75 29.09 1uel h GLU 20 CO 0.00 0.20 0.29 -1.21 -1.16 0.00 0.00 179.01 177.13 1uel s GLU 21 N -3.60 1.25 0.63 2.33 0.41 -0.74 -4.92 118.70 114.07 1uel s GLU 21 Ca 0.01 -0.60 0.01 0.00 -0.41 0.00 0.00 54.97 53.99 1uel s GLU 21 Cb 0.10 -2.06 0.08 0.00 -1.78 0.00 0.00 34.13 30.47 1uel s GLU 21 CO 0.63 -1.90 0.88 0.95 -0.49 0.00 0.00 175.26 175.33 1uel s THR 22 N -3.54 2.36 0.47 3.63 -4.23 -1.26 -3.13 115.64 109.93 1uel s THR 22 Ca 0.69 -0.68 0.12 0.00 -1.18 0.00 0.00 61.69 60.64 1uel s THR 22 Cb -0.06 -2.68 0.28 0.00 1.34 0.00 0.00 72.50 71.38 1uel s THR 22 CO 0.49 0.00 2.09 0.58 -0.54 0.00 0.00 174.62 177.24 1uel h VAL 23 N -0.19 1.03 -0.97 2.29 2.07 -1.32 -1.53 116.25 117.64 1uel h VAL 23 Ca -0.38 -0.09 0.08 0.00 0.82 0.00 0.00 66.70 67.13 1uel h VAL 23 Cb 1.28 0.73 -0.07 0.00 -1.52 0.00 0.00 31.29 31.72 1uel h VAL 23 CO 0.45 0.05 0.62 0.50 0.02 0.00 0.00 177.57 179.21 1uel h LYS 24 N 0.27 1.05 -0.18 1.57 1.63 -1.50 -2.35 116.57 117.06 1uel h LYS 24 Ca 0.09 -0.06 -0.14 0.00 -0.85 0.00 0.00 60.65 59.69 1uel h LYS 24 Cb 0.05 -0.24 -0.01 0.00 -0.60 0.00 0.00 32.23 31.43 1uel h LYS 24 CO -0.02 0.70 -0.50 0.00 -3.45 0.00 0.00 179.45 176.18 1uel h ALA 25 N 1.49 0.80 0.04 5.00 0.00 -1.58 -1.67 119.26 123.35 1uel h ALA 25 Ca 0.43 -0.48 0.03 0.00 0.00 0.00 0.00 54.91 54.88 1uel h ALA 25 Cb 0.25 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.90 1uel h ALA 25 CO -0.18 0.67 -0.28 1.25 0.00 0.00 0.00 179.25 180.71 1uel h LEU 26 N 0.39 -0.82 -0.77 0.00 5.85 -1.19 -1.19 115.31 117.58 1uel h LEU 26 Ca 0.02 0.11 0.14 0.00 0.84 0.00 0.00 57.88 58.99 1uel h LEU 26 Cb 1.01 0.33 -0.09 0.00 0.37 0.00 0.00 40.66 42.27 1uel h LEU 26 CO 0.09 -0.35 0.32 0.11 -0.34 0.00 0.00 178.44 178.27 1uel h LYS 27 N -0.45 0.46 -0.56 1.25 1.57 -1.38 -0.83 116.57 116.63 1uel h LYS 27 Ca 0.05 -0.03 0.04 0.00 -1.87 0.00 0.00 60.65 58.84 1uel h LYS 27 Cb 0.51 -0.10 -0.04 0.00 0.08 0.00 0.00 32.23 32.68 1uel h LYS 27 CO -0.22 0.30 0.32 1.05 -0.57 0.00 0.00 179.45 180.34 1uel h GLU 28 N 0.47 0.60 -0.39 3.15 -0.00 -0.72 0.17 114.58 117.87 1uel h GLU 28 Ca 0.42 -0.04 -0.05 0.00 -0.00 0.00 0.00 59.36 59.70 1uel h GLU 28 Cb 0.63 -0.14 -0.01 0.00 -0.00 0.00 0.00 28.75 29.23 1uel h GLU 28 CO -0.39 0.40 0.05 0.87 -0.00 0.00 0.00 179.01 179.94 1uel h LYS 29 N 0.62 0.64 -0.06 1.06 6.56 -0.76 -1.61 116.57 123.02 1uel h LYS 29 Ca 0.23 -0.18 0.02 0.00 -1.06 0.00 0.00 60.65 59.67 1uel h LYS 29 Cb 0.08 -0.07 -0.02 0.00 -0.57 0.00 0.00 32.23 31.64 1uel h LYS 29 CO -0.13 0.71 -0.06 0.82 -2.06 0.00 0.00 179.45 178.73 1uel h ILE 30 N 0.49 0.83 -0.65 1.86 2.04 -0.89 -0.76 117.51 120.42 1uel h ILE 30 Ca 0.12 0.00 0.02 0.00 1.00 0.00 0.00 64.86 66.00 1uel h ILE 30 Cb 0.38 0.83 -0.04 0.00 -0.74 0.00 0.00 36.82 37.25 1uel h ILE 30 CO 0.01 0.00 0.41 -0.08 0.00 0.00 0.00 178.15 178.49 1uel h GLU 31 N -0.08 0.79 -0.49 2.37 4.81 -0.94 -0.22 114.58 120.82 1uel h GLU 31 Ca 0.05 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.22 1uel h GLU 31 Cb 0.14 -0.18 -0.02 0.00 0.63 0.00 0.00 28.75 29.32 1uel h GLU 31 CO -0.11 0.52 0.27 0.77 -0.73 0.00 0.00 179.01 179.74 1uel h SER 32 N 0.81 0.60 0.17 1.04 0.02 -1.02 -1.28 113.55 113.89 1uel h SER 32 Ca 0.26 -0.08 -0.01 0.00 -0.84 0.00 0.00 61.79 61.12 1uel h SER 32 Cb -0.01 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 62.38 1uel h SER 32 CO -0.09 0.51 -0.08 -0.08 -1.14 0.00 0.00 176.83 175.95 1uel h GLU 33 N 0.65 -0.22 0.00 3.45 4.57 -0.95 -3.37 114.58 118.71 1uel h GLU 33 Ca 0.17 0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 58.37 1uel h GLU 33 Cb 0.04 0.05 -0.00 0.00 -0.16 0.00 0.00 28.75 28.68 1uel h GLU 33 CO -0.03 0.00 -0.00 0.87 -1.18 0.00 0.00 179.01 178.67 1uel h LYS 34 N -1.02 0.00 0.00 1.92 1.79 -1.16 -3.50 116.57 114.60 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 0.32 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.97 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 0.70 -1.20 0.33 3.86 0.00 -0.49 -4.48 105.19 103.91 1uel n GLY 35 Ca 0.03 -1.32 0.20 0.00 0.00 0.00 0.00 46.02 44.92 1uel n GLY 35 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1uel h LYS 36 N 0.00 0.00 -0.42 1.61 3.64 -1.75 -0.76 116.57 118.89 1uel h LYS 36 Ca 0.00 0.00 -0.05 0.00 -1.27 0.00 0.00 60.65 59.33 1uel h LYS 36 Cb 0.00 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 31.80 1uel h LYS 36 CO 0.00 0.00 0.03 -0.44 -2.27 0.00 0.00 179.45 176.77 1uel h ASP 37 N 0.00 0.62 0.00 4.20 3.32 -1.92 -3.13 116.42 119.50 1uel h ASP 37 Ca 0.01 -0.12 -0.32 0.00 0.02 0.00 0.00 57.03 56.62 1uel h ASP 37 Cb 0.13 -0.16 -0.05 0.00 0.22 0.00 0.00 39.33 39.47 1uel h ASP 37 CO -0.00 0.67 -1.78 0.00 -1.72 0.00 0.00 179.24 176.41 1uel n ALA 38 N -2.47 0.95 -3.47 3.45 0.00 -0.49 -4.87 120.51 113.61 1uel n ALA 38 Ca 0.02 -0.75 -0.27 0.00 0.00 0.00 0.00 53.44 52.44 1uel n ALA 38 Cb 0.25 -0.25 -0.10 0.00 0.00 0.00 0.00 19.45 19.35 1uel n ALA 38 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 1uel s PHE 39 N -2.43 1.44 0.50 0.00 0.08 -0.41 -4.96 117.98 112.20 1uel s PHE 39 Ca -0.33 -2.47 -0.21 0.00 0.12 0.00 0.00 56.93 54.05 1uel s PHE 39 Cb 0.10 -1.17 -0.07 0.00 -0.57 0.00 0.00 43.02 41.30 1uel s PHE 39 CO 0.54 -0.79 1.12 -1.25 -0.10 0.00 0.00 175.22 174.74 1uel s PRO 40 N -0.14 3.60 0.20 0.24 0.04 -1.18 -3.73 135.00 134.03 1uel s PRO 40 Ca 0.32 1.62 -0.10 0.00 0.04 0.00 0.00 61.00 62.88 1uel s PRO 40 Cb 0.02 -2.18 0.25 0.00 0.04 0.00 0.00 34.50 32.63 1uel s PRO 40 CO -0.19 -0.65 1.75 0.28 0.04 0.00 0.00 177.00 178.23 1uel h VAL 41 N 1.53 0.79 0.00 -0.36 2.07 -1.92 -0.48 116.25 117.88 1uel h VAL 41 Ca -0.50 -0.14 0.00 0.00 0.82 0.00 0.00 66.70 66.88 1uel h VAL 41 Cb 1.25 0.35 0.00 0.00 -1.52 0.00 0.00 31.29 31.36 1uel h VAL 41 CO 0.59 0.08 0.00 0.00 0.02 0.00 0.00 177.57 178.25 1uel n ALA 42 N -2.45 1.72 -0.01 1.67 0.00 -1.26 -3.71 120.51 116.47 1uel n ALA 42 Ca 0.08 0.05 0.01 0.00 0.00 0.00 0.00 53.44 53.57 1uel n ALA 42 Cb 0.25 -1.37 -0.03 0.00 0.00 0.00 0.00 19.45 18.31 1uel n ALA 42 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1uel n GLY 43 N 0.13 -0.16 3.79 0.00 0.00 -0.96 -5.03 105.19 102.95 1uel n GLY 43 Ca 0.03 -0.07 -0.36 0.00 0.00 0.00 0.00 46.02 45.62 1uel n GLY 43 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1uel s GLN 44 N -2.19 4.07 0.10 1.61 -2.07 -0.23 -2.05 119.66 118.91 1uel s GLN 44 Ca -0.01 1.45 0.07 0.00 -1.82 0.00 0.00 55.36 55.04 1uel s GLN 44 Cb 0.02 -2.41 -0.03 0.00 -1.09 0.00 0.00 33.01 29.50 1uel s GLN 44 CO 0.14 -0.21 -0.16 0.15 -1.32 0.00 0.00 175.29 173.88 1uel s LYS 45 N -2.72 1.00 -0.12 9.60 1.02 0.12 -4.94 119.74 123.69 1uel s LYS 45 Ca 0.60 -1.13 0.01 0.00 0.02 0.00 0.00 55.97 55.48 1uel s LYS 45 Cb -0.20 -1.05 0.02 0.00 -0.52 0.00 0.00 37.83 36.08 1uel s LYS 45 CO 0.25 0.23 -0.14 -0.51 -0.92 0.00 0.00 175.35 174.25 1uel s LEU 46 N -2.06 1.67 -0.08 3.17 2.01 -1.26 -1.42 118.68 120.72 1uel s LEU 46 Ca 0.05 -0.43 -0.00 0.00 0.01 0.00 0.00 54.13 53.75 1uel s LEU 46 Cb -0.08 -1.09 0.03 0.00 0.01 0.00 0.00 46.19 45.05 1uel s LEU 46 CO 0.03 -0.01 -0.03 -0.63 1.01 0.00 0.00 176.35 176.72 1uel s ILE 47 N 1.17 0.59 0.05 -0.59 1.09 -0.14 -0.55 121.20 122.82 1uel s ILE 47 Ca -0.03 -0.05 0.06 0.00 -1.10 0.00 0.00 60.65 59.53 1uel s ILE 47 Cb -0.14 -0.68 -0.02 0.00 -1.06 0.00 0.00 42.46 40.56 1uel s ILE 47 CO -0.04 0.28 -0.16 -0.47 -0.10 0.00 0.00 174.94 174.44 1uel s TYR 48 N 1.64 1.42 -0.98 3.97 5.04 -0.67 -1.52 117.35 126.24 1uel s TYR 48 Ca 0.01 -0.38 0.00 0.00 -2.44 0.00 0.00 57.07 54.26 1uel s TYR 48 Cb -0.13 -0.83 0.00 0.00 0.35 0.00 0.00 41.96 41.35 1uel s TYR 48 CO -0.04 0.07 0.00 0.00 -1.34 0.00 0.00 175.55 174.23 1uel n ALA 49 N 1.72 -0.53 -0.98 3.97 0.00 -1.26 -1.16 120.51 122.27 1uel n ALA 49 Ca -0.18 0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.38 1uel n ALA 49 Cb 0.54 -1.26 0.00 0.00 0.00 0.00 0.00 19.45 18.73 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 -0.52 0.48 3.12 0.00 0.00 -1.26 -5.06 105.19 101.95 1uel n GLY 50 Ca -0.11 -0.34 -0.26 0.00 0.00 0.00 0.00 46.02 45.31 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 -0.63 1.76 0.07 1.61 1.02 -0.31 -5.12 119.74 118.15 1uel s LYS 51 Ca 0.00 -0.59 -0.31 0.00 0.02 0.00 0.00 55.97 55.10 1uel s LYS 51 Cb 0.00 -1.53 -0.08 0.00 -0.52 0.00 0.00 37.83 35.70 1uel s LYS 51 CO 0.00 0.22 1.57 0.42 -0.92 0.00 0.00 175.35 176.64 1uel s ILE 52 N 0.09 3.12 0.02 2.17 1.01 -1.26 -1.68 121.20 124.68 1uel s ILE 52 Ca -0.05 0.63 -0.30 0.00 0.00 0.00 0.00 60.65 60.93 1uel s ILE 52 Cb -0.12 -3.41 -0.06 0.00 0.01 0.00 0.00 42.46 38.88 1uel s ILE 52 CO 0.02 0.01 1.47 -0.76 0.00 0.00 0.00 174.94 175.68 1uel s LEU 53 N 2.23 4.33 -0.05 2.97 1.43 0.29 -4.95 118.68 124.92 1uel s LEU 53 Ca 0.71 2.22 -0.30 0.00 -1.03 0.00 0.00 54.13 55.73 1uel s LEU 53 Cb -0.39 -3.56 -0.05 0.00 0.03 0.00 0.00 46.19 42.23 1uel s LEU 53 CO 0.31 -0.76 1.44 0.21 0.23 0.00 0.00 176.35 177.78 1uel s ASN 54 N 2.01 6.82 0.24 2.29 2.47 -1.26 -4.81 114.94 122.69 1uel s ASN 54 Ca 0.67 2.06 -0.05 0.00 0.42 0.00 0.00 52.86 55.95 1uel s ASN 54 Cb -0.34 -2.55 0.44 0.00 -1.45 0.00 0.00 41.25 37.36 1uel s ASN 54 CO 0.28 -0.79 1.69 0.44 -3.72 0.00 0.00 177.10 175.00 1uel h ASP 55 N 8.40 0.02 1.52 -4.21 5.19 -1.94 -1.65 116.42 123.75 1uel h ASP 55 Ca -0.36 0.14 0.00 0.00 -0.62 0.00 0.00 57.03 56.20 1uel h ASP 55 Cb 1.16 0.19 0.00 0.00 0.18 0.00 0.00 39.33 40.86 1uel h ASP 55 CO 0.93 -0.03 0.00 -0.78 -3.12 0.00 0.00 179.24 176.24 1uel h ASP 56 N 0.27 0.00 -3.76 6.45 3.58 -1.96 -1.16 116.42 119.84 1uel h ASP 56 Ca 0.40 0.00 -0.49 0.00 0.42 0.00 0.00 57.03 57.37 1uel h ASP 56 Cb 0.68 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.71 1uel h ASP 56 CO -0.50 0.00 0.23 -0.89 -2.88 0.00 0.00 179.24 175.20 1uel s THR 57 N -3.23 4.40 0.58 2.25 2.01 -0.62 -4.86 115.64 116.17 1uel s THR 57 Ca 0.07 1.52 -0.15 0.00 0.31 0.00 0.00 61.69 63.44 1uel s THR 57 Cb 0.09 -3.89 -0.05 0.00 0.01 0.00 0.00 72.50 68.67 1uel s THR 57 CO 0.59 0.11 1.03 0.00 -0.69 0.00 0.00 174.62 175.66 1uel s ALA 58 N -1.65 2.87 0.36 7.40 0.00 -1.26 -1.99 121.76 127.48 1uel s ALA 58 Ca 0.49 0.25 0.07 0.00 0.00 0.00 0.00 51.96 52.77 1uel s ALA 58 Cb -0.16 -3.18 0.67 0.00 0.00 0.00 0.00 23.12 20.45 1uel s ALA 58 CO 0.21 -0.66 1.87 -0.07 0.00 0.00 0.00 175.76 177.12 1uel h LEU 59 N 0.41 0.34 -1.94 0.00 3.38 -1.71 -2.60 115.31 113.18 1uel h LEU 59 Ca -0.46 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.42 1uel h LEU 59 Cb 1.21 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 41.86 1uel h LEU 59 CO 0.59 0.49 -0.05 0.11 0.09 0.00 0.00 178.44 179.67 1uel h LYS 60 N 0.33 0.00 0.00 1.13 1.57 -1.87 -2.80 116.57 114.93 1uel h LYS 60 Ca 0.07 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.85 1uel h LYS 60 Cb 0.41 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.72 1uel h LYS 60 CO 0.02 0.05 -0.01 0.93 -0.57 0.00 0.00 179.45 179.87 1uel h GLU 61 N 0.00 0.00 -0.04 3.15 4.39 -1.86 -1.98 114.58 118.25 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 0.09 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.74 1uel h GLU 61 CO 0.01 0.01 0.00 0.66 -1.16 0.00 0.00 179.01 178.52 1uel n TYR 62 N -3.12 0.03 -4.37 4.33 4.01 -1.06 -5.02 117.16 111.97 1uel n TYR 62 Ca -0.01 -0.02 -0.39 0.00 -0.16 0.00 0.00 57.90 57.32 1uel n TYR 62 Cb 0.21 -0.00 -0.05 0.00 -0.31 0.00 0.00 39.34 39.19 1uel n TYR 62 CO 0.00 0.00 0.00 1.17 -0.46 0.00 0.00 176.86 177.57 1uel n LYS 63 N 0.87 -2.02 -1.74 -0.72 4.81 -0.75 -4.91 118.16 113.71 1uel n LYS 63 Ca 0.09 0.26 -0.42 0.00 -0.87 0.00 0.00 58.31 57.38 1uel n LYS 63 Cb 0.39 -4.87 -0.01 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 1.17 0.00 0.00 177.40 177.68 1uel n ILE 64 N -4.25 1.37 -4.04 3.15 5.41 -1.26 -5.03 119.36 114.71 1uel n ILE 64 Ca 0.07 -0.34 -0.22 0.00 1.00 0.00 0.00 62.75 63.27 1uel n ILE 64 Cb 0.48 -1.88 -0.03 0.00 -0.71 0.00 0.00 39.64 37.50 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 0.23 5.93 0.04 4.38 2.15 -1.26 -5.02 116.67 123.12 1uel s ASP 65 Ca 0.61 -0.08 -0.16 0.00 0.43 0.00 0.00 52.55 53.35 1uel s ASP 65 Cb -0.51 -1.64 -0.30 0.00 -0.30 0.00 0.00 42.92 40.17 1uel s ASP 65 CO 0.54 -0.05 1.07 -0.33 -0.17 0.00 0.00 175.17 176.23 1uel h GLU 66 N 1.37 0.58 0.07 4.34 5.08 -1.96 -3.37 114.58 120.68 1uel h GLU 66 Ca -0.50 -0.80 -0.25 0.00 -1.00 0.00 0.00 59.36 56.81 1uel h GLU 66 Cb 1.23 0.27 -0.01 0.00 0.50 0.00 0.00 28.75 30.74 1uel h GLU 66 CO 0.61 1.36 -1.18 0.87 -1.00 0.00 0.00 179.01 179.67 1uel h LYS 67 N 0.19 0.14 -7.51 2.33 1.57 -1.98 -3.30 116.57 108.01 1uel h LYS 67 Ca -0.19 -0.24 -0.47 0.00 -1.87 0.00 0.00 60.65 57.88 1uel h LYS 67 Cb 1.89 0.09 0.12 0.00 0.08 0.00 0.00 32.23 34.41 1uel h LYS 67 CO 0.23 1.09 0.34 1.21 -0.57 0.00 0.00 179.45 181.74 1uel s ASN 68 N -6.90 3.99 0.04 0.86 2.47 -1.26 -4.97 114.94 109.17 1uel s ASN 68 Ca -0.02 0.98 0.08 0.00 0.42 0.00 0.00 52.86 54.32 1uel s ASN 68 Cb 0.08 -1.57 -0.03 0.00 -1.45 0.00 0.00 41.25 38.28 1uel s ASN 68 CO 0.85 -2.25 -0.22 0.72 -3.72 0.00 0.00 177.10 172.49 1uel s PHE 69 N -3.33 2.46 0.32 0.43 -0.71 -1.26 -4.02 117.98 111.86 1uel s PHE 69 Ca 0.63 -0.32 0.03 0.00 -1.04 0.00 0.00 56.93 56.23 1uel s PHE 69 Cb -0.14 -1.43 -0.02 0.00 -1.21 0.00 0.00 43.02 40.22 1uel s PHE 69 CO 0.52 0.20 0.49 0.54 -1.34 0.00 0.00 175.22 175.63 1uel s VAL 70 N -0.88 4.85 -0.20 -2.49 0.11 -0.19 -4.98 120.40 116.62 1uel s VAL 70 Ca 0.13 -0.74 -0.08 0.00 -2.93 0.00 0.00 61.98 58.36 1uel s VAL 70 Cb -0.10 -3.74 -0.04 0.00 -1.53 0.00 0.00 36.38 30.97 1uel s VAL 70 CO 0.04 -0.38 0.08 -0.69 -3.33 0.00 0.00 175.10 170.82 1uel s VAL 71 N -2.21 4.86 -0.05 2.04 1.01 -0.58 -1.48 120.40 124.00 1uel s VAL 71 Ca 0.40 -0.00 0.01 0.00 0.00 0.00 0.00 61.98 62.39 1uel s VAL 71 Cb -0.09 -3.22 -0.03 0.00 0.00 0.00 0.00 36.38 33.04 1uel s VAL 71 CO 0.33 0.42 -0.07 0.54 0.00 0.00 0.00 175.10 176.33 1uel s VAL 72 N 0.65 3.70 0.20 2.92 0.11 -0.66 -0.97 120.40 126.34 1uel s VAL 72 Ca 0.04 -0.56 0.00 0.00 -2.93 0.00 0.00 61.98 58.53 1uel s VAL 72 Cb -0.13 -2.54 -0.04 0.00 -1.53 0.00 0.00 36.38 32.14 1uel s VAL 72 CO 0.01 0.54 0.08 0.00 -3.33 0.00 0.00 175.10 172.40 1uel s MET 73 N -0.99 1.18 -0.05 1.54 0.23 -0.50 -3.55 119.30 117.15 1uel s MET 73 Ca 0.14 -1.61 -0.01 0.00 -1.03 0.00 0.00 55.69 53.18 1uel s MET 73 Cb -0.11 -0.01 0.03 0.00 -1.53 0.00 0.00 34.83 33.20 1uel s MET 73 CO 0.03 -0.28 0.01 0.54 -2.03 0.00 0.00 175.02 173.30 1uel s VAL 74 N -3.90 0.22 0.64 5.16 0.11 -1.26 -0.70 120.40 120.66 1uel s VAL 74 Ca 0.32 0.16 -0.16 0.00 -2.93 0.00 0.00 61.98 59.38 1uel s VAL 74 Cb 0.07 -0.37 -0.01 0.00 -1.53 0.00 0.00 36.38 34.54 1uel s VAL 74 CO 0.08 0.21 1.11 0.42 -3.33 0.00 0.00 175.10 173.59 1uel s THR 75 N 1.65 3.23 0.00 5.04 -4.23 -0.87 -5.00 115.64 115.47 1uel s THR 75 Ca -0.01 0.60 0.00 0.00 -1.18 0.00 0.00 61.69 61.10 1uel s THR 75 Cb -0.13 -3.13 0.00 0.00 1.34 0.00 0.00 72.50 70.59 1uel s THR 75 CO -0.03 -0.33 0.00 0.29 -0.54 0.00 0.00 174.62 174.01 1uel n LYS 76 N -2.26 0.45 -0.50 3.99 4.76 -1.26 -5.01 118.16 118.33 1uel n LYS 76 Ca 0.11 0.00 -0.29 0.00 -2.87 0.00 0.00 58.31 55.25 1uel n LYS 76 Cb 0.52 -0.70 0.24 0.00 -1.84 0.00 0.00 35.03 33.25 1uel n LYS 76 CO 0.00 0.00 0.00 -2.30 -1.37 0.00 0.00 177.40 173.73 1uel n PRO 77 N -1.68 -2.52 -0.33 1.97 -0.02 -1.26 -4.10 135.00 127.06 1uel n PRO 77 Ca 0.00 -0.71 0.00 0.00 -2.02 0.00 0.00 63.50 60.77 1uel n PRO 77 Cb 0.20 -2.01 0.00 0.00 -0.02 0.00 0.00 33.50 31.67 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 -4.26 -1.51 -2.26 -0.52 2.85 -1.26 -4.91 118.16 106.30 1uel n LYS 78 Ca 0.02 0.14 -0.33 0.00 -1.05 0.00 0.00 58.31 57.09 1uel n LYS 78 Cb 0.56 -3.15 -0.04 0.00 -0.65 0.00 0.00 35.03 31.75 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 -0.37 2.20 0.17 0.58 0.00 -1.26 -4.95 121.76 118.13 1uel s ALA 79 Ca 0.00 -2.04 0.06 0.00 0.00 0.00 0.00 51.96 49.98 1uel s ALA 79 Cb 0.00 -4.59 -0.04 0.00 0.00 0.00 0.00 23.12 18.49 1uel s ALA 79 CO 0.00 -4.38 -0.13 0.14 0.00 0.00 0.00 175.76 171.40 1uel s VAL 80 N 8.11 1.46 -0.61 0.00 -7.23 -1.26 -5.08 120.40 115.79 1uel s VAL 80 Ca 0.61 -2.10 0.24 0.00 -1.81 0.00 0.00 61.98 58.93 1uel s VAL 80 Cb -0.02 -1.91 0.26 0.00 0.56 0.00 0.00 36.38 35.27 1uel s VAL 80 CO 0.01 -0.64 1.74 -1.20 -0.31 0.00 0.00 175.10 174.70 1uel n SER 81 N -0.20 0.69 -4.10 4.85 7.64 -1.26 -4.85 113.62 116.38 1uel n SER 81 Ca -0.10 0.62 -0.09 0.00 1.01 0.00 0.00 58.87 60.32 1uel n SER 81 Cb 0.60 -0.78 -0.10 0.00 -1.01 0.00 0.00 64.21 62.91 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 -3.21 0.36 0.00 0.44 -4.23 -1.26 -5.05 115.64 102.69 1uel s THR 82 Ca 0.07 -1.69 -0.00 0.00 -1.18 0.00 0.00 61.69 58.89 1uel s THR 82 Cb 0.11 -1.36 -0.01 0.00 1.34 0.00 0.00 72.50 72.58 1uel s THR 82 CO 0.47 -0.86 1.75 -0.81 -0.54 0.00 0.00 174.62 174.63 1uel n PRO 83 N 0.33 0.88 -0.22 3.99 -0.04 -1.26 -4.53 135.00 134.16 1uel n PRO 83 Ca -0.15 -0.03 -0.01 0.00 -0.04 0.00 0.00 63.50 63.27 1uel n PRO 83 Cb 0.60 -1.10 0.20 0.00 -0.04 0.00 0.00 33.50 33.16 1uel n PRO 83 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1uel h ALA 84 N 1.52 1.35 -2.82 0.55 0.00 -1.96 -3.44 119.26 114.45 1uel h ALA 84 Ca 0.01 -0.10 -0.57 0.00 0.00 0.00 0.00 54.91 54.24 1uel h ALA 84 Cb 0.87 -0.29 0.15 0.00 0.00 0.00 0.00 17.79 18.52 1uel h ALA 84 CO 0.01 0.54 0.24 -2.30 0.00 0.00 0.00 179.25 177.74 1uel n PRO 85 N -4.37 1.13 0.13 0.00 -0.02 -1.26 -4.95 135.00 125.66 1uel n PRO 85 Ca 0.07 0.43 0.00 0.00 -2.02 0.00 0.00 63.50 61.98 1uel n PRO 85 Cb 0.09 -2.25 0.00 0.00 -0.02 0.00 0.00 33.50 31.32 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 -1.43 2.51 -2.34 3.55 0.00 -1.26 -5.17 120.51 116.37 1uel n ALA 86 Ca 0.13 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.38 1uel n ALA 86 Cb 0.46 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.81 1uel n ALA 86 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1uel s THR 87 N -1.79 0.45 0.25 0.00 -4.23 -1.26 -5.19 115.64 103.86 1uel s THR 87 Ca 0.00 -2.00 0.02 0.00 -1.18 0.00 0.00 61.69 58.53 1uel s THR 87 Cb 0.00 -2.55 -0.04 0.00 1.34 0.00 0.00 72.50 71.25 1uel s THR 87 CO 0.00 0.00 0.18 -1.48 -0.54 0.00 0.00 174.62 172.78 1uel s LEU 88 N -3.37 1.39 0.00 4.79 0.05 -1.26 -5.09 118.68 115.20 1uel s LEU 88 Ca 0.36 -1.52 0.00 0.00 0.05 0.00 0.00 54.13 53.02 1uel s LEU 88 Cb 0.06 0.41 0.00 0.00 -2.05 0.00 0.00 46.19 44.61 1uel s LEU 88 CO 0.16 -0.91 0.25 -1.84 -0.55 0.00 0.00 176.35 173.46 1uel n GLU 89 N -0.41 0.99 -1.88 1.48 0.28 -1.26 -5.04 120.64 114.81 1uel n GLU 89 Ca 0.04 -0.25 -0.43 0.00 -0.16 0.00 0.00 57.16 56.36 1uel n GLU 89 Cb 0.65 -0.71 -0.03 0.00 1.43 0.00 0.00 31.44 32.78 1uel n GLU 89 CO 0.00 0.00 0.00 -1.58 -0.16 0.00 0.00 177.13 175.39 1uel s HIS 90 N -0.21 1.63 0.28 -1.84 2.46 -1.26 -4.91 115.29 111.44 1uel s HIS 90 Ca 0.00 0.52 0.21 0.00 0.47 0.00 0.00 55.06 56.25 1uel s HIS 90 Cb 0.00 -4.05 0.96 0.00 -0.13 0.00 0.00 32.58 29.36 1uel s HIS 90 CO 0.00 -3.45 1.87 0.45 -2.47 0.00 0.00 174.74 171.14 1uel h HIS 91 N 13.02 0.00 -4.24 3.88 3.86 -1.96 -3.43 115.15 126.28 1uel h HIS 91 Ca -0.37 0.00 -0.49 0.00 -1.16 0.00 0.00 60.37 58.35 1uel h HIS 91 Cb 1.19 0.00 0.12 0.00 1.06 0.00 0.00 27.41 29.78 1uel h HIS 91 CO 0.94 0.27 0.31 -1.01 0.86 0.00 0.00 177.93 179.31 1uel s HIS 92 N -3.92 2.70 0.00 2.45 3.76 -1.26 -4.60 115.29 114.42 1uel s HIS 92 Ca -0.01 1.28 0.00 0.00 -0.15 0.00 0.00 55.06 56.17 1uel s HIS 92 Cb 0.12 -3.09 0.00 0.00 1.11 0.00 0.00 32.58 30.73 1uel s HIS 92 CO 0.66 -1.87 0.00 -2.39 -0.85 0.00 0.00 174.74 170.29 1uel n HIS 93 N -3.52 0.00 -1.97 1.40 1.44 -1.26 -4.79 115.22 106.52 1uel n HIS 93 Ca 0.07 0.00 -0.26 0.00 -2.01 0.00 0.00 57.72 55.53 1uel n HIS 93 Cb 0.55 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.61 1uel n HIS 93 CO 0.00 0.00 0.00 -1.58 -2.81 0.00 0.00 176.34 171.95 1uel s HIS 94 N 0.00 1.68 -2.00 -1.40 5.04 -1.26 -5.26 115.29 112.09 1uel s HIS 94 Ca 0.00 0.86 0.18 0.00 -1.54 0.00 0.00 55.06 54.56 1uel s HIS 94 Cb 0.00 -3.95 1.06 0.00 0.04 0.00 0.00 32.58 29.73 1uel s HIS 94 CO 0.00 -1.77 1.46 0.72 -2.34 0.00 0.00 174.74 172.80