#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 3.31 -2.04 0.03 6.02 -1.26 -0.96 117.38 122.48 1uel n GLN 2 Ca 0.00 -3.57 -0.41 0.00 -0.01 0.00 0.00 57.00 53.01 1uel n GLN 2 Cb 0.00 -3.19 -0.02 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 2.40 2.73 0.08 5.09 1.01 -0.23 -4.61 120.40 126.89 1uel s VAL 3 Ca 0.46 0.62 -0.27 0.00 0.00 0.00 0.00 61.98 62.79 1uel s VAL 3 Cb 0.02 -3.40 -0.06 0.00 0.00 0.00 0.00 36.38 32.94 1uel s VAL 3 CO 0.02 0.10 0.86 -0.89 0.00 0.00 0.00 175.10 175.20 1uel s THR 4 N -0.06 4.60 0.11 3.92 2.01 -1.25 -0.73 115.64 124.24 1uel s THR 4 Ca 0.58 1.85 0.06 0.00 0.31 0.00 0.00 61.69 64.49 1uel s THR 4 Cb -0.41 -4.22 -0.04 0.00 0.01 0.00 0.00 72.50 67.84 1uel s THR 4 CO 0.43 0.35 -0.02 -0.76 -0.69 0.00 0.00 174.62 173.94 1uel s LEU 5 N -0.09 3.36 -0.04 4.42 2.01 0.32 -0.74 118.68 127.93 1uel s LEU 5 Ca 0.42 -0.26 -0.00 0.00 0.01 0.00 0.00 54.13 54.30 1uel s LEU 5 Cb -0.22 -2.08 0.03 0.00 0.01 0.00 0.00 46.19 43.92 1uel s LEU 5 CO 0.27 0.15 0.01 -0.75 1.01 0.00 0.00 176.35 177.04 1uel s LYS 6 N -2.46 0.26 0.68 1.70 2.20 -0.59 -1.81 119.74 119.73 1uel s LYS 6 Ca 0.25 0.14 -0.07 0.00 -0.36 0.00 0.00 55.97 55.93 1uel s LYS 6 Cb -0.11 -0.55 0.04 0.00 -1.51 0.00 0.00 37.83 35.71 1uel s LYS 6 CO 0.18 -0.20 1.00 0.95 -0.36 0.00 0.00 175.35 176.92 1uel s THR 7 N 1.37 2.73 0.24 3.43 -4.23 -0.07 -1.49 115.64 117.62 1uel s THR 7 Ca -0.05 -0.12 0.26 0.00 -1.18 0.00 0.00 61.69 60.60 1uel s THR 7 Cb -0.13 -3.16 0.27 0.00 1.34 0.00 0.00 72.50 70.82 1uel s THR 7 CO -0.03 -0.18 1.93 -0.07 -0.54 0.00 0.00 174.62 175.74 1uel h LEU 8 N -0.52 0.00 0.00 4.79 3.38 -1.90 -1.60 115.31 119.47 1uel h LEU 8 Ca -0.45 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.52 1uel h LEU 8 Cb 1.30 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.05 1uel h LEU 8 CO 0.61 0.17 0.00 0.00 0.09 0.00 0.00 178.44 179.31 1uel n GLN 9 N -3.45 0.90 -2.78 1.13 1.13 -1.26 -4.90 117.38 108.15 1uel n GLN 9 Ca -0.01 0.00 -0.21 0.00 -1.94 0.00 0.00 57.00 54.84 1uel n GLN 9 Cb 0.35 -1.18 0.01 0.00 0.11 0.00 0.00 30.24 29.53 1uel n GLN 9 CO 0.00 0.00 0.00 1.04 -1.44 0.00 0.00 177.06 176.66 1uel n GLN 10 N -0.68 -3.47 -3.31 -1.09 6.02 -0.60 -5.03 117.38 109.22 1uel n GLN 10 Ca 0.08 0.90 -0.33 0.00 -0.01 0.00 0.00 57.00 57.64 1uel n GLN 10 Cb 0.04 -5.67 -0.06 0.00 1.02 0.00 0.00 30.24 25.57 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 -5.44 3.90 -0.01 -1.09 -0.21 -1.26 -4.85 119.66 110.69 1uel s GLN 11 Ca 0.18 0.44 0.04 0.00 0.02 0.00 0.00 55.36 56.04 1uel s GLN 11 Cb -0.08 -2.61 -0.01 0.00 1.00 0.00 0.00 33.01 31.31 1uel s GLN 11 CO 0.22 0.28 -0.13 0.95 -2.12 0.00 0.00 175.29 174.49 1uel s THR 12 N -1.83 1.04 0.34 -0.19 -4.23 -1.26 -0.89 115.64 108.62 1uel s THR 12 Ca 0.49 -0.56 0.03 0.00 -1.18 0.00 0.00 61.69 60.47 1uel s THR 12 Cb -0.11 -0.87 -0.01 0.00 1.34 0.00 0.00 72.50 72.85 1uel s THR 12 CO 0.20 0.30 0.39 0.49 -0.54 0.00 0.00 174.62 175.45 1uel n PHE 13 N 2.80 -1.12 -4.25 3.99 3.72 -0.75 -5.00 117.46 116.85 1uel n PHE 13 Ca -0.14 -2.56 -0.21 0.00 -0.05 0.00 0.00 57.45 54.49 1uel n PHE 13 Cb 0.55 0.42 -0.12 0.00 -0.94 0.00 0.00 39.48 39.39 1uel n PHE 13 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 176.76 176.86 1uel s LYS 14 N -3.07 0.96 -0.18 -1.08 1.02 -1.26 -0.52 119.74 115.61 1uel s LYS 14 Ca 0.34 -1.00 -0.01 0.00 0.02 0.00 0.00 55.97 55.32 1uel s LYS 14 Cb 0.00 -1.06 0.05 0.00 -0.52 0.00 0.00 37.83 36.30 1uel s LYS 14 CO 0.24 0.24 -0.04 0.42 -0.92 0.00 0.00 175.35 175.30 1uel s ILE 15 N -1.17 1.08 -0.79 2.17 -1.09 0.09 -4.93 121.20 116.56 1uel s ILE 15 Ca 0.02 -0.72 -0.26 0.00 -2.23 0.00 0.00 60.65 57.46 1uel s ILE 15 Cb -0.10 -1.33 0.02 0.00 -1.58 0.00 0.00 42.46 39.47 1uel s ILE 15 CO 0.03 0.03 1.47 -0.62 -1.23 0.00 0.00 174.94 174.62 1uel s ASP 16 N 1.63 6.00 0.06 3.58 -1.08 -1.26 -1.07 116.67 124.54 1uel s ASP 16 Ca -0.01 -0.53 0.09 0.00 -0.52 0.00 0.00 52.55 51.58 1uel s ASP 16 Cb -0.16 -2.56 -0.03 0.00 -1.46 0.00 0.00 42.92 38.71 1uel s ASP 16 CO -0.07 -1.93 -0.26 -0.51 0.52 0.00 0.00 175.17 172.91 1uel s ILE 17 N 6.49 2.12 -0.23 4.11 1.10 -0.13 -4.96 121.20 129.70 1uel s ILE 17 Ca 0.46 -1.46 -0.20 0.00 -0.51 0.00 0.00 60.65 58.93 1uel s ILE 17 Cb -0.07 -1.83 -0.02 0.00 0.15 0.00 0.00 42.46 40.68 1uel s ILE 17 CO 0.10 0.29 0.62 -1.81 -2.11 0.00 0.00 174.94 172.02 1uel s ASP 18 N -1.42 6.62 0.51 4.50 1.01 -1.26 -0.86 116.67 125.77 1uel s ASP 18 Ca 0.12 0.75 0.21 0.00 0.71 0.00 0.00 52.55 54.34 1uel s ASP 18 Cb -0.10 -2.34 1.35 0.00 1.01 0.00 0.00 42.92 42.85 1uel s ASP 18 CO 0.03 -0.31 2.11 1.55 0.21 0.00 0.00 175.17 178.76 1uel h PRO 19 N 7.69 0.00 0.00 8.23 0.13 -1.95 -2.28 132.00 143.82 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 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 1uel h PRO 19 CO 0.77 0.08 0.00 0.93 -0.23 0.00 0.00 178.00 179.55 1uel h GLU 20 N 0.00 0.00 0.00 0.86 4.39 -1.97 -2.51 114.58 115.35 1uel h GLU 20 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1uel h GLU 20 Cb 0.16 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.81 1uel h GLU 20 CO 0.01 0.00 0.00 0.39 -1.16 0.00 0.00 179.01 178.25 1uel n GLU 21 N -2.75 0.02 0.00 2.33 1.02 -0.86 -4.95 120.64 115.45 1uel n GLU 21 Ca 0.03 0.12 0.00 0.00 -0.02 0.00 0.00 57.16 57.28 1uel n GLU 21 Cb 0.36 -1.53 0.00 0.00 -0.02 0.00 0.00 31.44 30.25 1uel n GLU 21 CO 0.00 0.00 0.00 0.25 1.18 0.00 0.00 177.13 178.56 1uel n THR 22 N -1.56 0.00 0.00 2.62 -2.24 -1.23 -4.00 114.28 107.88 1uel n THR 22 Ca 0.05 0.00 0.08 0.00 -2.27 0.00 0.00 64.05 61.91 1uel n THR 22 Cb 0.28 0.00 0.48 0.00 -2.10 0.00 0.00 70.33 68.99 1uel n THR 22 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1uel h VAL 23 N 0.00 1.01 0.00 2.28 2.07 -1.39 -0.94 116.25 119.29 1uel h VAL 23 Ca 0.00 -0.15 -0.02 0.00 0.82 0.00 0.00 66.70 67.36 1uel h VAL 23 Cb 0.00 0.55 -0.00 0.00 -1.52 0.00 0.00 31.29 30.32 1uel h VAL 23 CO 0.00 0.08 -0.08 0.07 0.02 0.00 0.00 177.57 177.66 1uel h LYS 24 N 0.43 0.00 0.04 1.57 2.10 -1.26 -2.15 116.57 117.29 1uel h LYS 24 Ca 0.18 0.00 -0.23 0.00 -2.00 0.00 0.00 60.65 58.60 1uel h LYS 24 Cb 0.17 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.49 1uel h LYS 24 CO -0.04 0.08 -1.06 0.00 -2.00 0.00 0.00 179.45 176.43 1uel h ALA 25 N 1.92 0.30 -0.06 0.07 0.00 -1.31 -0.85 119.26 119.33 1uel h ALA 25 Ca -0.00 -0.87 0.03 0.00 0.00 0.00 0.00 54.91 54.06 1uel h ALA 25 Cb 0.18 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 1uel h ALA 25 CO 0.01 1.11 -0.11 1.25 0.00 0.00 0.00 179.25 181.52 1uel h LEU 26 N 0.04 -0.32 -0.83 0.00 5.85 -1.16 -0.67 115.31 118.21 1uel h LEU 26 Ca -0.05 0.06 0.12 0.00 0.84 0.00 0.00 57.88 58.84 1uel h LEU 26 Cb 1.79 0.15 -0.08 0.00 0.37 0.00 0.00 40.66 42.89 1uel h LEU 26 CO 0.15 -0.15 0.45 0.11 -0.34 0.00 0.00 178.44 178.66 1uel h LYS 27 N -0.15 0.68 -0.62 1.25 1.57 -1.46 -0.68 116.57 117.16 1uel h LYS 27 Ca 0.06 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1uel h LYS 27 Cb 0.24 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.36 1uel h LYS 27 CO -0.15 0.45 0.39 1.05 -0.57 0.00 0.00 179.45 180.62 1uel h GLU 28 N 0.70 0.83 -0.31 3.15 -0.00 -0.52 -0.09 114.58 118.35 1uel h GLU 28 Ca 0.42 -0.06 -0.02 0.00 -0.00 0.00 0.00 59.36 59.70 1uel h GLU 28 Cb 0.49 -0.18 -0.01 0.00 -0.00 0.00 0.00 28.75 29.05 1uel h GLU 28 CO -0.30 0.58 0.13 0.87 -0.00 0.00 0.00 179.01 180.28 1uel h LYS 29 N 0.84 0.46 -0.12 1.06 6.56 -0.73 -1.11 116.57 123.53 1uel h LYS 29 Ca 0.23 -0.08 0.02 0.00 -1.06 0.00 0.00 60.65 59.75 1uel h LYS 29 Cb -0.06 -0.08 -0.02 0.00 -0.57 0.00 0.00 32.23 31.51 1uel h LYS 29 CO -0.05 0.47 -0.01 0.82 -2.06 0.00 0.00 179.45 178.63 1uel h ILE 30 N 0.36 0.91 -0.23 1.86 2.04 -0.94 0.17 117.51 121.68 1uel h ILE 30 Ca 0.10 -0.01 0.05 0.00 1.00 0.00 0.00 64.86 66.00 1uel h ILE 30 Cb 0.18 0.87 -0.05 0.00 -0.74 0.00 0.00 36.82 37.08 1uel h ILE 30 CO -0.01 0.01 -0.07 -0.08 0.00 0.00 0.00 178.15 177.99 1uel h GLU 31 N 0.03 -0.02 -0.20 2.37 4.22 -0.96 -0.11 114.58 119.91 1uel h GLU 31 Ca 0.06 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.50 1uel h GLU 31 Cb 0.07 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.32 1uel h GLU 31 CO -0.10 -0.01 0.13 1.03 -2.18 0.00 0.00 179.01 177.87 1uel h SER 32 N -0.02 0.24 0.19 1.04 0.87 -0.96 -1.46 113.55 113.44 1uel h SER 32 Ca 0.12 -0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.64 1uel h SER 32 Cb 0.20 -0.06 0.00 0.00 -0.44 0.00 0.00 62.40 62.10 1uel h SER 32 CO -0.25 0.20 -0.09 -0.08 -0.53 0.00 0.00 176.83 176.07 1uel h GLU 33 N 0.26 -0.24 0.00 2.24 4.57 -0.85 -3.37 114.58 117.19 1uel h GLU 33 Ca 0.07 0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.27 1uel h GLU 33 Cb -0.00 0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.64 1uel h GLU 33 CO -0.01 0.16 -0.69 0.87 -1.18 0.00 0.00 179.01 178.15 1uel h LYS 34 N -0.77 0.00 -0.21 1.92 1.79 -1.10 -3.50 116.57 114.69 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 0.04 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.82 1uel n GLY 35 N 1.32 -0.02 0.40 3.86 0.00 -0.56 -4.75 105.19 105.44 1uel n GLY 35 Ca 0.03 -1.13 0.19 0.00 0.00 0.00 0.00 46.02 45.11 1uel n GLY 35 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1uel h LYS 36 N 0.00 0.27 -0.20 1.61 2.10 -1.70 -1.06 116.57 117.59 1uel h LYS 36 Ca 0.00 -0.02 -0.08 0.00 -2.00 0.00 0.00 60.65 58.55 1uel h LYS 36 Cb 0.00 -0.06 -0.01 0.00 -0.90 0.00 0.00 32.23 31.26 1uel h LYS 36 CO 0.00 0.18 -0.23 -0.44 -2.00 0.00 0.00 179.45 176.96 1uel h ASP 37 N 0.28 0.36 0.01 7.07 3.32 -1.91 -1.67 116.42 123.88 1uel h ASP 37 Ca 0.39 -0.11 -0.17 0.00 0.02 0.00 0.00 57.03 57.16 1uel h ASP 37 Cb 1.11 -0.10 -0.03 0.00 0.22 0.00 0.00 39.33 40.53 1uel h ASP 37 CO -0.10 0.59 -2.17 0.00 -1.72 0.00 0.00 179.24 175.84 1uel n ALA 38 N -2.48 2.19 -3.25 3.45 0.00 -1.01 -4.77 120.51 114.64 1uel n ALA 38 Ca -0.00 -0.90 -0.25 0.00 0.00 0.00 0.00 53.44 52.29 1uel n ALA 38 Cb 0.37 -0.49 -0.07 0.00 0.00 0.00 0.00 19.45 19.26 1uel n ALA 38 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.50 178.69 1uel n PHE 39 N -2.50 1.43 -2.81 0.00 3.01 -0.44 -4.99 117.46 111.17 1uel n PHE 39 Ca -0.18 -3.83 -0.40 0.00 1.01 0.00 0.00 57.45 54.06 1uel n PHE 39 Cb 0.85 -0.44 -0.06 0.00 -0.01 0.00 0.00 39.48 39.82 1uel n PHE 39 CO 0.00 0.00 0.00 -1.25 1.01 0.00 0.00 176.76 176.52 1uel s PRO 40 N -1.95 4.76 0.22 -1.08 0.04 -0.64 -3.93 135.00 132.42 1uel s PRO 40 Ca 0.38 1.40 -0.09 0.00 0.04 0.00 0.00 61.00 62.73 1uel s PRO 40 Cb 0.19 -3.29 0.32 0.00 0.04 0.00 0.00 34.50 31.76 1uel s PRO 40 CO -0.07 0.48 1.71 0.28 0.04 0.00 0.00 177.00 179.44 1uel h VAL 41 N 3.35 0.66 0.00 -0.36 2.07 -1.86 -0.16 116.25 119.95 1uel h VAL 41 Ca -0.45 -0.11 0.00 0.00 0.82 0.00 0.00 66.70 66.96 1uel h VAL 41 Cb 1.20 0.32 0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1uel h VAL 41 CO 0.68 0.06 0.00 0.00 0.02 0.00 0.00 177.57 178.33 1uel n ALA 42 N -2.56 1.98 0.00 1.67 0.00 -1.26 -3.22 120.51 117.11 1uel n ALA 42 Ca 0.10 -0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.45 1uel n ALA 42 Cb 0.33 -1.25 0.00 0.00 0.00 0.00 0.00 19.45 18.53 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 -0.00 0.30 3.75 0.00 0.00 -0.69 -2.35 105.19 106.20 1uel n GLY 43 Ca 0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 1uel n GLY 43 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1uel s GLN 44 N -1.06 4.35 0.11 1.61 2.00 -0.16 -0.87 119.66 125.64 1uel s GLN 44 Ca 0.00 2.19 0.10 0.00 -2.00 0.00 0.00 55.36 55.65 1uel s GLN 44 Cb 0.00 -3.11 -0.04 0.00 0.80 0.00 0.00 33.01 30.66 1uel s GLN 44 CO 0.00 -0.25 -0.25 0.15 -0.50 0.00 0.00 175.29 174.43 1uel s LYS 45 N -1.00 1.38 -0.07 1.67 -0.14 -0.08 -4.90 119.74 116.60 1uel s LYS 45 Ca 0.53 -1.27 0.00 0.00 -1.36 0.00 0.00 55.97 53.88 1uel s LYS 45 Cb -0.39 -1.78 0.02 0.00 -1.68 0.00 0.00 37.83 34.00 1uel s LYS 45 CO 0.46 0.43 -0.05 -1.17 -0.76 0.00 0.00 175.35 174.26 1uel s LEU 46 N -1.90 1.12 -0.09 3.17 1.98 -1.26 -1.79 118.68 119.91 1uel s LEU 46 Ca 0.12 -0.19 -0.01 0.00 -2.89 0.00 0.00 54.13 51.16 1uel s LEU 46 Cb -0.10 -0.61 0.03 0.00 0.66 0.00 0.00 46.19 46.16 1uel s LEU 46 CO 0.05 -0.10 -0.05 -0.63 -1.89 0.00 0.00 176.35 173.73 1uel s ILE 47 N 1.41 0.77 0.06 6.68 1.09 -0.22 -0.69 121.20 130.30 1uel s ILE 47 Ca -0.02 -0.13 0.06 0.00 -1.10 0.00 0.00 60.65 59.46 1uel s ILE 47 Cb -0.13 -0.83 -0.03 0.00 -1.06 0.00 0.00 42.46 40.40 1uel s ILE 47 CO -0.03 0.32 -0.17 -0.47 -0.10 0.00 0.00 174.94 174.49 1uel s TYR 48 N 1.74 1.50 -1.09 3.97 5.04 -0.76 -1.48 117.35 126.26 1uel s TYR 48 Ca 0.04 -0.40 0.00 0.00 -2.44 0.00 0.00 57.07 54.27 1uel s TYR 48 Cb -0.13 -0.86 0.00 0.00 0.35 0.00 0.00 41.96 41.33 1uel s TYR 48 CO -0.06 0.10 0.00 0.00 -1.34 0.00 0.00 175.55 174.24 1uel n ALA 49 N 1.52 -0.58 -1.18 3.97 0.00 -1.26 -0.98 120.51 122.01 1uel n ALA 49 Ca -0.19 0.13 -0.06 0.00 0.00 0.00 0.00 53.44 53.32 1uel n ALA 49 Cb 0.54 -1.39 -0.03 0.00 0.00 0.00 0.00 19.45 18.57 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 -0.59 0.85 3.06 0.00 0.00 -1.26 -5.05 105.19 102.20 1uel n GLY 50 Ca -0.13 -0.70 -0.26 0.00 0.00 0.00 0.00 46.02 44.93 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 -2.42 1.97 0.07 1.61 1.02 -0.15 -5.13 119.74 116.71 1uel s LYS 51 Ca 0.00 -0.50 -0.31 0.00 0.02 0.00 0.00 55.97 55.18 1uel s LYS 51 Cb 0.00 -1.59 -0.08 0.00 -0.52 0.00 0.00 37.83 35.65 1uel s LYS 51 CO 0.00 0.05 1.49 0.42 -0.92 0.00 0.00 175.35 176.40 1uel s ILE 52 N 0.62 3.26 0.24 2.17 1.01 -1.26 -1.83 121.20 125.40 1uel s ILE 52 Ca -0.15 0.79 -0.30 0.00 0.00 0.00 0.00 60.65 60.99 1uel s ILE 52 Cb -0.16 -3.50 -0.09 0.00 0.01 0.00 0.00 42.46 38.72 1uel s ILE 52 CO 0.05 0.02 1.07 -0.76 0.00 0.00 0.00 174.94 175.32 1uel s LEU 53 N 1.94 4.55 -0.09 2.97 1.43 0.13 -4.97 118.68 124.64 1uel s LEU 53 Ca 0.68 2.16 -0.30 0.00 -1.03 0.00 0.00 54.13 55.64 1uel s LEU 53 Cb -0.37 -3.62 -0.03 0.00 0.03 0.00 0.00 46.19 42.20 1uel s LEU 53 CO 0.30 -0.12 1.34 0.21 0.23 0.00 0.00 176.35 178.31 1uel s ASN 54 N -0.69 6.90 0.45 2.29 3.84 -1.26 -4.81 114.94 121.67 1uel s ASN 54 Ca 0.45 1.89 0.23 0.00 0.21 0.00 0.00 52.86 55.63 1uel s ASN 54 Cb -0.30 -2.55 1.22 0.00 -0.55 0.00 0.00 41.25 39.07 1uel s ASN 54 CO 0.38 -0.74 1.85 0.44 -2.79 0.00 0.00 177.10 176.23 1uel h ASP 55 N 8.19 0.28 -0.02 -4.21 5.19 -1.95 -2.12 116.42 121.77 1uel h ASP 55 Ca -0.32 0.04 0.00 0.00 -0.62 0.00 0.00 57.03 56.12 1uel h ASP 55 Cb 1.14 -0.01 0.00 0.00 0.18 0.00 0.00 39.33 40.64 1uel h ASP 55 CO 0.94 0.10 -0.36 -0.67 -3.12 0.00 0.00 179.24 176.12 1uel n ASP 56 N -4.45 2.25 -4.83 6.45 2.03 -1.26 -0.85 116.55 115.89 1uel n ASP 56 Ca 0.20 -1.62 -0.35 0.00 0.52 0.00 0.00 54.79 53.54 1uel n ASP 56 Cb 0.83 0.37 -0.06 0.00 -0.72 0.00 0.00 41.12 41.53 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 -2.34 4.73 0.57 5.18 2.01 -0.80 -4.88 115.64 120.12 1uel s THR 57 Ca 0.20 1.00 -0.17 0.00 0.31 0.00 0.00 61.69 63.04 1uel s THR 57 Cb 0.18 -3.77 -0.04 0.00 0.01 0.00 0.00 72.50 68.88 1uel s THR 57 CO 0.50 0.19 1.06 0.00 -0.69 0.00 0.00 174.62 175.67 1uel s ALA 58 N -1.54 2.76 0.41 7.40 0.00 -1.26 -2.22 121.76 127.31 1uel s ALA 58 Ca 0.41 0.44 0.14 0.00 0.00 0.00 0.00 51.96 52.95 1uel s ALA 58 Cb -0.15 -3.24 0.87 0.00 0.00 0.00 0.00 23.12 20.60 1uel s ALA 58 CO 0.20 -0.73 1.91 -0.07 0.00 0.00 0.00 175.76 177.08 1uel h LEU 59 N 0.64 0.00 -1.49 0.00 3.38 -1.76 -2.59 115.31 113.49 1uel h LEU 59 Ca -0.47 0.00 0.05 0.00 0.09 0.00 0.00 57.88 57.55 1uel h LEU 59 Cb 1.22 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.94 1uel h LEU 59 CO 0.58 0.27 0.40 0.50 0.09 0.00 0.00 178.44 180.28 1uel h LYS 60 N 0.00 0.62 0.00 1.13 3.11 -1.93 -2.77 116.57 116.73 1uel h LYS 60 Ca -0.00 -0.04 0.00 0.00 -2.81 0.00 0.00 60.65 57.80 1uel h LYS 60 Cb 0.48 -0.14 0.00 0.00 -1.00 0.00 0.00 32.23 31.57 1uel h LYS 60 CO 0.04 0.41 0.00 0.93 -2.81 0.00 0.00 179.45 178.02 1uel h GLU 61 N 0.64 0.00 -0.02 1.90 4.39 -1.85 -2.17 114.58 117.47 1uel h GLU 61 Ca 0.26 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.96 1uel h GLU 61 Cb 0.20 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.85 1uel h GLU 61 CO -0.07 0.00 -0.01 0.66 -1.16 0.00 0.00 179.01 178.43 1uel n TYR 62 N -2.69 0.00 -3.59 4.33 4.01 -1.05 -5.01 117.16 113.16 1uel n TYR 62 Ca -0.00 0.00 -0.26 0.00 -0.16 0.00 0.00 57.90 57.47 1uel n TYR 62 Cb 0.16 0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.18 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 0.84 -3.17 -1.74 -0.72 5.02 -0.82 -4.96 118.16 112.61 1uel n LYS 63 Ca 0.09 0.40 -0.39 0.00 -2.02 0.00 0.00 58.31 56.40 1uel n LYS 63 Cb 0.38 -5.10 0.04 0.00 -0.02 0.00 0.00 35.03 30.34 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 3.82 -4.47 -0.18 5.41 -1.25 -5.05 119.36 113.66 1uel n ILE 64 Ca 0.02 -0.50 -0.23 0.00 1.00 0.00 0.00 62.75 63.04 1uel n ILE 64 Cb 0.52 -1.65 -0.10 0.00 -0.71 0.00 0.00 39.64 37.70 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 -0.91 3.21 0.28 4.38 -1.08 -1.26 -4.95 116.67 116.34 1uel s ASP 65 Ca 0.72 -1.15 0.13 0.00 -0.52 0.00 0.00 52.55 51.73 1uel s ASP 65 Cb -0.42 -0.25 0.33 0.00 -1.46 0.00 0.00 42.92 41.12 1uel s ASP 65 CO 0.49 -0.22 1.57 -0.33 0.52 0.00 0.00 175.17 177.21 1uel h GLU 66 N 2.21 0.00 0.17 4.34 5.08 -1.97 -3.33 114.58 121.08 1uel h GLU 66 Ca -0.40 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 57.65 1uel h GLU 66 Cb 1.24 0.00 0.02 0.00 0.50 0.00 0.00 28.75 30.52 1uel h GLU 66 CO 0.67 0.58 -1.32 0.87 -1.00 0.00 0.00 179.01 178.81 1uel h LYS 67 N 0.00 0.45 -7.45 2.33 1.57 -1.97 -3.36 116.57 108.14 1uel h LYS 67 Ca -0.01 -0.72 -0.47 0.00 -1.87 0.00 0.00 60.65 57.59 1uel h LYS 67 Cb 1.19 0.26 0.13 0.00 0.08 0.00 0.00 32.23 33.88 1uel h LYS 67 CO 0.08 1.33 0.30 -0.80 -0.57 0.00 0.00 179.45 179.79 1uel s ASN 68 N -7.37 3.73 -0.01 0.86 -0.87 -1.25 -4.97 114.94 105.06 1uel s ASN 68 Ca -0.07 1.12 0.06 0.00 -1.57 0.00 0.00 52.86 52.39 1uel s ASN 68 Cb 0.06 -1.75 -0.03 0.00 -0.02 0.00 0.00 41.25 39.51 1uel s ASN 68 CO 0.92 -2.43 -0.18 0.72 -2.57 0.00 0.00 177.10 173.56 1uel s PHE 69 N -3.20 2.57 0.45 2.20 -0.12 -1.26 -3.75 117.98 114.87 1uel s PHE 69 Ca 0.63 -0.26 -0.02 0.00 -0.05 0.00 0.00 56.93 57.23 1uel s PHE 69 Cb -0.15 -1.54 -0.02 0.00 -0.63 0.00 0.00 43.02 40.68 1uel s PHE 69 CO 0.54 0.16 0.71 0.54 -0.05 0.00 0.00 175.22 177.11 1uel s VAL 70 N -0.77 4.53 -0.11 -2.49 0.11 0.08 -4.96 120.40 116.79 1uel s VAL 70 Ca 0.12 -0.21 -0.00 0.00 -2.93 0.00 0.00 61.98 58.96 1uel s VAL 70 Cb -0.10 -3.70 -0.02 0.00 -1.53 0.00 0.00 36.38 31.03 1uel s VAL 70 CO 0.02 -0.57 -0.10 -0.69 -3.33 0.00 0.00 175.10 170.43 1uel s VAL 71 N -2.61 3.37 -0.01 2.04 1.01 -0.55 -1.55 120.40 122.10 1uel s VAL 71 Ca 0.47 -0.57 0.08 0.00 0.00 0.00 0.00 61.98 61.96 1uel s VAL 71 Cb -0.10 -2.41 -0.02 0.00 0.00 0.00 0.00 36.38 33.85 1uel s VAL 71 CO 0.41 0.54 -0.24 0.54 0.00 0.00 0.00 175.10 176.34 1uel s VAL 72 N -0.03 1.93 0.25 2.92 0.11 -0.55 -1.06 120.40 123.97 1uel s VAL 72 Ca -0.02 -1.07 0.00 0.00 -2.93 0.00 0.00 61.98 57.96 1uel s VAL 72 Cb -0.14 -1.61 -0.03 0.00 -1.53 0.00 0.00 36.38 33.08 1uel s VAL 72 CO 0.03 0.52 0.23 0.00 -3.33 0.00 0.00 175.10 172.56 1uel s MET 73 N -0.65 1.45 -0.27 1.54 0.23 -0.74 -3.50 119.30 117.36 1uel s MET 73 Ca 0.09 -1.72 -0.01 0.00 -1.03 0.00 0.00 55.69 53.03 1uel s MET 73 Cb -0.09 0.32 0.08 0.00 -1.53 0.00 0.00 34.83 33.61 1uel s MET 73 CO -0.01 -0.52 0.06 0.54 -2.03 0.00 0.00 175.02 173.06 1uel s VAL 74 N -3.85 0.98 0.91 5.16 0.11 -1.26 -0.90 120.40 121.55 1uel s VAL 74 Ca 0.37 -1.23 -0.14 0.00 -2.93 0.00 0.00 61.98 58.05 1uel s VAL 74 Cb 0.04 -1.60 0.15 0.00 -1.53 0.00 0.00 36.38 33.44 1uel s VAL 74 CO 0.17 -0.47 1.21 0.42 -3.33 0.00 0.00 175.10 173.09 1uel s THR 75 N 1.59 1.97 -0.10 5.04 -4.23 -0.05 -4.97 115.64 114.88 1uel s THR 75 Ca 0.05 0.00 -0.30 0.00 -1.18 0.00 0.00 61.69 60.25 1uel s THR 75 Cb -0.18 -2.89 -0.08 0.00 1.34 0.00 0.00 72.50 70.69 1uel s THR 75 CO -0.17 0.00 2.07 0.29 -0.54 0.00 0.00 174.62 176.27 1uel n LYS 76 N -3.68 2.30 -0.65 3.99 4.76 -1.26 -4.71 118.16 118.91 1uel n LYS 76 Ca 0.10 0.77 -0.31 0.00 -2.87 0.00 0.00 58.31 56.00 1uel n LYS 76 Cb 0.60 -3.00 0.18 0.00 -1.84 0.00 0.00 35.03 30.97 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 7.91 -0.97 0.00 1.97 -0.02 -1.26 -4.89 135.00 137.73 1uel n PRO 77 Ca 0.26 -0.23 0.01 0.00 -2.02 0.00 0.00 63.50 61.51 1uel n PRO 77 Cb 0.39 -2.17 0.00 0.00 -0.02 0.00 0.00 33.50 31.71 1uel n PRO 77 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 1uel n LYS 78 N -3.71 1.17 0.00 -0.52 2.85 -0.99 -4.99 118.16 111.97 1uel n LYS 78 Ca 0.08 -0.43 0.00 0.00 -1.05 0.00 0.00 58.31 56.91 1uel n LYS 78 Cb 0.54 -0.90 0.00 0.00 -0.65 0.00 0.00 35.03 34.01 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1uel n ALA 79 N -0.21 0.00 -2.32 0.58 0.00 -1.26 -4.92 120.51 112.37 1uel n ALA 79 Ca 0.01 0.00 -0.17 0.00 0.00 0.00 0.00 53.44 53.28 1uel n ALA 79 Cb 0.03 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.38 1uel n ALA 79 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1uel s VAL 80 N 0.00 1.25 0.30 0.00 -7.23 -1.26 -4.94 120.40 108.51 1uel s VAL 80 Ca 0.00 -2.08 0.09 0.00 -1.81 0.00 0.00 61.98 58.19 1uel s VAL 80 Cb 0.00 -2.18 0.02 0.00 0.56 0.00 0.00 36.38 34.78 1uel s VAL 80 CO 0.00 -0.48 1.68 0.28 -0.31 0.00 0.00 175.10 176.27 1uel h SER 81 N 2.54 0.10 -4.23 4.85 0.02 -2.06 -3.45 113.55 111.32 1uel h SER 81 Ca -0.38 -0.05 -0.49 0.00 -0.84 0.00 0.00 61.79 60.04 1uel h SER 81 Cb 1.21 -0.03 0.07 0.00 0.14 0.00 0.00 62.40 63.80 1uel h SER 81 CO 0.64 0.59 0.34 0.42 -1.14 0.00 0.00 176.83 177.68 1uel s THR 82 N -3.90 3.64 0.31 -2.27 -4.23 -1.26 -5.05 115.64 102.88 1uel s THR 82 Ca -0.03 0.37 -0.29 0.00 -1.18 0.00 0.00 61.69 60.57 1uel s THR 82 Cb 0.13 -3.50 -0.13 0.00 1.34 0.00 0.00 72.50 70.34 1uel s THR 82 CO 0.76 -0.62 1.23 -2.65 -0.54 0.00 0.00 174.62 172.79 1uel n PRO 83 N -2.86 1.88 -3.94 3.99 -0.02 -1.26 -5.03 135.00 127.76 1uel n PRO 83 Ca 0.06 0.66 -0.09 0.00 -2.02 0.00 0.00 63.50 62.12 1uel n PRO 83 Cb 0.57 -2.19 -0.09 0.00 -0.02 0.00 0.00 33.50 31.77 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 -0.92 0.01 -2.00 3.55 0.00 -1.26 -5.06 121.76 116.08 1uel s ALA 84 Ca 0.58 -0.74 0.14 0.00 0.00 0.00 0.00 51.96 51.95 1uel s ALA 84 Cb -0.62 0.35 0.85 0.00 0.00 0.00 0.00 23.12 23.70 1uel s ALA 84 CO 0.60 -0.41 1.48 -0.35 0.00 0.00 0.00 175.76 177.08 1uel n PRO 85 N 0.26 0.91 -2.00 0.00 -0.04 -1.26 -4.76 135.00 128.12 1uel n PRO 85 Ca -0.16 0.00 -0.37 0.00 -0.04 0.00 0.00 63.50 62.92 1uel n PRO 85 Cb 0.61 -1.24 -0.03 0.00 -0.04 0.00 0.00 33.50 32.79 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1uel s ALA 86 N -2.00 2.08 -0.35 0.55 0.00 -1.26 -4.88 121.76 115.90 1uel s ALA 86 Ca 0.21 -0.65 0.26 0.00 0.00 0.00 0.00 51.96 51.78 1uel s ALA 86 Cb 0.10 -4.33 1.07 0.00 0.00 0.00 0.00 23.12 19.96 1uel s ALA 86 CO 0.17 -4.02 1.77 1.79 0.00 0.00 0.00 175.76 175.47 1uel h THR 87 N 6.98 0.00 -0.56 0.00 1.35 -2.03 -3.47 112.91 115.19 1uel h THR 87 Ca -0.24 -0.29 -0.16 0.00 -0.55 0.00 0.00 66.41 65.17 1uel h THR 87 Cb 1.16 1.09 -0.06 0.00 -1.73 0.00 0.00 68.15 68.61 1uel h THR 87 CO 1.21 0.00 -0.14 -0.11 -0.25 0.00 0.00 175.52 176.23 1uel n LEU 88 N -2.43 -0.13 -2.32 3.87 7.94 -1.26 -3.12 117.00 119.55 1uel n LEU 88 Ca 0.02 0.19 -0.13 0.00 -1.11 0.00 0.00 56.01 54.98 1uel n LEU 88 Cb 0.25 -2.22 -0.01 0.00 0.53 0.00 0.00 43.42 41.96 1uel n LEU 88 CO 0.21 -0.83 -0.16 1.21 -1.11 0.00 0.00 177.39 176.71 1uel n GLU 89 N -0.55 -2.07 -0.89 1.96 2.13 -1.26 -4.98 120.64 114.97 1uel n GLU 89 Ca -0.08 0.66 -0.29 0.00 0.66 0.00 0.00 57.16 58.11 1uel n GLU 89 Cb 0.47 -5.22 0.19 0.00 0.27 0.00 0.00 31.44 27.14 1uel n GLU 89 CO 0.00 0.00 0.00 -3.38 -0.41 0.00 0.00 177.13 173.34 1uel s HIS 90 N -2.60 1.83 0.05 4.31 -3.43 -1.18 -5.10 115.29 109.18 1uel s HIS 90 Ca 0.00 1.25 -0.05 0.00 -0.80 0.00 0.00 55.06 55.46 1uel s HIS 90 Cb 0.00 -3.18 -0.02 0.00 -1.43 0.00 0.00 32.58 27.95 1uel s HIS 90 CO 0.00 -3.08 0.09 -3.38 -2.00 0.00 0.00 174.74 166.37 1uel s HIS 91 N -2.73 0.27 -2.00 0.38 -3.43 -1.26 -5.07 115.29 101.44 1uel s HIS 91 Ca 0.66 -0.66 0.14 0.00 -0.80 0.00 0.00 55.06 54.39 1uel s HIS 91 Cb -0.21 -0.18 0.81 0.00 -1.43 0.00 0.00 32.58 31.57 1uel s HIS 91 CO 0.60 -0.42 1.23 0.72 -2.00 0.00 0.00 174.74 174.88 1uel n HIS 92 N 0.39 0.00 0.42 0.38 8.25 -1.26 -3.39 115.22 120.01 1uel n HIS 92 Ca -0.17 0.00 0.05 0.00 -0.26 0.00 0.00 57.72 57.34 1uel n HIS 92 Cb 0.60 0.00 0.23 0.00 1.12 0.00 0.00 29.99 31.94 1uel n HIS 92 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1uel n HIS 93 N -0.97 0.00 -0.52 4.41 8.25 -1.26 -4.81 115.22 120.32 1uel n HIS 93 Ca 0.10 0.00 -0.28 0.00 -0.26 0.00 0.00 57.72 57.28 1uel n HIS 93 Cb 0.05 -0.37 0.26 0.00 1.12 0.00 0.00 29.99 31.05 1uel n HIS 93 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 1uel s HIS 94 N -2.74 1.02 -1.90 4.41 -3.43 -1.22 -5.33 115.29 106.10 1uel s HIS 94 Ca 0.08 1.04 0.00 0.00 -0.80 0.00 0.00 55.06 55.38 1uel s HIS 94 Cb 0.07 -3.06 0.00 0.00 -1.43 0.00 0.00 32.58 28.16 1uel s HIS 94 CO 0.16 -4.12 0.48 0.72 -2.00 0.00 0.00 174.74 169.97