#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 3.68 -0.05 3.17 -0.21 -1.26 -0.73 119.66 124.26 1uel s GLN 2 Ca 0.00 -1.73 -0.30 0.00 0.02 0.00 0.00 55.36 53.36 1uel s GLN 2 Cb 0.00 -5.07 -0.05 0.00 1.00 0.00 0.00 33.01 28.89 1uel s GLN 2 CO 0.00 -1.90 1.56 0.08 -2.12 0.00 0.00 175.29 172.91 1uel s VAL 3 N 3.16 3.66 0.27 1.09 1.01 -0.12 -4.57 120.40 124.91 1uel s VAL 3 Ca 0.38 0.86 -0.29 0.00 0.00 0.00 0.00 61.98 62.94 1uel s VAL 3 Cb -0.03 -3.56 -0.09 0.00 0.00 0.00 0.00 36.38 32.70 1uel s VAL 3 CO -0.08 -0.06 0.96 -0.89 0.00 0.00 0.00 175.10 175.04 1uel s THR 4 N 3.61 4.03 0.16 3.92 2.01 -1.26 -1.00 115.64 127.11 1uel s THR 4 Ca 0.69 1.92 0.11 0.00 0.31 0.00 0.00 61.69 64.72 1uel s THR 4 Cb -0.32 -4.17 -0.04 0.00 0.01 0.00 0.00 72.50 67.98 1uel s THR 4 CO 0.27 0.37 -0.25 -0.76 -0.69 0.00 0.00 174.62 173.56 1uel s LEU 5 N -1.51 2.42 -0.07 4.42 1.43 0.25 -0.85 118.68 124.77 1uel s LEU 5 Ca 0.45 -0.77 0.00 0.00 -1.03 0.00 0.00 54.13 52.78 1uel s LEU 5 Cb -0.25 -1.24 0.02 0.00 0.03 0.00 0.00 46.19 44.75 1uel s LEU 5 CO 0.31 0.15 -0.06 -0.75 0.23 0.00 0.00 176.35 176.23 1uel s LYS 6 N -2.33 1.15 0.65 1.70 2.20 -0.61 -1.70 119.74 120.79 1uel s LYS 6 Ca 0.17 -0.17 -0.09 0.00 -0.36 0.00 0.00 55.97 55.53 1uel s LYS 6 Cb -0.09 -1.17 0.01 0.00 -1.51 0.00 0.00 37.83 35.07 1uel s LYS 6 CO 0.08 -0.15 1.01 0.95 -0.36 0.00 0.00 175.35 176.88 1uel s THR 7 N 1.27 3.56 0.10 3.43 -4.23 0.11 -1.77 115.64 118.11 1uel s THR 7 Ca -0.05 0.26 0.31 0.00 -1.18 0.00 0.00 61.69 61.03 1uel s THR 7 Cb -0.14 -3.46 0.35 0.00 1.34 0.00 0.00 72.50 70.59 1uel s THR 7 CO -0.02 -0.55 1.94 -0.07 -0.54 0.00 0.00 174.62 175.37 1uel h LEU 8 N -0.43 0.00 0.00 4.79 3.38 -1.89 -1.97 115.31 119.19 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 1.25 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.00 1uel h LEU 8 CO 0.62 0.06 0.00 0.00 0.09 0.00 0.00 178.44 179.21 1uel n GLN 9 N -3.18 0.81 -1.69 1.13 6.02 -1.26 -4.89 117.38 114.32 1uel n GLN 9 Ca 0.01 0.00 -0.15 0.00 -0.01 0.00 0.00 57.00 56.84 1uel n GLN 9 Cb 0.34 -1.20 -0.05 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 -0.70 -1.12 -2.97 -1.09 3.00 -0.74 -5.03 117.38 108.73 1uel n GLN 10 Ca 0.08 0.96 -0.28 0.00 -0.01 0.00 0.00 57.00 57.75 1uel n GLN 10 Cb 0.03 -5.17 -0.02 0.00 0.00 0.00 0.00 30.24 25.08 1uel n GLN 10 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.06 176.41 1uel s GLN 11 N -3.73 3.63 0.02 -1.09 -0.21 -1.26 -4.87 119.66 112.15 1uel s GLN 11 Ca 0.00 0.16 0.03 0.00 0.02 0.00 0.00 55.36 55.57 1uel s GLN 11 Cb 0.00 -2.48 -0.02 0.00 1.00 0.00 0.00 33.01 31.51 1uel s GLN 11 CO 0.00 -0.01 -0.09 0.95 -2.12 0.00 0.00 175.29 174.02 1uel s THR 12 N -2.42 0.69 0.33 -0.19 -4.23 -1.26 -0.71 115.64 107.85 1uel s THR 12 Ca 0.47 -0.72 -0.01 0.00 -1.18 0.00 0.00 61.69 60.25 1uel s THR 12 Cb -0.10 -0.65 -0.01 0.00 1.34 0.00 0.00 72.50 73.08 1uel s THR 12 CO 0.36 -0.05 0.42 -0.36 -0.54 0.00 0.00 174.62 174.45 1uel s PHE 13 N -0.71 1.19 0.07 3.99 0.08 -0.69 -5.00 117.98 116.90 1uel s PHE 13 Ca -0.01 -1.36 0.03 0.00 0.12 0.00 0.00 56.93 55.71 1uel s PHE 13 Cb -0.06 -0.22 -0.03 0.00 -0.57 0.00 0.00 43.02 42.13 1uel s PHE 13 CO 0.00 -1.06 -0.09 -1.59 -0.10 0.00 0.00 175.22 172.38 1uel s LYS 14 N -3.21 0.72 -0.12 0.44 -2.85 -1.26 -0.58 119.74 112.88 1uel s LYS 14 Ca 0.33 -1.00 -0.03 0.00 -1.00 0.00 0.00 55.97 54.27 1uel s LYS 14 Cb 0.00 -0.45 0.04 0.00 -2.06 0.00 0.00 37.83 35.37 1uel s LYS 14 CO 0.21 0.07 0.04 0.42 0.10 0.00 0.00 175.35 176.20 1uel s ILE 15 N -2.01 0.24 -0.44 3.79 -1.09 -0.17 -4.96 121.20 116.56 1uel s ILE 15 Ca -0.01 -0.09 -0.29 0.00 -2.23 0.00 0.00 60.65 58.04 1uel s ILE 15 Cb -0.06 -0.63 0.01 0.00 -1.58 0.00 0.00 42.46 40.21 1uel s ILE 15 CO -0.00 -0.01 1.39 -0.62 -1.23 0.00 0.00 174.94 174.46 1uel s ASP 16 N 2.01 6.34 0.11 3.58 2.15 -1.26 -0.94 116.67 128.66 1uel s ASP 16 Ca 0.03 0.72 0.07 0.00 0.43 0.00 0.00 52.55 53.80 1uel s ASP 16 Cb -0.14 -2.54 -0.04 0.00 -0.30 0.00 0.00 42.92 39.90 1uel s ASP 16 CO -0.07 -1.45 -0.18 -0.51 -0.17 0.00 0.00 175.17 172.79 1uel s ILE 17 N 5.43 1.56 -0.22 4.11 1.10 0.09 -4.84 121.20 128.43 1uel s ILE 17 Ca 0.59 -1.61 -0.25 0.00 -0.51 0.00 0.00 60.65 58.86 1uel s ILE 17 Cb -0.12 -1.53 -0.01 0.00 0.15 0.00 0.00 42.46 40.95 1uel s ILE 17 CO 0.32 -0.20 0.86 -0.62 -2.11 0.00 0.00 174.94 173.18 1uel s ASP 18 N -2.13 6.91 0.48 4.50 -1.08 -1.26 -0.51 116.67 123.57 1uel s ASP 18 Ca 0.07 1.12 0.31 0.00 -0.52 0.00 0.00 52.55 53.54 1uel s ASP 18 Cb -0.08 -2.46 1.24 0.00 -1.46 0.00 0.00 42.92 40.16 1uel s ASP 18 CO 0.04 -0.50 1.91 1.55 0.52 0.00 0.00 175.17 178.69 1uel h PRO 19 N 7.54 0.00 0.00 4.34 0.13 -1.98 -2.54 132.00 139.48 1uel h PRO 19 Ca -0.24 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.87 1uel h PRO 19 Cb 1.10 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.23 1uel h PRO 19 CO 0.87 0.00 -0.07 0.93 -0.23 0.00 0.00 178.00 179.50 1uel h GLU 20 N 0.00 0.00 -7.83 0.86 4.39 -1.98 -2.81 114.58 107.21 1uel h GLU 20 Ca 0.00 0.00 -0.44 0.00 0.34 0.00 0.00 59.36 59.26 1uel h GLU 20 Cb 0.51 0.00 0.17 0.00 -0.10 0.00 0.00 28.75 29.32 1uel h GLU 20 CO 0.00 0.07 0.42 -1.21 -1.16 0.00 0.00 179.01 177.13 1uel s GLU 21 N -3.36 0.54 0.53 2.33 0.41 -0.96 -4.83 118.70 113.36 1uel s GLU 21 Ca 0.04 -0.48 0.09 0.00 -0.41 0.00 0.00 54.97 54.22 1uel s GLU 21 Cb 0.07 -1.85 0.06 0.00 -1.78 0.00 0.00 34.13 30.63 1uel s GLU 21 CO 0.64 -2.47 0.69 0.95 -0.49 0.00 0.00 175.26 174.57 1uel s THR 22 N -3.90 2.32 0.41 3.63 -4.23 -1.26 -1.93 115.64 110.67 1uel s THR 22 Ca 0.75 -1.06 0.08 0.00 -1.18 0.00 0.00 61.69 60.28 1uel s THR 22 Cb -0.03 -2.38 0.28 0.00 1.34 0.00 0.00 72.50 71.71 1uel s THR 22 CO 0.53 0.00 2.03 0.58 -0.54 0.00 0.00 174.62 177.23 1uel h VAL 23 N 0.37 1.05 -0.16 2.29 2.07 -1.43 -1.07 116.25 119.36 1uel h VAL 23 Ca -0.33 -0.19 -0.02 0.00 0.82 0.00 0.00 66.70 66.98 1uel h VAL 23 Cb 1.29 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 31.51 1uel h VAL 23 CO 0.44 0.10 0.02 0.50 0.02 0.00 0.00 177.57 178.65 1uel h LYS 24 N 0.54 0.23 -0.10 1.57 3.64 -1.54 -0.58 116.57 120.34 1uel h LYS 24 Ca 0.19 -0.03 -0.21 0.00 -1.27 0.00 0.00 60.65 59.33 1uel h LYS 24 Cb 0.09 -0.04 0.01 0.00 -0.41 0.00 0.00 32.23 31.87 1uel h LYS 24 CO -0.05 0.24 -0.80 0.00 -2.27 0.00 0.00 179.45 176.57 1uel h ALA 25 N 1.80 0.40 -0.06 5.00 0.00 -1.52 0.10 119.26 124.98 1uel h ALA 25 Ca 0.06 -0.62 0.03 0.00 0.00 0.00 0.00 54.91 54.38 1uel h ALA 25 Cb 0.13 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.85 1uel h ALA 25 CO -0.00 0.72 -0.19 1.25 0.00 0.00 0.00 179.25 181.04 1uel h LEU 26 N 0.41 -0.57 -0.70 0.00 5.85 -0.92 -1.40 115.31 117.98 1uel h LEU 26 Ca -0.05 0.09 0.14 0.00 0.84 0.00 0.00 57.88 58.89 1uel h LEU 26 Cb 1.41 0.25 -0.10 0.00 0.37 0.00 0.00 40.66 42.60 1uel h LEU 26 CO 0.15 -0.25 0.21 0.11 -0.34 0.00 0.00 178.44 178.33 1uel h LYS 27 N -0.27 0.33 -0.70 1.25 1.57 -1.12 -1.46 116.57 116.17 1uel h LYS 27 Ca 0.08 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.85 1uel h LYS 27 Cb 0.38 -0.07 -0.04 0.00 0.08 0.00 0.00 32.23 32.58 1uel h LYS 27 CO -0.22 0.22 0.45 1.05 -0.57 0.00 0.00 179.45 180.38 1uel h GLU 28 N 0.34 0.88 -0.46 3.15 4.11 -0.25 0.54 114.58 122.89 1uel h GLU 28 Ca 0.38 -0.05 -0.06 0.00 0.07 0.00 0.00 59.36 59.70 1uel h GLU 28 Cb 0.59 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.62 1uel h GLU 28 CO -0.43 0.58 0.05 0.87 0.07 0.00 0.00 179.01 180.16 1uel h LYS 29 N 0.91 0.78 -0.18 1.06 1.79 -0.91 0.84 116.57 120.86 1uel h LYS 29 Ca 0.27 -0.22 0.01 0.00 -2.18 0.00 0.00 60.65 58.53 1uel h LYS 29 Cb -0.05 -0.08 -0.02 0.00 -1.58 0.00 0.00 32.23 30.50 1uel h LYS 29 CO -0.08 0.81 0.08 0.82 -1.08 0.00 0.00 179.45 179.99 1uel h ILE 30 N 0.64 0.98 -0.39 1.86 2.04 -0.97 0.01 117.51 121.68 1uel h ILE 30 Ca 0.14 -0.06 0.01 0.00 1.00 0.00 0.00 64.86 65.95 1uel h ILE 30 Cb 0.42 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 1uel h ILE 30 CO 0.01 0.03 0.24 -0.08 0.00 0.00 0.00 178.15 178.35 1uel h GLU 31 N 0.17 0.47 -0.44 2.37 4.22 -0.83 -0.15 114.58 120.39 1uel h GLU 31 Ca 0.07 -0.03 0.05 0.00 0.08 0.00 0.00 59.36 59.53 1uel h GLU 31 Cb 0.03 -0.11 -0.04 0.00 0.50 0.00 0.00 28.75 29.13 1uel h GLU 31 CO -0.06 0.31 0.19 1.03 -2.18 0.00 0.00 179.01 178.29 1uel h SER 32 N 0.48 0.24 0.20 1.04 0.87 -0.56 -0.29 113.55 115.53 1uel h SER 32 Ca 0.15 0.04 -0.01 0.00 -1.23 0.00 0.00 61.79 60.74 1uel h SER 32 Cb -0.02 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.95 1uel h SER 32 CO -0.06 0.17 -0.10 -0.08 -0.53 0.00 0.00 176.83 176.24 1uel h GLU 33 N 0.38 -0.26 0.00 2.24 4.57 -0.87 -3.38 114.58 117.26 1uel h GLU 33 Ca 0.20 0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.40 1uel h GLU 33 Cb 0.16 0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.81 1uel h GLU 33 CO -0.18 0.07 -0.51 0.87 -1.18 0.00 0.00 179.01 178.08 1uel h LYS 34 N -0.97 0.00 0.00 1.92 1.79 -1.08 -3.50 116.57 114.72 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 0.45 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.10 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 1.23 0.18 0.27 3.86 0.00 -0.12 -4.49 105.19 106.13 1uel n GLY 35 Ca 0.03 -1.55 0.12 0.00 0.00 0.00 0.00 46.02 44.62 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 0.00 1.61 1.57 -1.81 -0.94 116.57 117.00 1uel h LYS 36 Ca 0.00 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.73 1uel h LYS 36 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1uel h LYS 36 CO 0.00 0.09 -0.25 -0.44 -0.57 0.00 0.00 179.45 178.28 1uel h ASP 37 N 0.00 0.00 0.00 0.86 3.32 -1.94 -3.17 116.42 115.49 1uel h ASP 37 Ca -0.00 0.00 -0.42 0.00 0.02 0.00 0.00 57.03 56.63 1uel h ASP 37 Cb 0.22 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 39.70 1uel h ASP 37 CO 0.01 0.25 -2.42 0.00 -1.72 0.00 0.00 179.24 175.36 1uel n ALA 38 N -2.44 1.37 -3.29 3.45 0.00 -0.80 -4.89 120.51 113.91 1uel n ALA 38 Ca -0.02 -1.02 -0.25 0.00 0.00 0.00 0.00 53.44 52.15 1uel n ALA 38 Cb 0.32 0.13 -0.08 0.00 0.00 0.00 0.00 19.45 19.81 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 -3.97 -0.14 -2.37 0.00 3.72 -0.42 -4.96 117.46 109.32 1uel n PHE 39 Ca -0.49 -3.55 -0.36 0.00 -0.05 0.00 0.00 57.45 53.00 1uel n PHE 39 Cb 0.88 -0.19 -0.02 0.00 -0.94 0.00 0.00 39.48 39.21 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 -0.92 3.78 0.19 -1.08 0.04 -1.20 -3.86 135.00 131.96 1uel s PRO 40 Ca 0.34 1.62 -0.13 0.00 0.04 0.00 0.00 61.00 62.88 1uel s PRO 40 Cb 0.12 -2.32 0.19 0.00 0.04 0.00 0.00 34.50 32.53 1uel s PRO 40 CO -0.13 -0.49 1.72 0.28 0.04 0.00 0.00 177.00 178.42 1uel h VAL 41 N 1.78 0.75 -0.23 -0.36 2.07 -1.92 0.30 116.25 118.63 1uel h VAL 41 Ca -0.49 -0.09 -0.08 0.00 0.82 0.00 0.00 66.70 66.86 1uel h VAL 41 Cb 1.24 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 31.46 1uel h VAL 41 CO 0.60 0.05 -0.21 0.00 0.02 0.00 0.00 177.57 178.03 1uel h ALA 42 N 1.37 1.21 0.14 1.67 0.00 -1.89 -3.19 119.26 118.58 1uel h ALA 42 Ca 0.25 -0.31 -0.29 0.00 0.00 0.00 0.00 54.91 54.56 1uel h ALA 42 Cb 0.32 -0.12 0.02 0.00 0.00 0.00 0.00 17.79 18.01 1uel h ALA 42 CO -0.31 0.51 -1.27 0.78 0.00 0.00 0.00 179.25 178.97 1uel h GLY 43 N 0.97 0.46 -2.41 0.00 0.00 -1.63 -3.47 103.07 96.99 1uel h GLY 43 Ca 0.06 -1.08 -0.56 0.00 0.00 0.00 0.00 47.33 45.75 1uel h GLY 43 CO 0.04 0.95 0.04 -1.06 0.00 0.00 0.00 176.54 176.51 1uel n GLN 44 N -3.64 0.63 -3.97 4.80 6.02 0.02 -0.88 117.38 120.36 1uel n GLN 44 Ca -0.11 0.26 -0.09 0.00 -0.01 0.00 0.00 57.00 57.05 1uel n GLN 44 Cb 1.02 -2.14 -0.11 0.00 1.02 0.00 0.00 30.24 30.03 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 -3.02 0.39 -0.08 -1.09 -0.14 0.12 -4.83 119.74 111.09 1uel s LYS 45 Ca 0.74 -0.66 -0.01 0.00 -1.36 0.00 0.00 55.97 54.68 1uel s LYS 45 Cb -0.37 0.14 0.03 0.00 -1.68 0.00 0.00 37.83 35.94 1uel s LYS 45 CO 0.50 -0.07 -0.03 -0.51 -0.76 0.00 0.00 175.35 174.47 1uel s LEU 46 N -1.67 0.88 -0.09 3.17 2.01 -1.26 -1.82 118.68 119.90 1uel s LEU 46 Ca -0.12 -0.17 0.00 0.00 0.01 0.00 0.00 54.13 53.85 1uel s LEU 46 Cb -0.07 -0.59 0.02 0.00 0.01 0.00 0.00 46.19 45.57 1uel s LEU 46 CO -0.02 -0.15 -0.07 -0.63 1.01 0.00 0.00 176.35 176.49 1uel s ILE 47 N 1.75 0.91 0.05 -0.59 1.09 -0.27 -0.53 121.20 123.61 1uel s ILE 47 Ca 0.03 -0.26 0.04 0.00 -1.10 0.00 0.00 60.65 59.36 1uel s ILE 47 Cb -0.13 -0.93 -0.02 0.00 -1.06 0.00 0.00 42.46 40.32 1uel s ILE 47 CO -0.06 0.34 -0.12 -0.47 -0.10 0.00 0.00 174.94 174.53 1uel s TYR 48 N 1.43 1.01 -1.08 3.97 5.04 -0.54 -1.41 117.35 125.76 1uel s TYR 48 Ca -0.01 -0.40 0.00 0.00 -2.44 0.00 0.00 57.07 54.22 1uel s TYR 48 Cb -0.13 -0.59 0.00 0.00 0.35 0.00 0.00 41.96 41.59 1uel s TYR 48 CO -0.04 0.01 0.00 0.00 -1.34 0.00 0.00 175.55 174.17 1uel n ALA 49 N 1.68 -0.45 -1.15 3.97 0.00 -1.26 -0.87 120.51 122.43 1uel n ALA 49 Ca -0.20 0.14 -0.05 0.00 0.00 0.00 0.00 53.44 53.33 1uel n ALA 49 Cb 0.55 -1.30 -0.02 0.00 0.00 0.00 0.00 19.45 18.67 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 -0.46 0.77 3.16 0.00 0.00 -1.26 -5.05 105.19 102.34 1uel n GLY 50 Ca -0.12 -0.62 -0.26 0.00 0.00 0.00 0.00 46.02 45.02 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 -2.17 1.61 0.02 1.61 1.02 -0.05 -5.13 119.74 116.65 1uel s LYS 51 Ca 0.00 -0.63 -0.30 0.00 0.02 0.00 0.00 55.97 55.06 1uel s LYS 51 Cb 0.00 -1.48 -0.06 0.00 -0.52 0.00 0.00 37.83 35.78 1uel s LYS 51 CO 0.00 0.32 1.36 0.42 -0.92 0.00 0.00 175.35 176.53 1uel s ILE 52 N -0.21 3.71 0.16 2.17 1.01 -1.26 -1.47 121.20 125.31 1uel s ILE 52 Ca 0.02 1.14 -0.30 0.00 0.00 0.00 0.00 60.65 61.51 1uel s ILE 52 Cb -0.09 -3.73 -0.08 0.00 0.01 0.00 0.00 42.46 38.57 1uel s ILE 52 CO 0.01 0.02 1.22 -0.76 0.00 0.00 0.00 174.94 175.43 1uel s LEU 53 N 2.01 4.43 -0.05 2.97 1.43 0.31 -4.96 118.68 124.81 1uel s LEU 53 Ca 0.63 2.22 -0.30 0.00 -1.03 0.00 0.00 54.13 55.65 1uel s LEU 53 Cb -0.32 -3.60 -0.04 0.00 0.03 0.00 0.00 46.19 42.27 1uel s LEU 53 CO 0.27 -0.43 1.28 0.21 0.23 0.00 0.00 176.35 177.91 1uel s ASN 54 N 0.39 6.97 0.25 2.29 2.47 -1.26 -4.76 114.94 121.29 1uel s ASN 54 Ca 0.55 1.89 -0.05 0.00 0.42 0.00 0.00 52.86 55.68 1uel s ASN 54 Cb -0.33 -2.56 0.49 0.00 -1.45 0.00 0.00 41.25 37.41 1uel s ASN 54 CO 0.35 -0.65 1.66 0.44 -3.72 0.00 0.00 177.10 175.18 1uel h ASP 55 N 7.71 -0.13 0.90 -4.21 5.19 -1.95 -1.85 116.42 122.08 1uel h ASP 55 Ca -0.34 0.17 0.00 0.00 -0.62 0.00 0.00 57.03 56.24 1uel h ASP 55 Cb 1.16 0.27 0.00 0.00 0.18 0.00 0.00 39.33 40.94 1uel h ASP 55 CO 0.90 -0.12 -0.34 -0.67 -3.12 0.00 0.00 179.24 175.90 1uel n ASP 56 N -5.24 0.50 -4.78 6.45 2.03 -1.26 -1.44 116.55 112.80 1uel n ASP 56 Ca 0.15 0.18 -0.38 0.00 0.52 0.00 0.00 54.79 55.26 1uel n ASP 56 Cb 0.50 -0.13 -0.06 0.00 -0.72 0.00 0.00 41.12 40.71 1uel n ASP 56 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 1uel s THR 57 N -3.07 4.34 0.51 5.18 2.01 -0.69 -4.88 115.64 119.04 1uel s THR 57 Ca 0.10 1.69 -0.19 0.00 0.31 0.00 0.00 61.69 63.60 1uel s THR 57 Cb 0.16 -4.09 -0.07 0.00 0.01 0.00 0.00 72.50 68.51 1uel s THR 57 CO 0.65 0.40 1.06 0.00 -0.69 0.00 0.00 174.62 176.03 1uel s ALA 58 N -1.30 2.82 0.33 7.40 0.00 -1.26 -2.38 121.76 127.36 1uel s ALA 58 Ca 0.40 0.61 0.04 0.00 0.00 0.00 0.00 51.96 53.01 1uel s ALA 58 Cb -0.21 -3.27 0.59 0.00 0.00 0.00 0.00 23.12 20.23 1uel s ALA 58 CO 0.26 -0.47 1.87 -0.07 0.00 0.00 0.00 175.76 177.34 1uel h LEU 59 N 1.31 0.51 -2.14 0.00 3.38 -1.42 -2.12 115.31 114.84 1uel h LEU 59 Ca -0.49 -0.09 0.07 0.00 0.09 0.00 0.00 57.88 57.45 1uel h LEU 59 Cb 1.23 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.83 1uel h LEU 59 CO 0.58 0.57 0.29 0.07 0.09 0.00 0.00 178.44 180.05 1uel h LYS 60 N 0.53 0.00 0.00 1.13 2.10 -1.77 -1.68 116.57 116.88 1uel h LYS 60 Ca 0.11 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.76 1uel h LYS 60 Cb 0.32 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.65 1uel h LYS 60 CO 0.01 0.00 -0.04 0.93 -2.00 0.00 0.00 179.45 178.35 1uel h GLU 61 N 0.00 0.00 -0.01 0.07 4.39 -1.71 -3.12 114.58 114.20 1uel h GLU 61 Ca 0.12 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.82 1uel h GLU 61 Cb 0.70 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.35 1uel h GLU 61 CO -0.00 0.04 -0.44 0.66 -1.16 0.00 0.00 179.01 178.10 1uel n TYR 62 N -3.14 0.00 -4.30 4.33 4.01 -0.65 -5.02 117.16 112.39 1uel n TYR 62 Ca 0.01 0.00 -0.36 0.00 -0.16 0.00 0.00 57.90 57.39 1uel n TYR 62 Cb 0.36 0.00 -0.06 0.00 -0.31 0.00 0.00 39.34 39.33 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 -0.49 -2.01 -1.74 -0.72 0.00 -1.11 -4.93 118.16 107.15 1uel n LYS 63 Ca 0.05 0.25 -0.41 0.00 0.00 0.00 0.00 58.31 58.20 1uel n LYS 63 Cb 0.30 -4.61 0.00 0.00 0.00 0.00 0.00 35.03 30.73 1uel n LYS 63 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.40 176.51 1uel n ILE 64 N -4.33 2.17 -4.87 3.15 5.41 -1.26 -5.03 119.36 114.60 1uel n ILE 64 Ca -0.05 -0.50 -0.32 0.00 1.00 0.00 0.00 62.75 62.89 1uel n ILE 64 Cb 0.55 -1.80 -0.13 0.00 -0.71 0.00 0.00 39.64 37.55 1uel n ILE 64 CO 0.00 0.00 0.00 -1.81 0.00 0.00 0.00 176.55 174.74 1uel s ASP 65 N -0.27 3.81 0.56 4.38 1.01 -1.26 -5.02 116.67 119.87 1uel s ASP 65 Ca 0.56 -0.32 0.28 0.00 0.71 0.00 0.00 52.55 53.78 1uel s ASP 65 Cb -0.50 -0.69 1.67 0.00 1.01 0.00 0.00 42.92 44.41 1uel s ASP 65 CO 0.62 0.31 2.19 -0.33 0.21 0.00 0.00 175.17 178.17 1uel h GLU 66 N 5.08 0.00 0.00 8.23 5.08 -1.96 -2.41 114.58 128.59 1uel h GLU 66 Ca -0.46 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 57.89 1uel h GLU 66 Cb 1.15 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.40 1uel h GLU 66 CO 0.49 0.04 -0.05 0.87 -1.00 0.00 0.00 179.01 179.36 1uel h LYS 67 N 0.00 0.00 -5.38 2.33 1.79 -1.96 -3.43 116.57 109.92 1uel h LYS 67 Ca -0.00 0.00 -0.66 0.00 -2.18 0.00 0.00 60.65 57.81 1uel h LYS 67 Cb 0.10 0.00 -0.12 0.00 -1.58 0.00 0.00 32.23 30.63 1uel h LYS 67 CO 0.01 0.05 -0.50 -0.80 -1.08 0.00 0.00 179.45 177.12 1uel s ASN 68 N -5.73 4.16 0.13 0.86 0.01 -0.91 -5.12 114.94 108.35 1uel s ASN 68 Ca -0.01 -1.54 0.09 0.00 -0.71 0.00 0.00 52.86 50.69 1uel s ASN 68 Cb 0.11 0.32 -0.04 0.00 0.41 0.00 0.00 41.25 42.05 1uel s ASN 68 CO 0.53 -0.81 -0.16 0.72 -1.51 0.00 0.00 177.10 175.87 1uel s PHE 69 N -2.83 2.55 0.30 2.20 -0.71 -1.26 -4.00 117.98 114.23 1uel s PHE 69 Ca 0.15 -0.25 0.07 0.00 -1.04 0.00 0.00 56.93 55.85 1uel s PHE 69 Cb 0.03 -1.33 -0.02 0.00 -1.21 0.00 0.00 43.02 40.48 1uel s PHE 69 CO 0.08 0.42 0.35 0.54 -1.34 0.00 0.00 175.22 175.27 1uel s VAL 70 N -1.27 4.26 -0.21 -2.49 0.11 -0.03 -4.97 120.40 115.80 1uel s VAL 70 Ca 0.19 -1.17 -0.06 0.00 -2.93 0.00 0.00 61.98 58.01 1uel s VAL 70 Cb -0.10 -3.45 -0.03 0.00 -1.53 0.00 0.00 36.38 31.27 1uel s VAL 70 CO 0.11 -0.24 0.03 -0.69 -3.33 0.00 0.00 175.10 170.98 1uel s VAL 71 N -2.16 4.14 -0.10 2.04 1.01 -0.50 -1.57 120.40 123.26 1uel s VAL 71 Ca 0.39 -0.24 -0.03 0.00 0.00 0.00 0.00 61.98 62.10 1uel s VAL 71 Cb -0.08 -2.89 -0.03 0.00 0.00 0.00 0.00 36.38 33.37 1uel s VAL 71 CO 0.28 0.40 0.04 0.54 0.00 0.00 0.00 175.10 176.36 1uel s VAL 72 N 1.15 4.61 0.17 2.92 0.11 -0.73 -1.12 120.40 127.51 1uel s VAL 72 Ca 0.03 -0.13 -0.01 0.00 -2.93 0.00 0.00 61.98 58.94 1uel s VAL 72 Cb -0.14 -2.96 -0.04 0.00 -1.53 0.00 0.00 36.38 31.70 1uel s VAL 72 CO 0.02 0.60 0.09 0.00 -3.33 0.00 0.00 175.10 172.49 1uel s MET 73 N -0.86 1.08 -0.26 1.54 0.23 -0.75 -3.76 119.30 116.52 1uel s MET 73 Ca 0.13 -1.55 -0.02 0.00 -1.03 0.00 0.00 55.69 53.22 1uel s MET 73 Cb -0.12 0.23 0.09 0.00 -1.53 0.00 0.00 34.83 33.50 1uel s MET 73 CO 0.03 -0.33 0.08 0.54 -2.03 0.00 0.00 175.02 173.31 1uel s VAL 74 N -4.09 0.55 0.30 5.16 0.11 -1.26 -0.70 120.40 120.47 1uel s VAL 74 Ca 0.32 -0.97 -0.29 0.00 -2.93 0.00 0.00 61.98 58.11 1uel s VAL 74 Cb 0.07 -1.30 -0.10 0.00 -1.53 0.00 0.00 36.38 33.53 1uel s VAL 74 CO 0.07 -0.52 1.17 0.42 -3.33 0.00 0.00 175.10 172.91 1uel s THR 75 N 1.80 3.21 0.08 5.04 -4.23 -0.06 -4.93 115.64 116.55 1uel s THR 75 Ca 0.06 1.21 -0.31 0.00 -1.18 0.00 0.00 61.69 61.47 1uel s THR 75 Cb -0.17 -3.77 -0.08 0.00 1.34 0.00 0.00 72.50 69.82 1uel s THR 75 CO -0.22 0.29 1.63 -0.54 -0.54 0.00 0.00 174.62 175.24 1uel s LYS 76 N -1.59 4.20 0.98 3.99 -0.14 -1.26 -4.64 119.74 121.28 1uel s LYS 76 Ca 0.46 2.32 -0.13 0.00 -1.36 0.00 0.00 55.97 57.26 1uel s LYS 76 Cb -0.35 -3.52 0.06 0.00 -1.68 0.00 0.00 37.83 32.35 1uel s LYS 76 CO 0.45 -0.70 0.41 -2.30 -0.76 0.00 0.00 175.35 172.44 1uel n PRO 77 N 5.29 -0.58 -0.04 -1.68 -0.02 -1.26 -4.94 135.00 131.77 1uel n PRO 77 Ca 0.15 -0.13 0.08 0.00 -2.02 0.00 0.00 63.50 61.58 1uel n PRO 77 Cb 0.40 -1.87 0.37 0.00 -0.02 0.00 0.00 33.50 32.38 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 -2.03 1.29 -1.85 -0.52 2.85 -1.26 -4.80 118.16 111.85 1uel n LYS 78 Ca 0.06 -0.45 -0.27 0.00 -1.05 0.00 0.00 58.31 56.60 1uel n LYS 78 Cb 0.55 -1.27 -0.05 0.00 -0.65 0.00 0.00 35.03 33.61 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 -1.89 1.52 0.18 0.58 0.00 -1.26 -4.93 121.76 115.96 1uel s ALA 79 Ca 0.24 -0.90 0.02 0.00 0.00 0.00 0.00 51.96 51.32 1uel s ALA 79 Cb 0.12 -4.47 -0.01 0.00 0.00 0.00 0.00 23.12 18.76 1uel s ALA 79 CO 0.19 -4.84 0.08 1.33 0.00 0.00 0.00 175.76 172.52 1uel n VAL 80 N 7.98 0.00 0.67 0.00 0.24 -1.26 -5.05 118.33 120.90 1uel n VAL 80 Ca 0.37 -1.09 0.00 0.00 -2.04 0.00 0.00 64.34 61.58 1uel n VAL 80 Cb 0.48 0.42 0.00 0.00 -1.47 0.00 0.00 33.84 33.27 1uel n VAL 80 CO 0.00 0.00 0.00 -1.54 -2.14 0.00 0.00 176.83 173.15 1uel n SER 81 N -1.92 0.06 -4.61 -1.34 3.41 -1.26 -4.91 113.62 103.04 1uel n SER 81 Ca -0.02 -0.73 -0.32 0.00 -0.26 0.00 0.00 58.87 57.54 1uel n SER 81 Cb 0.28 -0.03 0.15 0.00 -0.26 0.00 0.00 64.21 64.35 1uel n SER 81 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 1uel n THR 82 N -0.37 0.56 -1.60 6.66 -2.24 -1.26 -4.89 114.28 111.14 1uel n THR 82 Ca 0.00 -0.11 -0.51 0.00 -2.27 0.00 0.00 64.05 61.16 1uel n THR 82 Cb 0.01 -0.96 -0.06 0.00 -2.10 0.00 0.00 70.33 67.23 1uel n THR 82 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 1uel n PRO 83 N -3.35 1.26 0.18 -0.78 -0.02 -1.26 -4.95 135.00 126.08 1uel n PRO 83 Ca 0.11 0.45 0.02 0.00 -2.02 0.00 0.00 63.50 62.07 1uel n PRO 83 Cb 0.52 -2.11 0.36 0.00 -0.02 0.00 0.00 33.50 32.25 1uel n PRO 83 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel h ALA 84 N 4.68 1.40 -1.98 3.55 0.00 -1.98 -3.44 119.26 121.50 1uel h ALA 84 Ca -0.47 -0.32 -0.47 0.00 0.00 0.00 0.00 54.91 53.64 1uel h ALA 84 Cb 1.33 -0.06 0.22 0.00 0.00 0.00 0.00 17.79 19.28 1uel h ALA 84 CO 0.79 0.45 -0.53 -2.30 0.00 0.00 0.00 179.25 177.66 1uel n PRO 85 N -4.12 -1.45 0.30 0.00 -0.02 -1.26 -4.73 135.00 123.72 1uel n PRO 85 Ca -0.02 -0.39 0.18 0.00 -2.02 0.00 0.00 63.50 61.25 1uel n PRO 85 Cb 0.39 -1.94 0.95 0.00 -0.02 0.00 0.00 33.50 32.87 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel h ALA 86 N -2.12 1.37 -0.79 3.55 0.00 -1.99 -2.72 119.26 116.56 1uel h ALA 86 Ca -0.53 -0.00 0.20 0.00 0.00 0.00 0.00 54.91 54.58 1uel h ALA 86 Cb 1.33 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 19.07 1uel h ALA 86 CO 0.41 -0.24 0.55 1.15 0.00 0.00 0.00 179.25 181.12 1uel h THR 87 N 0.00 0.68 0.00 0.00 2.02 -1.93 -2.74 112.91 110.94 1uel h THR 87 Ca 0.03 -0.08 0.00 0.00 0.77 0.00 0.00 66.41 67.13 1uel h THR 87 Cb 0.44 0.44 0.00 0.00 -1.74 0.00 0.00 68.15 67.29 1uel h THR 87 CO -0.00 0.04 -0.79 0.18 0.37 0.00 0.00 175.52 175.32 1uel n LEU 88 N -4.42 0.25 0.24 2.58 4.77 -1.02 -4.52 117.00 114.88 1uel n LEU 88 Ca 0.16 -0.31 0.10 0.00 -0.03 0.00 0.00 56.01 55.93 1uel n LEU 88 Cb 0.71 0.00 0.58 0.00 -2.33 0.00 0.00 43.42 42.38 1uel n LEU 88 CO 0.34 0.06 0.88 -0.33 -1.33 0.00 0.00 177.39 177.02 1uel h GLU 89 N 0.00 0.00 -0.00 3.23 5.08 -1.54 -2.53 114.58 118.82 1uel h GLU 89 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1uel h GLU 89 Cb 0.28 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.53 1uel h GLU 89 CO 0.00 0.20 -0.00 0.72 -1.00 0.00 0.00 179.01 178.93 1uel n HIS 90 N -3.68 0.00 -1.18 4.33 8.25 -1.18 -4.92 115.22 116.84 1uel n HIS 90 Ca -0.01 0.00 -0.29 0.00 -0.26 0.00 0.00 57.72 57.16 1uel n HIS 90 Cb 0.32 -0.27 0.20 0.00 1.12 0.00 0.00 29.99 31.35 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 -2.55 1.62 0.18 4.41 5.04 -0.96 -4.97 115.29 118.06 1uel s HIS 91 Ca 0.29 0.80 -0.33 0.00 -1.54 0.00 0.00 55.06 54.28 1uel s HIS 91 Cb 0.20 -3.35 -0.15 0.00 0.04 0.00 0.00 32.58 29.33 1uel s HIS 91 CO 0.46 -3.19 1.40 0.72 -2.34 0.00 0.00 174.74 171.78 1uel n HIS 92 N -4.34 1.92 0.70 3.88 8.25 -1.26 -4.92 115.22 119.44 1uel n HIS 92 Ca 0.08 0.47 0.11 0.00 -0.26 0.00 0.00 57.72 58.11 1uel n HIS 92 Cb 0.58 -2.43 0.46 0.00 1.12 0.00 0.00 29.99 29.72 1uel n HIS 92 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1uel n HIS 93 N 2.34 0.17 -3.80 4.41 1.44 -1.26 -4.97 115.22 113.54 1uel n HIS 93 Ca 0.15 0.06 -0.29 0.00 -2.01 0.00 0.00 57.72 55.63 1uel n HIS 93 Cb 0.27 -0.59 0.01 0.00 0.12 0.00 0.00 29.99 29.80 1uel n HIS 93 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 1uel n HIS 94 N -1.64 -1.94 -1.26 -1.40 -0.00 -1.26 -5.19 115.22 102.53 1uel n HIS 94 Ca 0.05 0.65 0.00 0.00 -0.00 0.00 0.00 57.72 58.41 1uel n HIS 94 Cb 0.27 -2.91 0.00 0.00 -0.00 0.00 0.00 29.99 27.35 1uel n HIS 94 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92