#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 3.95 0.23 2.12 -0.21 -1.26 -0.90 119.66 123.58 1uel s GLN 2 Ca 0.00 -2.19 -0.30 0.00 0.02 0.00 0.00 55.36 52.89 1uel s GLN 2 Cb 0.00 -5.17 -0.09 0.00 1.00 0.00 0.00 33.01 28.74 1uel s GLN 2 CO 0.00 -1.92 1.37 0.08 -2.12 0.00 0.00 175.29 172.70 1uel s VAL 3 N 2.65 2.94 0.06 1.09 1.01 -0.39 -4.44 120.40 123.32 1uel s VAL 3 Ca 0.44 0.79 -0.30 0.00 0.00 0.00 0.00 61.98 62.91 1uel s VAL 3 Cb -0.01 -3.50 -0.04 0.00 0.00 0.00 0.00 36.38 32.82 1uel s VAL 3 CO -0.00 0.13 0.97 -0.89 0.00 0.00 0.00 175.10 175.30 1uel s THR 4 N -0.01 4.68 0.05 3.92 2.01 -1.17 -0.87 115.64 124.25 1uel s THR 4 Ca 0.57 2.06 0.02 0.00 0.31 0.00 0.00 61.69 64.66 1uel s THR 4 Cb -0.39 -4.32 -0.04 0.00 0.01 0.00 0.00 72.50 67.76 1uel s THR 4 CO 0.41 0.24 0.05 -0.76 -0.69 0.00 0.00 174.62 173.88 1uel s LEU 5 N 0.48 3.72 -0.04 4.42 2.01 0.16 -0.51 118.68 128.91 1uel s LEU 5 Ca 0.49 -0.01 0.00 0.00 0.01 0.00 0.00 54.13 54.63 1uel s LEU 5 Cb -0.22 -2.32 0.03 0.00 0.01 0.00 0.00 46.19 43.68 1uel s LEU 5 CO 0.29 0.21 -0.01 -0.75 1.01 0.00 0.00 176.35 177.10 1uel s LYS 6 N -2.12 0.50 0.56 1.70 2.20 -0.53 -1.48 119.74 120.57 1uel s LYS 6 Ca 0.26 0.04 -0.05 0.00 -0.36 0.00 0.00 55.97 55.86 1uel s LYS 6 Cb -0.12 -0.68 0.00 0.00 -1.51 0.00 0.00 37.83 35.52 1uel s LYS 6 CO 0.18 -0.16 0.85 0.95 -0.36 0.00 0.00 175.35 176.82 1uel s THR 7 N 1.21 3.81 0.06 3.43 -4.23 -0.05 -1.37 115.64 118.51 1uel s THR 7 Ca -0.07 -0.07 0.33 0.00 -1.18 0.00 0.00 61.69 60.71 1uel s THR 7 Cb -0.13 -3.49 0.38 0.00 1.34 0.00 0.00 72.50 70.60 1uel s THR 7 CO -0.02 -0.47 1.97 -0.07 -0.54 0.00 0.00 174.62 175.49 1uel h LEU 8 N -0.05 0.00 0.00 4.79 3.38 -1.89 -1.70 115.31 119.85 1uel h LEU 8 Ca -0.46 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.51 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 0.60 0.00 0.00 0.00 0.09 0.00 0.00 178.44 179.13 1uel n GLN 9 N -2.99 0.80 -1.87 1.13 6.02 -1.26 -4.89 117.38 114.32 1uel n GLN 9 Ca 0.01 0.00 -0.17 0.00 -0.01 0.00 0.00 57.00 56.83 1uel n GLN 9 Cb 0.28 -1.23 -0.04 0.00 1.02 0.00 0.00 30.24 30.27 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 -0.73 -1.24 -3.23 -1.09 3.00 -0.64 -5.03 117.38 108.43 1uel n GLN 10 Ca 0.09 0.96 -0.31 0.00 -0.01 0.00 0.00 57.00 57.73 1uel n GLN 10 Cb 0.04 -5.27 -0.05 0.00 0.00 0.00 0.00 30.24 24.96 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 -4.07 3.82 0.00 -1.09 -0.21 -1.26 -4.86 119.66 111.99 1uel s GLN 11 Ca 0.00 0.36 0.03 0.00 0.02 0.00 0.00 55.36 55.78 1uel s GLN 11 Cb 0.00 -2.54 -0.01 0.00 1.00 0.00 0.00 33.01 31.46 1uel s GLN 11 CO 0.00 0.19 -0.11 0.95 -2.12 0.00 0.00 175.29 174.20 1uel s THR 12 N -2.01 0.85 0.11 -0.19 -4.23 -1.26 -0.87 115.64 108.05 1uel s THR 12 Ca 0.49 -0.57 0.00 0.00 -1.18 0.00 0.00 61.69 60.44 1uel s THR 12 Cb -0.11 -0.73 0.00 0.00 1.34 0.00 0.00 72.50 73.00 1uel s THR 12 CO 0.24 0.16 0.14 0.49 -0.54 0.00 0.00 174.62 175.11 1uel n PHE 13 N 2.61 -0.65 -4.18 3.99 3.72 -0.55 -5.01 117.46 117.39 1uel n PHE 13 Ca -0.15 -0.79 -0.12 0.00 -0.05 0.00 0.00 57.45 56.34 1uel n PHE 13 Cb 0.56 0.16 -0.10 0.00 -0.94 0.00 0.00 39.48 39.16 1uel n PHE 13 CO 0.00 0.00 0.00 -1.59 -0.05 0.00 0.00 176.76 175.12 1uel s LYS 14 N -2.30 0.86 -0.13 -1.08 -2.85 -1.26 -0.67 119.74 112.31 1uel s LYS 14 Ca 0.10 -1.27 -0.02 0.00 -1.00 0.00 0.00 55.97 53.79 1uel s LYS 14 Cb -0.00 -0.38 0.04 0.00 -2.06 0.00 0.00 37.83 35.43 1uel s LYS 14 CO 0.07 0.03 0.02 0.42 0.10 0.00 0.00 175.35 175.99 1uel s ILE 15 N -3.08 0.44 -0.79 3.79 -1.09 -0.05 -4.88 121.20 115.54 1uel s ILE 15 Ca 0.09 -0.19 -0.26 0.00 -2.23 0.00 0.00 60.65 58.06 1uel s ILE 15 Cb 0.01 -0.76 0.03 0.00 -1.58 0.00 0.00 42.46 40.16 1uel s ILE 15 CO -0.02 0.05 1.34 -0.62 -1.23 0.00 0.00 174.94 174.46 1uel s ASP 16 N 1.92 6.19 0.08 3.58 2.15 -1.26 -1.26 116.67 128.06 1uel s ASP 16 Ca 0.02 -0.63 0.07 0.00 0.43 0.00 0.00 52.55 52.44 1uel s ASP 16 Cb -0.14 -2.56 -0.04 0.00 -0.30 0.00 0.00 42.92 39.88 1uel s ASP 16 CO -0.07 -1.80 -0.12 -0.51 -0.17 0.00 0.00 175.17 172.50 1uel s ILE 17 N 5.76 3.25 -0.29 4.11 1.10 -0.08 -4.78 121.20 130.26 1uel s ILE 17 Ca 0.39 -1.21 -0.29 0.00 -0.51 0.00 0.00 60.65 59.02 1uel s ILE 17 Cb -0.07 -2.48 0.01 0.00 0.15 0.00 0.00 42.46 40.08 1uel s ILE 17 CO 0.10 0.19 1.18 -0.62 -2.11 0.00 0.00 174.94 173.67 1uel s ASP 18 N -1.96 6.84 0.19 4.50 -1.08 -1.26 -0.54 116.67 123.36 1uel s ASP 18 Ca 0.19 1.18 0.24 0.00 -0.52 0.00 0.00 52.55 53.64 1uel s ASP 18 Cb -0.11 -2.54 0.91 0.00 -1.46 0.00 0.00 42.92 39.72 1uel s ASP 18 CO 0.11 -0.94 1.72 -0.81 0.52 0.00 0.00 175.17 175.77 1uel n PRO 19 N 7.00 0.18 0.12 4.34 -0.04 -1.26 -2.63 135.00 142.70 1uel n PRO 19 Ca 0.13 0.31 0.12 0.00 -0.04 0.00 0.00 63.50 64.02 1uel n PRO 19 Cb 0.47 -1.78 0.20 0.00 -0.04 0.00 0.00 33.50 32.35 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 -7.45 0.54 5.08 -2.00 -3.31 114.58 107.44 1uel h GLU 20 Ca 0.00 0.00 -0.47 0.00 -1.00 0.00 0.00 59.36 57.89 1uel h GLU 20 Cb 0.47 0.00 0.13 0.00 0.50 0.00 0.00 28.75 29.85 1uel h GLU 20 CO 0.00 0.00 0.30 -1.21 -1.00 0.00 0.00 179.01 177.10 1uel s GLU 21 N -3.20 1.37 0.81 2.33 0.41 -1.08 -4.92 118.70 114.42 1uel s GLU 21 Ca 0.06 0.42 -0.11 0.00 -0.41 0.00 0.00 54.97 54.93 1uel s GLU 21 Cb 0.10 -1.85 0.09 0.00 -1.78 0.00 0.00 34.13 30.69 1uel s GLU 21 CO 0.69 -2.07 1.16 0.95 -0.49 0.00 0.00 175.26 175.50 1uel s THR 22 N -3.21 2.05 0.55 3.63 -4.23 -1.26 -3.36 115.64 109.81 1uel s THR 22 Ca 0.63 -0.06 0.25 0.00 -1.18 0.00 0.00 61.69 61.33 1uel s THR 22 Cb -0.15 -2.99 0.37 0.00 1.34 0.00 0.00 72.50 71.06 1uel s THR 22 CO 0.54 0.00 2.04 0.58 -0.54 0.00 0.00 174.62 177.24 1uel h VAL 23 N -1.03 0.69 -0.73 2.29 2.07 -1.22 -0.77 116.25 117.56 1uel h VAL 23 Ca -0.45 0.00 0.16 0.00 0.82 0.00 0.00 66.70 67.23 1uel h VAL 23 Cb 1.32 0.80 -0.13 0.00 -1.52 0.00 0.00 31.29 31.76 1uel h VAL 23 CO 0.61 0.00 -0.01 0.50 0.02 0.00 0.00 177.57 178.69 1uel h LYS 24 N 0.00 0.10 -0.25 1.57 3.64 -1.59 -2.01 116.57 118.03 1uel h LYS 24 Ca 0.17 -0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.45 1uel h LYS 24 Cb 0.73 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.51 1uel h LYS 24 CO -0.00 0.06 -0.25 0.00 -2.27 0.00 0.00 179.45 176.99 1uel h ALA 25 N 1.68 1.10 0.31 5.00 0.00 -1.45 0.11 119.26 126.00 1uel h ALA 25 Ca 0.39 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1uel h ALA 25 Cb 0.67 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1uel h ALA 25 CO -0.64 0.56 -0.31 1.25 0.00 0.00 0.00 179.25 180.11 1uel h LEU 26 N 0.43 -0.83 -0.94 0.00 5.85 -1.44 -2.06 115.31 116.32 1uel h LEU 26 Ca 0.06 0.07 0.09 0.00 0.84 0.00 0.00 57.88 58.94 1uel h LEU 26 Cb 0.67 0.28 -0.07 0.00 0.37 0.00 0.00 40.66 41.91 1uel h LEU 26 CO 0.05 -0.44 0.59 0.11 -0.34 0.00 0.00 178.44 178.41 1uel h LYS 27 N -0.65 0.98 -0.61 1.25 1.57 -1.13 -1.77 116.57 116.21 1uel h LYS 27 Ca -0.01 -0.06 -0.09 0.00 -1.87 0.00 0.00 60.65 58.62 1uel h LYS 27 Cb 0.59 -0.22 -0.02 0.00 0.08 0.00 0.00 32.23 32.66 1uel h LYS 27 CO -0.06 0.65 0.04 1.05 -0.57 0.00 0.00 179.45 180.56 1uel h GLU 28 N 1.01 1.04 -0.50 3.15 4.11 -0.67 -0.36 114.58 122.36 1uel h GLU 28 Ca 0.44 -0.31 -0.11 0.00 0.07 0.00 0.00 59.36 59.45 1uel h GLU 28 Cb 0.31 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.43 1uel h GLU 28 CO -0.22 1.00 -0.11 0.87 0.07 0.00 0.00 179.01 180.62 1uel h LYS 29 N 0.94 0.93 -0.09 1.06 6.56 -1.02 -0.66 116.57 124.29 1uel h LYS 29 Ca 0.18 -0.33 -0.00 0.00 -1.06 0.00 0.00 60.65 59.43 1uel h LYS 29 Cb 0.51 -0.06 -0.00 0.00 -0.57 0.00 0.00 32.23 32.10 1uel h LYS 29 CO 0.02 0.99 0.04 0.82 -2.06 0.00 0.00 179.45 179.27 1uel h ILE 30 N 0.83 1.11 -0.74 1.86 2.04 -1.18 -0.33 117.51 121.09 1uel h ILE 30 Ca 0.13 -0.31 0.06 0.00 1.00 0.00 0.00 64.86 65.73 1uel h ILE 30 Cb 0.65 1.15 -0.06 0.00 -0.74 0.00 0.00 36.82 37.83 1uel h ILE 30 CO 0.05 0.09 0.44 -0.08 0.00 0.00 0.00 178.15 178.65 1uel h GLU 31 N 0.03 0.79 -0.24 2.37 4.81 -0.96 -0.31 114.58 121.06 1uel h GLU 31 Ca 0.03 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.20 1uel h GLU 31 Cb 0.11 -0.18 -0.01 0.00 0.63 0.00 0.00 28.75 29.30 1uel h GLU 31 CO -0.00 0.53 0.10 0.77 -0.73 0.00 0.00 179.01 179.67 1uel h SER 32 N 0.82 0.34 0.44 1.04 0.02 -0.96 -1.29 113.55 113.96 1uel h SER 32 Ca 0.33 -0.17 -0.02 0.00 -0.84 0.00 0.00 61.79 61.09 1uel h SER 32 Cb 0.16 -0.09 0.00 0.00 0.14 0.00 0.00 62.40 62.62 1uel h SER 32 CO -0.17 0.41 -0.21 -0.08 -1.14 0.00 0.00 176.83 175.64 1uel h GLU 33 N 0.24 -0.57 0.00 3.45 4.57 -0.81 -3.35 114.58 118.11 1uel h GLU 33 Ca 0.08 0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.30 1uel h GLU 33 Cb 0.18 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 28.90 1uel h GLU 33 CO -0.01 -0.28 -0.13 0.87 -1.18 0.00 0.00 179.01 178.28 1uel h LYS 34 N -1.04 0.00 0.00 1.92 1.79 -1.18 -3.50 116.57 114.56 1uel h LYS 34 Ca -0.06 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.41 1uel h LYS 34 Cb 0.55 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.20 1uel h LYS 34 CO 0.10 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.88 1uel n GLY 35 N 1.23 -1.22 0.12 3.86 0.00 -0.50 -4.50 105.19 104.19 1uel n GLY 35 Ca 0.04 -1.35 0.11 0.00 0.00 0.00 0.00 46.02 44.82 1uel n GLY 35 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1uel n LYS 36 N -0.11 0.17 -0.23 1.61 2.85 -1.17 -1.71 118.16 119.57 1uel n LYS 36 Ca 0.00 0.44 -0.07 0.00 -1.05 0.00 0.00 58.31 57.62 1uel n LYS 36 Cb 0.00 -1.84 0.03 0.00 -0.65 0.00 0.00 35.03 32.57 1uel n LYS 36 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 177.40 177.57 1uel h ASP 37 N 0.00 0.88 0.00 -5.58 3.58 -1.91 -2.90 116.42 110.49 1uel h ASP 37 Ca 0.00 -0.18 -0.04 0.00 0.42 0.00 0.00 57.03 57.23 1uel h ASP 37 Cb 0.30 -0.23 -0.01 0.00 1.72 0.00 0.00 39.33 41.11 1uel h ASP 37 CO 0.00 0.82 -0.24 0.00 -2.88 0.00 0.00 179.24 176.94 1uel h ALA 38 N 1.10 0.05 -2.03 -0.78 0.00 -1.61 -3.44 119.26 112.54 1uel h ALA 38 Ca 0.21 -0.58 -0.56 0.00 0.00 0.00 0.00 54.91 53.98 1uel h ALA 38 Cb 0.22 0.15 -0.39 0.00 0.00 0.00 0.00 17.79 17.77 1uel h ALA 38 CO -0.02 0.14 -1.06 1.19 0.00 0.00 0.00 179.25 179.51 1uel n PHE 39 N -4.60 -0.04 -2.14 0.00 3.72 -0.70 -4.89 117.46 108.82 1uel n PHE 39 Ca -0.13 -3.61 -0.41 0.00 -0.05 0.00 0.00 57.45 53.26 1uel n PHE 39 Cb 0.46 -0.35 -0.02 0.00 -0.94 0.00 0.00 39.48 38.63 1uel n PHE 39 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 176.76 175.46 1uel s PRO 40 N -1.26 4.37 0.26 -1.08 0.04 -1.09 -4.02 135.00 132.22 1uel s PRO 40 Ca 0.35 2.17 -0.02 0.00 0.04 0.00 0.00 61.00 63.54 1uel s PRO 40 Cb 0.16 -3.11 0.56 0.00 0.04 0.00 0.00 34.50 32.16 1uel s PRO 40 CO -0.10 -0.21 1.68 0.28 0.04 0.00 0.00 177.00 178.68 1uel h VAL 41 N 3.27 0.46 -0.12 -0.36 2.07 -1.90 0.17 116.25 119.83 1uel h VAL 41 Ca -0.47 -0.10 -0.00 0.00 0.82 0.00 0.00 66.70 66.95 1uel h VAL 41 Cb 1.22 0.16 -0.01 0.00 -1.52 0.00 0.00 31.29 31.14 1uel h VAL 41 CO 0.70 0.05 0.06 0.00 0.02 0.00 0.00 177.57 178.40 1uel h ALA 42 N 1.67 0.16 -0.03 1.67 0.00 -1.98 -3.27 119.26 117.48 1uel h ALA 42 Ca 0.47 -0.07 -0.22 0.00 0.00 0.00 0.00 54.91 55.10 1uel h ALA 42 Cb 0.86 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1uel h ALA 42 CO -0.55 -0.29 -0.88 0.78 0.00 0.00 0.00 179.25 178.31 1uel h GLY 43 N 0.08 0.48 -4.08 0.00 0.00 -1.59 -3.45 103.07 94.50 1uel h GLY 43 Ca 0.04 -0.79 -0.55 0.00 0.00 0.00 0.00 47.33 46.03 1uel h GLY 43 CO -0.01 0.70 0.73 -0.18 0.00 0.00 0.00 176.54 177.79 1uel n GLN 44 N -3.78 2.55 -4.22 4.80 7.27 0.50 -1.28 117.38 123.21 1uel n GLN 44 Ca -0.06 0.90 -0.17 0.00 0.07 0.00 0.00 57.00 57.73 1uel n GLN 44 Cb 0.80 -2.60 -0.11 0.00 2.41 0.00 0.00 30.24 30.73 1uel n GLN 44 CO 0.00 0.00 0.00 0.15 0.07 0.00 0.00 177.06 177.28 1uel s LYS 45 N -1.75 0.97 -0.08 3.69 -0.14 0.04 -4.89 119.74 117.58 1uel s LYS 45 Ca 0.56 -1.21 0.00 0.00 -1.36 0.00 0.00 55.97 53.96 1uel s LYS 45 Cb -0.50 -0.82 0.02 0.00 -1.68 0.00 0.00 37.83 34.85 1uel s LYS 45 CO 0.61 0.15 -0.07 -0.51 -0.76 0.00 0.00 175.35 174.77 1uel s LEU 46 N -2.41 1.19 -0.08 3.17 2.01 -1.26 -1.85 118.68 119.45 1uel s LEU 46 Ca 0.08 -0.23 0.00 0.00 0.01 0.00 0.00 54.13 53.99 1uel s LEU 46 Cb -0.05 -0.70 0.02 0.00 0.01 0.00 0.00 46.19 45.48 1uel s LEU 46 CO 0.02 -0.09 -0.06 -0.63 1.01 0.00 0.00 176.35 176.60 1uel s ILE 47 N 1.42 0.79 0.01 -0.59 1.09 -0.23 -0.66 121.20 123.02 1uel s ILE 47 Ca -0.01 -0.21 0.03 0.00 -1.10 0.00 0.00 60.65 59.36 1uel s ILE 47 Cb -0.13 -0.81 -0.01 0.00 -1.06 0.00 0.00 42.46 40.44 1uel s ILE 47 CO -0.04 0.30 -0.10 -0.47 -0.10 0.00 0.00 174.94 174.53 1uel s TYR 48 N 1.31 0.91 -0.95 3.97 5.04 -0.23 -1.39 117.35 126.00 1uel s TYR 48 Ca -0.04 -0.22 0.00 0.00 -2.44 0.00 0.00 57.07 54.37 1uel s TYR 48 Cb -0.14 -0.57 0.00 0.00 0.35 0.00 0.00 41.96 41.60 1uel s TYR 48 CO -0.03 -0.01 0.00 0.00 -1.34 0.00 0.00 175.55 174.17 1uel n ALA 49 N 2.55 -0.50 -1.02 3.97 0.00 -1.26 -0.90 120.51 123.35 1uel n ALA 49 Ca -0.15 0.12 -0.01 0.00 0.00 0.00 0.00 53.44 53.40 1uel n ALA 49 Cb 0.56 -1.21 -0.00 0.00 0.00 0.00 0.00 19.45 18.80 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 -0.48 0.48 3.28 0.00 0.00 -1.26 -5.06 105.19 102.14 1uel n GLY 50 Ca -0.11 -0.39 -0.29 0.00 0.00 0.00 0.00 46.02 45.23 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 -0.92 1.78 -0.08 1.61 -0.14 -0.08 -5.12 119.74 116.79 1uel s LYS 51 Ca 0.00 -0.91 -0.30 0.00 -1.36 0.00 0.00 55.97 53.41 1uel s LYS 51 Cb 0.00 -1.79 -0.03 0.00 -1.68 0.00 0.00 37.83 34.33 1uel s LYS 51 CO 0.00 0.48 1.22 0.42 -0.76 0.00 0.00 175.35 176.71 1uel s ILE 52 N -0.64 4.25 -0.10 2.17 1.01 -1.26 -1.07 121.20 125.56 1uel s ILE 52 Ca 0.09 1.56 -0.29 0.00 0.00 0.00 0.00 60.65 62.01 1uel s ILE 52 Cb -0.09 -4.00 -0.05 0.00 0.01 0.00 0.00 42.46 38.33 1uel s ILE 52 CO 0.00 -0.03 1.60 -0.76 0.00 0.00 0.00 174.94 175.76 1uel s LEU 53 N 2.48 4.22 -0.06 2.97 1.43 0.16 -4.97 118.68 124.92 1uel s LEU 53 Ca 0.56 2.06 -0.30 0.00 -1.03 0.00 0.00 54.13 55.42 1uel s LEU 53 Cb -0.24 -3.53 -0.05 0.00 0.03 0.00 0.00 46.19 42.39 1uel s LEU 53 CO 0.21 -0.97 1.58 0.21 0.23 0.00 0.00 176.35 177.61 1uel s ASN 54 N 3.36 6.72 0.54 2.29 3.84 -1.26 -4.78 114.94 125.65 1uel s ASN 54 Ca 0.71 2.16 0.25 0.00 0.21 0.00 0.00 52.86 56.19 1uel s ASN 54 Cb -0.30 -2.54 1.42 0.00 -0.55 0.00 0.00 41.25 39.28 1uel s ASN 54 CO 0.28 -0.89 2.02 -2.24 -2.79 0.00 0.00 177.10 173.47 1uel h ASP 55 N 9.19 0.00 1.10 -4.21 2.03 -1.94 -1.46 116.42 121.14 1uel h ASP 55 Ca -0.37 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.93 1uel h ASP 55 Cb 1.17 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.67 1uel h ASP 55 CO 0.95 0.00 -0.76 -0.78 -1.03 0.00 0.00 179.24 177.63 1uel h ASP 56 N 0.00 0.00 -4.04 4.15 3.58 -1.95 -1.72 116.42 116.43 1uel h ASP 56 Ca 0.21 -0.06 -0.47 0.00 0.42 0.00 0.00 57.03 57.12 1uel h ASP 56 Cb 0.87 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.92 1uel h ASP 56 CO -0.00 0.03 0.30 -0.89 -2.88 0.00 0.00 179.24 175.79 1uel s THR 57 N -3.29 4.58 0.53 2.25 2.01 -0.55 -4.82 115.64 116.36 1uel s THR 57 Ca 0.02 1.10 -0.14 0.00 0.31 0.00 0.00 61.69 62.98 1uel s THR 57 Cb 0.10 -3.70 -0.06 0.00 0.01 0.00 0.00 72.50 68.84 1uel s THR 57 CO 0.75 -0.59 0.97 0.00 -0.69 0.00 0.00 174.62 175.06 1uel s ALA 58 N -2.49 3.12 0.31 7.40 0.00 -1.26 -1.26 121.76 127.58 1uel s ALA 58 Ca 0.57 0.02 0.03 0.00 0.00 0.00 0.00 51.96 52.59 1uel s ALA 58 Cb -0.10 -3.04 0.51 0.00 0.00 0.00 0.00 23.12 20.50 1uel s ALA 58 CO 0.29 -0.36 1.82 -0.07 0.00 0.00 0.00 175.76 177.44 1uel h LEU 59 N 0.54 0.53 -1.64 0.00 3.38 -1.72 -2.79 115.31 113.61 1uel h LEU 59 Ca -0.46 -0.12 0.21 0.00 0.09 0.00 0.00 57.88 57.60 1uel h LEU 59 Cb 1.19 -0.14 -0.06 0.00 0.09 0.00 0.00 40.66 41.74 1uel h LEU 59 CO 0.62 0.64 0.59 0.50 0.09 0.00 0.00 178.44 180.88 1uel h LYS 60 N 0.52 0.29 0.00 1.13 3.64 -1.87 -2.01 116.57 118.28 1uel h LYS 60 Ca 0.10 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.47 1uel h LYS 60 Cb 0.43 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 32.18 1uel h LYS 60 CO 0.02 0.19 0.00 0.93 -2.27 0.00 0.00 179.45 178.32 1uel h GLU 61 N 0.30 0.00 -0.01 1.90 4.39 -1.87 -2.99 114.58 116.30 1uel h GLU 61 Ca 0.45 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.15 1uel h GLU 61 Cb 1.26 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.91 1uel h GLU 61 CO -0.13 0.00 -0.13 0.66 -1.16 0.00 0.00 179.01 178.25 1uel n TYR 62 N -2.82 0.00 -2.92 4.33 4.01 -0.77 -5.02 117.16 113.98 1uel n TYR 62 Ca 0.00 0.00 -0.18 0.00 -0.16 0.00 0.00 57.90 57.56 1uel n TYR 62 Cb 0.23 0.00 -0.00 0.00 -0.31 0.00 0.00 39.34 39.25 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 0.00 -3.02 -1.73 -0.72 4.76 -1.13 -4.96 118.16 111.36 1uel n LYS 63 Ca 0.04 0.56 -0.40 0.00 -2.87 0.00 0.00 58.31 55.64 1uel n LYS 63 Cb 0.21 -5.23 0.03 0.00 -1.84 0.00 0.00 35.03 28.20 1uel n LYS 63 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 1uel n ILE 64 N -3.73 3.12 -4.21 -0.18 5.41 -1.26 -5.05 119.36 113.47 1uel n ILE 64 Ca -0.08 -0.50 -0.13 0.00 1.00 0.00 0.00 62.75 63.04 1uel n ILE 64 Cb 0.58 -1.65 -0.10 0.00 -0.71 0.00 0.00 39.64 37.76 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 -0.69 1.49 0.42 4.38 2.15 -1.26 -4.99 116.67 118.18 1uel s ASP 65 Ca 0.65 -1.00 0.10 0.00 0.43 0.00 0.00 52.55 52.74 1uel s ASP 65 Cb -0.46 0.04 0.92 0.00 -0.30 0.00 0.00 42.92 43.12 1uel s ASP 65 CO 0.54 -0.39 2.01 -0.33 -0.17 0.00 0.00 175.17 176.83 1uel h GLU 66 N 2.90 0.26 0.00 4.34 5.08 -1.95 -2.14 114.58 123.08 1uel h GLU 66 Ca -0.36 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 1uel h GLU 66 Cb 1.18 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.38 1uel h GLU 66 CO 0.63 0.28 0.00 0.87 -1.00 0.00 0.00 179.01 179.80 1uel h LYS 67 N 0.26 0.00 -6.25 2.33 1.57 -1.97 -3.40 116.57 109.11 1uel h LYS 67 Ca 0.06 0.00 -0.47 0.00 -1.87 0.00 0.00 60.65 58.37 1uel h LYS 67 Cb 0.17 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.46 1uel h LYS 67 CO 0.00 0.00 -0.40 -0.80 -0.57 0.00 0.00 179.45 177.69 1uel s ASN 68 N -4.94 5.51 0.25 0.86 -0.87 -0.81 -5.03 114.94 109.92 1uel s ASN 68 Ca 0.03 -0.42 0.08 0.00 -1.57 0.00 0.00 52.86 50.98 1uel s ASN 68 Cb 0.09 -1.00 -0.04 0.00 -0.02 0.00 0.00 41.25 40.28 1uel s ASN 68 CO 0.47 -0.43 0.12 0.72 -2.57 0.00 0.00 177.10 175.41 1uel s PHE 69 N -2.28 2.96 0.22 2.20 -0.71 -1.26 -3.03 117.98 116.08 1uel s PHE 69 Ca 0.44 -0.15 0.11 0.00 -1.04 0.00 0.00 56.93 56.29 1uel s PHE 69 Cb -0.07 -1.33 -0.05 0.00 -1.21 0.00 0.00 43.02 40.36 1uel s PHE 69 CO 0.28 0.56 -0.20 0.54 -1.34 0.00 0.00 175.22 175.06 1uel s VAL 70 N -2.18 2.22 -0.16 -2.49 0.11 0.33 -4.91 120.40 113.32 1uel s VAL 70 Ca 0.32 -2.17 -0.04 0.00 -2.93 0.00 0.00 61.98 57.16 1uel s VAL 70 Cb -0.07 -2.12 -0.03 0.00 -1.53 0.00 0.00 36.38 32.62 1uel s VAL 70 CO 0.23 -0.32 -0.03 -0.69 -3.33 0.00 0.00 175.10 170.96 1uel s VAL 71 N -2.21 3.95 -0.02 2.04 1.01 -0.49 -1.45 120.40 123.23 1uel s VAL 71 Ca 0.23 -0.33 0.07 0.00 0.00 0.00 0.00 61.98 61.95 1uel s VAL 71 Cb -0.06 -2.74 -0.02 0.00 0.00 0.00 0.00 36.38 33.57 1uel s VAL 71 CO 0.11 0.49 -0.23 0.54 0.00 0.00 0.00 175.10 176.00 1uel s VAL 72 N 0.37 2.28 0.23 2.92 0.11 -0.47 -1.07 120.40 124.77 1uel s VAL 72 Ca -0.04 -1.04 -0.01 0.00 -2.93 0.00 0.00 61.98 57.96 1uel s VAL 72 Cb -0.14 -1.82 -0.03 0.00 -1.53 0.00 0.00 36.38 32.86 1uel s VAL 72 CO 0.03 0.57 0.21 0.00 -3.33 0.00 0.00 175.10 172.58 1uel s MET 73 N -0.67 1.35 -0.33 1.54 0.23 -0.77 -3.41 119.30 117.24 1uel s MET 73 Ca 0.10 -1.64 0.00 0.00 -1.03 0.00 0.00 55.69 53.12 1uel s MET 73 Cb -0.10 0.31 0.10 0.00 -1.53 0.00 0.00 34.83 33.61 1uel s MET 73 CO -0.01 -0.48 0.10 0.54 -2.03 0.00 0.00 175.02 173.15 1uel s VAL 74 N -3.99 1.20 0.27 5.16 0.11 -1.26 -0.78 120.40 121.10 1uel s VAL 74 Ca 0.37 -1.68 -0.29 0.00 -2.93 0.00 0.00 61.98 57.44 1uel s VAL 74 Cb 0.05 -1.90 -0.09 0.00 -1.53 0.00 0.00 36.38 32.91 1uel s VAL 74 CO 0.14 -0.68 1.25 0.42 -3.33 0.00 0.00 175.10 172.90 1uel s THR 75 N 1.37 3.13 0.03 5.04 -4.23 -0.40 -4.95 115.64 115.63 1uel s THR 75 Ca 0.11 1.05 -0.16 0.00 -1.18 0.00 0.00 61.69 61.51 1uel s THR 75 Cb -0.18 -3.67 0.03 0.00 1.34 0.00 0.00 72.50 70.02 1uel s THR 75 CO -0.20 0.22 0.35 -1.59 -0.54 0.00 0.00 174.62 172.86 1uel s LYS 76 N -1.07 0.82 1.15 3.99 -2.85 -1.26 -4.84 119.74 115.67 1uel s LYS 76 Ca 0.50 -0.38 -0.14 0.00 -1.00 0.00 0.00 55.97 54.95 1uel s LYS 76 Cb -0.36 0.36 0.23 0.00 -2.06 0.00 0.00 37.83 36.00 1uel s LYS 76 CO 0.44 -0.26 0.74 -2.30 0.10 0.00 0.00 175.35 174.06 1uel n PRO 77 N 0.70 -2.11 0.00 1.78 -0.02 -1.26 -5.01 135.00 129.08 1uel n PRO 77 Ca -0.19 -0.59 0.00 0.00 -2.02 0.00 0.00 63.50 60.70 1uel n PRO 77 Cb 0.59 -2.04 0.00 0.00 -0.02 0.00 0.00 33.50 32.02 1uel n PRO 77 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1uel n LYS 78 N -4.08 0.94 -2.01 -0.52 4.76 -1.26 -5.05 118.16 110.95 1uel n LYS 78 Ca 0.03 -0.33 -0.14 0.00 -2.87 0.00 0.00 58.31 55.00 1uel n LYS 78 Cb 0.56 -0.81 -0.03 0.00 -1.84 0.00 0.00 35.03 32.91 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1uel n ALA 79 N -0.23 -0.53 0.00 7.82 0.00 -1.26 -4.75 120.51 121.57 1uel n ALA 79 Ca 0.00 0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.60 1uel n ALA 79 Cb 0.02 -1.59 0.00 0.00 0.00 0.00 0.00 19.45 17.89 1uel n ALA 79 CO 0.00 0.00 0.00 1.33 0.00 0.00 0.00 177.50 178.83 1uel n VAL 80 N -2.88 0.00 -0.01 0.00 0.24 -1.26 -4.96 118.33 109.46 1uel n VAL 80 Ca -0.16 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.14 1uel n VAL 80 Cb 0.56 -0.43 0.00 0.00 -1.47 0.00 0.00 33.84 32.50 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 -2.17 0.00 -4.80 -1.34 7.64 -1.26 -5.10 113.62 106.59 1uel n SER 81 Ca 0.00 -0.14 -0.32 0.00 1.01 0.00 0.00 58.87 59.42 1uel n SER 81 Cb 0.24 0.25 0.03 0.00 -1.01 0.00 0.00 64.21 63.73 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 -0.25 3.69 1.10 0.44 -4.23 -1.26 -5.06 115.64 110.07 1uel s THR 82 Ca 0.00 0.72 -0.18 0.00 -1.18 0.00 0.00 61.69 61.05 1uel s THR 82 Cb 0.00 -3.28 0.25 0.00 1.34 0.00 0.00 72.50 70.81 1uel s THR 82 CO 0.00 -0.56 1.19 -2.16 -0.54 0.00 0.00 174.62 172.56 1uel s PRO 83 N -4.36 -0.43 1.09 3.99 0.04 -1.26 -4.87 135.00 129.19 1uel s PRO 83 Ca 0.63 -0.18 -0.12 0.00 0.04 0.00 0.00 61.00 61.36 1uel s PRO 83 Cb -0.17 -1.70 0.22 0.00 0.04 0.00 0.00 34.50 32.90 1uel s PRO 83 CO 0.43 -3.17 0.95 0.00 0.04 0.00 0.00 177.00 175.26 1uel n ALA 84 N -4.35 -2.38 -1.35 8.56 0.00 -1.26 -4.97 120.51 114.76 1uel n ALA 84 Ca 0.14 -0.98 -0.36 0.00 0.00 0.00 0.00 53.44 52.23 1uel n ALA 84 Cb 0.59 -2.01 0.07 0.00 0.00 0.00 0.00 19.45 18.10 1uel n ALA 84 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 1uel n PRO 85 N -4.39 0.45 0.17 0.00 -0.02 -1.26 -4.91 135.00 125.03 1uel n PRO 85 Ca 0.06 0.20 0.13 0.00 -2.02 0.00 0.00 63.50 61.86 1uel n PRO 85 Cb 0.54 -1.97 0.57 0.00 -0.02 0.00 0.00 33.50 32.62 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 -0.19 1.00 -2.03 3.55 0.00 -2.01 -3.44 119.26 116.14 1uel h ALA 86 Ca -0.46 0.00 -0.58 0.00 0.00 0.00 0.00 54.91 53.86 1uel h ALA 86 Cb 1.35 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.14 1uel h ALA 86 CO 0.45 0.00 1.46 0.99 0.00 0.00 0.00 179.25 182.15 1uel s THR 87 N -3.45 3.00 -1.15 0.00 2.01 -1.26 -4.88 115.64 109.91 1uel s THR 87 Ca 0.02 0.00 0.12 0.00 0.31 0.00 0.00 61.69 62.14 1uel s THR 87 Cb 0.09 -3.00 0.13 0.00 0.01 0.00 0.00 72.50 69.73 1uel s THR 87 CO 0.38 -0.00 1.33 0.18 -0.69 0.00 0.00 174.62 175.83 1uel n LEU 88 N 11.18 0.00 -3.94 4.42 4.77 -1.26 -4.54 117.00 127.63 1uel n LEU 88 Ca 0.29 0.42 -0.15 0.00 -0.03 0.00 0.00 56.01 56.54 1uel n LEU 88 Cb 0.44 -0.42 -0.14 0.00 -2.33 0.00 0.00 43.42 40.97 1uel n LEU 88 CO 0.66 -0.26 -0.39 -0.70 -1.33 0.00 0.00 177.39 175.38 1uel s GLU 89 N -2.85 0.30 -0.94 3.23 2.56 -1.26 -4.99 118.70 114.76 1uel s GLU 89 Ca 0.07 -0.16 -0.07 0.00 0.00 0.00 0.00 54.97 54.81 1uel s GLU 89 Cb 0.08 -0.28 0.01 0.00 2.00 0.00 0.00 34.13 35.94 1uel s GLU 89 CO 0.20 0.08 0.14 1.58 -0.56 0.00 0.00 175.26 176.69 1uel n HIS 90 N 2.92 -0.84 -0.43 5.30 -0.00 -1.26 -4.84 115.22 116.06 1uel n HIS 90 Ca -0.13 0.28 -0.02 0.00 0.46 0.00 0.00 57.72 58.31 1uel n HIS 90 Cb 0.59 -1.81 -0.03 0.00 -0.12 0.00 0.00 29.99 28.61 1uel n HIS 90 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 1uel n HIS 91 N -3.43 0.00 0.27 1.57 1.44 -1.26 -4.64 115.22 109.17 1uel n HIS 91 Ca -0.17 -0.77 0.17 0.00 -2.01 0.00 0.00 57.72 54.94 1uel n HIS 91 Cb 0.43 -0.65 0.83 0.00 0.12 0.00 0.00 29.99 30.72 1uel n HIS 91 CO 0.00 0.00 0.00 1.12 -2.81 0.00 0.00 176.34 174.65 1uel h HIS 92 N 2.59 0.00 0.00 -1.40 2.07 -1.98 -1.85 115.15 114.58 1uel h HIS 92 Ca 0.04 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.56 1uel h HIS 92 Cb 0.77 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.75 1uel h HIS 92 CO 0.68 0.00 0.05 1.25 -3.07 0.00 0.00 177.93 176.84 1uel h HIS 93 N 0.00 0.00 0.00 6.12 6.17 -2.01 -3.05 115.15 122.38 1uel h HIS 93 Ca 0.05 0.00 -0.00 0.00 0.71 0.00 0.00 60.37 61.13 1uel h HIS 93 Cb 0.69 0.00 -0.00 0.00 2.52 0.00 0.00 27.41 30.62 1uel h HIS 93 CO 0.00 0.00 -0.00 1.25 0.71 0.00 0.00 177.93 179.89 1uel h HIS 94 N 0.00 0.00 0.00 5.26 6.17 -1.74 -3.53 115.15 121.31 1uel h HIS 94 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 1uel h HIS 94 Cb 0.11 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.04 1uel h HIS 94 CO 0.00 0.00 0.00 -2.39 0.71 0.00 0.00 177.93 176.25