#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 3.88 0.20 3.17 -0.21 -1.26 -0.79 119.66 124.65 1uel s GLN 2 Ca 0.00 -2.36 -0.30 0.00 0.02 0.00 0.00 55.36 52.71 1uel s GLN 2 Cb 0.00 -4.87 -0.09 0.00 1.00 0.00 0.00 33.01 29.05 1uel s GLN 2 CO 0.00 -1.64 1.38 0.08 -2.12 0.00 0.00 175.29 172.99 1uel s VAL 3 N 1.43 3.00 0.07 1.09 1.01 -0.25 -4.53 120.40 122.22 1uel s VAL 3 Ca 0.35 0.80 -0.29 0.00 0.00 0.00 0.00 61.98 62.84 1uel s VAL 3 Cb -0.05 -3.51 -0.05 0.00 0.00 0.00 0.00 36.38 32.76 1uel s VAL 3 CO -0.05 0.11 0.91 -0.89 0.00 0.00 0.00 175.10 175.17 1uel s THR 4 N 0.30 4.65 0.04 3.92 2.01 -1.25 -0.77 115.64 124.55 1uel s THR 4 Ca 0.60 1.94 0.02 0.00 0.31 0.00 0.00 61.69 64.56 1uel s THR 4 Cb -0.39 -4.26 -0.04 0.00 0.01 0.00 0.00 72.50 67.82 1uel s THR 4 CO 0.38 0.29 0.04 -0.76 -0.69 0.00 0.00 174.62 173.89 1uel s LEU 5 N 0.21 3.68 -0.06 4.42 2.01 0.10 -0.67 118.68 128.37 1uel s LEU 5 Ca 0.46 -0.00 -0.01 0.00 0.01 0.00 0.00 54.13 54.58 1uel s LEU 5 Cb -0.22 -2.25 0.03 0.00 0.01 0.00 0.00 46.19 43.75 1uel s LEU 5 CO 0.27 0.23 -0.01 -0.75 1.01 0.00 0.00 176.35 177.10 1uel s LYS 6 N -1.99 0.60 0.63 1.70 2.47 -0.30 -1.83 119.74 121.01 1uel s LYS 6 Ca 0.24 0.07 -0.07 0.00 -1.56 0.00 0.00 55.97 54.66 1uel s LYS 6 Cb -0.12 -0.89 0.02 0.00 -1.46 0.00 0.00 37.83 35.38 1uel s LYS 6 CO 0.16 -0.25 0.95 0.95 0.16 0.00 0.00 175.35 177.32 1uel s THR 7 N 1.70 3.29 0.28 3.43 -4.23 -0.10 -1.33 115.64 118.69 1uel s THR 7 Ca 0.01 -0.02 0.30 0.00 -1.18 0.00 0.00 61.69 60.80 1uel s THR 7 Cb -0.13 -3.34 0.33 0.00 1.34 0.00 0.00 72.50 70.70 1uel s THR 7 CO -0.04 -0.36 2.02 -0.07 -0.54 0.00 0.00 174.62 175.63 1uel h LEU 8 N -0.32 0.00 0.00 4.79 3.38 -1.89 -1.32 115.31 119.94 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 1.27 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.02 1uel h LEU 8 CO 0.61 0.10 0.00 0.00 0.09 0.00 0.00 178.44 179.24 1uel n GLN 9 N -3.35 0.86 -2.28 1.13 6.02 -1.26 -4.89 117.38 113.61 1uel n GLN 9 Ca -0.01 0.00 -0.18 0.00 -0.01 0.00 0.00 57.00 56.80 1uel n GLN 9 Cb 0.29 -1.10 -0.02 0.00 1.02 0.00 0.00 30.24 30.43 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 -0.60 -1.78 -2.94 -1.09 6.02 -0.50 -5.01 117.38 111.47 1uel n GLN 10 Ca 0.04 0.92 -0.28 0.00 -0.01 0.00 0.00 57.00 57.67 1uel n GLN 10 Cb 0.02 -5.52 -0.01 0.00 1.02 0.00 0.00 30.24 25.74 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 -4.82 3.60 0.03 -1.09 -1.52 -1.26 -4.84 119.66 109.76 1uel s GLN 11 Ca 0.00 0.13 0.02 0.00 -1.95 0.00 0.00 55.36 53.56 1uel s GLN 11 Cb 0.00 -2.48 -0.02 0.00 -0.22 0.00 0.00 33.01 30.29 1uel s GLN 11 CO 0.00 -0.03 -0.08 0.95 -0.25 0.00 0.00 175.29 175.89 1uel s THR 12 N -2.47 0.53 0.36 -0.19 -4.23 -1.26 -0.93 115.64 107.46 1uel s THR 12 Ca 0.46 -0.92 0.00 0.00 -1.18 0.00 0.00 61.69 60.05 1uel s THR 12 Cb -0.10 -0.57 0.00 0.00 1.34 0.00 0.00 72.50 73.17 1uel s THR 12 CO 0.38 -0.28 0.46 0.49 -0.54 0.00 0.00 174.62 175.13 1uel n PHE 13 N 1.74 -1.36 -4.23 3.99 3.01 -0.76 -5.01 117.46 114.84 1uel n PHE 13 Ca -0.21 -2.52 -0.19 0.00 1.01 0.00 0.00 57.45 55.54 1uel n PHE 13 Cb 0.55 0.52 -0.11 0.00 -0.01 0.00 0.00 39.48 40.43 1uel n PHE 13 CO 0.00 0.00 0.00 -1.59 1.01 0.00 0.00 176.76 176.18 1uel s LYS 14 N -2.93 0.99 -0.19 -1.08 -2.85 -1.26 -0.72 119.74 111.70 1uel s LYS 14 Ca 0.32 -1.17 -0.03 0.00 -1.00 0.00 0.00 55.97 54.09 1uel s LYS 14 Cb -0.00 -0.95 0.06 0.00 -2.06 0.00 0.00 37.83 34.88 1uel s LYS 14 CO 0.23 0.19 0.03 0.42 0.10 0.00 0.00 175.35 176.33 1uel s ILE 15 N -1.84 0.51 -0.73 3.79 -1.09 0.05 -4.91 121.20 116.98 1uel s ILE 15 Ca 0.06 -0.51 -0.27 0.00 -2.23 0.00 0.00 60.65 57.71 1uel s ILE 15 Cb -0.07 -0.99 0.02 0.00 -1.58 0.00 0.00 42.46 39.84 1uel s ILE 15 CO 0.03 -0.18 1.43 -0.62 -1.23 0.00 0.00 174.94 174.38 1uel s ASP 16 N 1.87 5.96 0.02 3.58 2.15 -1.26 -1.09 116.67 127.90 1uel s ASP 16 Ca -0.00 -0.33 0.07 0.00 0.43 0.00 0.00 52.55 52.72 1uel s ASP 16 Cb -0.17 -2.55 -0.03 0.00 -0.30 0.00 0.00 42.92 39.87 1uel s ASP 16 CO -0.08 -1.96 -0.21 -0.51 -0.17 0.00 0.00 175.17 172.24 1uel s ILE 17 N 6.54 2.57 -0.17 4.11 1.10 0.03 -4.87 121.20 130.51 1uel s ILE 17 Ca 0.43 -1.18 -0.29 0.00 -0.51 0.00 0.00 60.65 59.11 1uel s ILE 17 Cb -0.09 -2.04 -0.01 0.00 0.15 0.00 0.00 42.46 40.48 1uel s ILE 17 CO 0.15 0.40 1.15 -1.81 -2.11 0.00 0.00 174.94 172.71 1uel s ASP 18 N -1.21 7.05 0.44 4.50 1.01 -1.26 -0.64 116.67 126.55 1uel s ASP 18 Ca 0.13 1.57 0.15 0.00 0.71 0.00 0.00 52.55 55.11 1uel s ASP 18 Cb -0.10 -2.54 0.98 0.00 1.01 0.00 0.00 42.92 42.27 1uel s ASP 18 CO 0.03 -0.67 1.98 1.55 0.21 0.00 0.00 175.17 178.26 1uel h PRO 19 N 7.72 0.00 0.00 8.23 0.13 -1.95 -2.94 132.00 143.18 1uel h PRO 19 Ca -0.25 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.86 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 0.95 0.20 -0.07 0.93 -0.23 0.00 0.00 178.00 179.78 1uel h GLU 20 N 0.00 0.00 -0.00 0.86 4.39 -1.99 -3.01 114.58 114.83 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 0.36 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.01 1uel h GLU 20 CO 0.03 0.07 -0.08 0.39 -1.16 0.00 0.00 179.01 178.26 1uel n GLU 21 N -3.13 0.47 0.00 2.33 -0.58 -1.11 -4.97 120.64 113.65 1uel n GLU 21 Ca 0.03 -0.11 0.00 0.00 -0.42 0.00 0.00 57.16 56.66 1uel n GLU 21 Cb 0.50 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.87 1uel n GLU 21 CO 0.00 0.00 0.00 0.25 -0.48 0.00 0.00 177.13 176.90 1uel n THR 22 N -1.17 0.00 0.14 2.62 -2.24 -1.26 -3.91 114.28 108.46 1uel n THR 22 Ca 0.13 0.00 0.06 0.00 -2.27 0.00 0.00 64.05 61.97 1uel n THR 22 Cb 0.27 0.00 0.54 0.00 -2.10 0.00 0.00 70.33 69.04 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 1.05 -0.81 2.28 2.07 -1.21 -1.51 116.25 118.12 1uel h VAL 23 Ca 0.00 -0.10 0.08 0.00 0.82 0.00 0.00 66.70 67.49 1uel h VAL 23 Cb 0.00 0.78 -0.05 0.00 -1.52 0.00 0.00 31.29 30.49 1uel h VAL 23 CO 0.00 0.05 0.53 0.50 0.02 0.00 0.00 177.57 178.67 1uel h LYS 24 N 0.26 0.81 -0.09 1.57 3.64 -1.47 -1.87 116.57 119.41 1uel h LYS 24 Ca 0.07 -0.05 -0.16 0.00 -1.27 0.00 0.00 60.65 59.25 1uel h LYS 24 Cb -0.02 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.61 1uel h LYS 24 CO -0.01 0.53 -0.62 0.00 -2.27 0.00 0.00 179.45 177.08 1uel h ALA 25 N 1.57 0.77 0.30 5.00 0.00 -1.40 -1.09 119.26 124.42 1uel h ALA 25 Ca 0.36 -0.55 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1uel h ALA 25 Cb 0.31 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1uel h ALA 25 CO -0.13 0.73 -0.30 1.25 0.00 0.00 0.00 179.25 180.80 1uel h LEU 26 N 0.24 -0.80 -0.82 0.00 5.85 -1.17 -2.03 115.31 116.58 1uel h LEU 26 Ca -0.01 0.07 0.17 0.00 0.84 0.00 0.00 57.88 58.95 1uel h LEU 26 Cb 1.14 0.27 -0.10 0.00 0.37 0.00 0.00 40.66 42.34 1uel h LEU 26 CO 0.10 -0.43 0.35 0.11 -0.34 0.00 0.00 178.44 178.23 1uel h LYS 27 N -0.63 0.44 -0.30 1.25 1.57 -1.34 -1.67 116.57 115.89 1uel h LYS 27 Ca -0.01 -0.03 0.07 0.00 -1.87 0.00 0.00 60.65 58.81 1uel h LYS 27 Cb 0.57 -0.10 -0.06 0.00 0.08 0.00 0.00 32.23 32.72 1uel h LYS 27 CO -0.06 0.29 -0.12 1.49 -0.57 0.00 0.00 179.45 180.48 1uel h GLU 28 N 0.46 -0.07 -0.51 3.15 4.81 -0.84 0.23 114.58 121.81 1uel h GLU 28 Ca 0.47 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.60 1uel h GLU 28 Cb 0.77 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.14 1uel h GLU 28 CO -0.44 -0.04 -0.07 0.87 -0.73 0.00 0.00 179.01 178.60 1uel h LYS 29 N -0.07 0.94 -0.08 1.92 6.56 -0.75 -1.06 116.57 124.03 1uel h LYS 29 Ca 0.15 -0.33 -0.00 0.00 -1.06 0.00 0.00 60.65 59.41 1uel h LYS 29 Cb 0.30 -0.07 -0.00 0.00 -0.57 0.00 0.00 32.23 31.89 1uel h LYS 29 CO -0.35 0.99 0.05 0.82 -2.06 0.00 0.00 179.45 178.90 1uel h ILE 30 N 0.80 1.05 -0.59 1.86 2.04 -1.13 -0.38 117.51 121.16 1uel h ILE 30 Ca 0.14 -0.13 0.02 0.00 1.00 0.00 0.00 64.86 65.88 1uel h ILE 30 Cb 0.61 1.00 -0.04 0.00 -0.74 0.00 0.00 36.82 37.65 1uel h ILE 30 CO 0.04 0.05 0.37 -0.08 0.00 0.00 0.00 178.15 178.52 1uel h GLU 31 N 0.07 0.72 -0.07 2.37 4.81 -0.86 -0.31 114.58 121.31 1uel h GLU 31 Ca 0.03 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1uel h GLU 31 Cb 0.03 -0.16 -0.00 0.00 0.63 0.00 0.00 28.75 29.25 1uel h GLU 31 CO -0.01 0.47 0.04 1.03 -0.73 0.00 0.00 179.01 179.82 1uel h SER 32 N 0.74 0.08 0.17 1.04 0.87 -1.04 -0.72 113.55 114.69 1uel h SER 32 Ca 0.23 -0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.78 1uel h SER 32 Cb -0.01 -0.02 0.00 0.00 -0.44 0.00 0.00 62.40 61.93 1uel h SER 32 CO -0.09 0.06 -0.08 -0.08 -0.53 0.00 0.00 176.83 176.11 1uel h GLU 33 N 0.09 -0.21 0.00 2.24 4.57 -0.88 -3.35 114.58 117.04 1uel h GLU 33 Ca 0.03 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.22 1uel h GLU 33 Cb -0.01 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 28.63 1uel h GLU 33 CO -0.01 0.15 -0.78 1.63 -1.18 0.00 0.00 179.01 178.82 1uel n LYS 34 N -5.01 0.32 0.00 1.92 4.76 -0.14 -5.07 118.16 114.93 1uel n LYS 34 Ca -0.09 0.06 0.00 0.00 -2.87 0.00 0.00 58.31 55.41 1uel n LYS 34 Cb 0.24 -1.67 0.00 0.00 -1.84 0.00 0.00 35.03 31.76 1uel n LYS 34 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 1uel n GLY 35 N 1.33 -0.15 0.26 0.72 0.00 -0.28 -4.44 105.19 102.64 1uel n GLY 35 Ca 0.03 -1.54 0.11 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 -0.40 1.61 1.57 -1.82 -1.84 116.57 115.69 1uel h LYS 36 Ca 0.00 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.69 1uel h LYS 36 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.29 1uel h LYS 36 CO 0.00 0.10 -0.13 -0.44 -0.57 0.00 0.00 179.45 178.40 1uel h ASP 37 N 0.00 0.72 0.00 0.86 3.32 -1.93 -3.08 116.42 116.31 1uel h ASP 37 Ca -0.00 -0.22 -0.06 0.00 0.02 0.00 0.00 57.03 56.76 1uel h ASP 37 Cb 0.23 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.57 1uel h ASP 37 CO 0.01 0.88 -0.44 0.00 -1.72 0.00 0.00 179.24 177.97 1uel h ALA 38 N 1.19 0.07 -2.30 3.45 0.00 -1.66 -3.45 119.26 116.56 1uel h ALA 38 Ca 0.11 -0.59 -0.58 0.00 0.00 0.00 0.00 54.91 53.85 1uel h ALA 38 Cb 0.60 0.30 -0.38 0.00 0.00 0.00 0.00 17.79 18.30 1uel h ALA 38 CO 0.04 0.29 -0.99 1.19 0.00 0.00 0.00 179.25 179.78 1uel n PHE 39 N -4.60 -0.61 -2.29 0.00 3.72 -0.73 -4.90 117.46 108.05 1uel n PHE 39 Ca -0.13 -3.41 -0.37 0.00 -0.05 0.00 0.00 57.45 53.49 1uel n PHE 39 Cb 0.39 0.08 -0.01 0.00 -0.94 0.00 0.00 39.48 39.00 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 -0.31 3.78 0.23 -1.08 0.04 -1.16 -3.87 135.00 132.63 1uel s PRO 40 Ca 0.33 1.73 -0.06 0.00 0.04 0.00 0.00 61.00 63.04 1uel s PRO 40 Cb 0.07 -2.40 0.41 0.00 0.04 0.00 0.00 34.50 32.62 1uel s PRO 40 CO -0.18 -0.52 1.72 0.28 0.04 0.00 0.00 177.00 178.34 1uel h VAL 41 N 1.87 0.64 0.00 -0.36 2.07 -1.92 0.67 116.25 119.22 1uel h VAL 41 Ca -0.49 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 66.90 1uel h VAL 41 Cb 1.24 0.23 0.00 0.00 -1.52 0.00 0.00 31.29 31.25 1uel h VAL 41 CO 0.60 0.07 0.00 0.00 0.02 0.00 0.00 177.57 178.26 1uel n ALA 42 N -2.55 1.84 -0.01 1.67 0.00 -1.26 -3.89 120.51 116.31 1uel n ALA 42 Ca 0.13 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.63 1uel n ALA 42 Cb 0.39 -1.42 -0.04 0.00 0.00 0.00 0.00 19.45 18.38 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 0.38 -0.23 3.77 0.00 0.00 -0.66 -5.01 105.19 103.43 1uel n GLY 43 Ca 0.03 -0.10 -0.38 0.00 0.00 0.00 0.00 46.02 45.57 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 -2.23 4.04 0.04 1.61 -2.07 0.14 -2.67 119.66 118.52 1uel s GLN 44 Ca -0.02 1.76 0.07 0.00 -1.82 0.00 0.00 55.36 55.34 1uel s GLN 44 Cb 0.02 -2.61 -0.02 0.00 -1.09 0.00 0.00 33.01 29.31 1uel s GLN 44 CO 0.20 -0.31 -0.19 0.15 -1.32 0.00 0.00 175.29 173.82 1uel s LYS 45 N -2.39 1.29 -0.11 9.60 1.02 0.18 -4.94 119.74 124.39 1uel s LYS 45 Ca 0.58 -0.90 0.03 0.00 0.02 0.00 0.00 55.97 55.70 1uel s LYS 45 Cb -0.28 -1.38 0.01 0.00 -0.52 0.00 0.00 37.83 35.65 1uel s LYS 45 CO 0.36 0.35 -0.21 -0.51 -0.92 0.00 0.00 175.35 174.42 1uel s LEU 46 N -1.17 1.99 -0.05 3.17 2.01 -1.26 -1.47 118.68 121.90 1uel s LEU 46 Ca 0.06 -0.53 0.00 0.00 0.01 0.00 0.00 54.13 53.68 1uel s LEU 46 Cb -0.09 -1.31 0.02 0.00 0.01 0.00 0.00 46.19 44.83 1uel s LEU 46 CO 0.02 0.09 -0.03 -0.63 1.01 0.00 0.00 176.35 176.81 1uel s ILE 47 N 0.67 0.50 -0.02 -0.59 1.09 -0.13 -0.52 121.20 122.19 1uel s ILE 47 Ca -0.12 -0.06 0.03 0.00 -1.10 0.00 0.00 60.65 59.40 1uel s ILE 47 Cb -0.16 -0.56 -0.00 0.00 -1.06 0.00 0.00 42.46 40.68 1uel s ILE 47 CO 0.02 0.23 -0.10 -0.47 -0.10 0.00 0.00 174.94 174.53 1uel s TYR 48 N 1.20 0.95 -1.67 3.97 5.04 -0.55 -1.07 117.35 125.23 1uel s TYR 48 Ca -0.07 -0.22 -0.19 0.00 -2.44 0.00 0.00 57.07 54.15 1uel s TYR 48 Cb -0.14 -0.66 0.17 0.00 0.35 0.00 0.00 41.96 41.69 1uel s TYR 48 CO -0.02 -0.07 0.69 0.00 -1.34 0.00 0.00 175.55 174.81 1uel n ALA 49 N 3.14 -1.21 -2.15 3.97 0.00 -1.26 -1.06 120.51 121.93 1uel n ALA 49 Ca -0.17 -0.05 -0.15 0.00 0.00 0.00 0.00 53.44 53.07 1uel n ALA 49 Cb 0.55 -3.07 -0.02 0.00 0.00 0.00 0.00 19.45 16.91 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 -1.24 0.03 2.97 0.00 0.00 -1.26 -5.03 105.19 100.66 1uel n GLY 50 Ca 0.08 -0.27 -0.23 0.00 0.00 0.00 0.00 46.02 45.61 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 -4.51 1.36 -0.07 1.61 1.02 -0.22 -5.13 119.74 113.79 1uel s LYS 51 Ca 0.00 -0.30 -0.30 0.00 0.02 0.00 0.00 55.97 55.40 1uel s LYS 51 Cb 0.00 -1.18 -0.04 0.00 -0.52 0.00 0.00 37.83 36.09 1uel s LYS 51 CO 0.00 -0.01 1.32 0.42 -0.92 0.00 0.00 175.35 176.16 1uel s ILE 52 N 0.75 4.04 -0.20 2.17 1.01 -1.26 -1.48 121.20 126.23 1uel s ILE 52 Ca -0.13 1.35 -0.29 0.00 0.00 0.00 0.00 60.65 61.58 1uel s ILE 52 Cb -0.15 -3.87 -0.05 0.00 0.01 0.00 0.00 42.46 38.40 1uel s ILE 52 CO 0.02 -0.05 2.00 -0.76 0.00 0.00 0.00 174.94 176.16 1uel s LEU 53 N 2.79 3.69 -0.01 2.97 1.43 0.32 -4.96 118.68 124.92 1uel s LEU 53 Ca 0.59 1.87 -0.30 0.00 -1.03 0.00 0.00 54.13 55.26 1uel s LEU 53 Cb -0.27 -3.52 -0.05 0.00 0.03 0.00 0.00 46.19 42.38 1uel s LEU 53 CO 0.22 -1.65 1.37 0.20 0.23 0.00 0.00 176.35 176.72 1uel s ASN 54 N 6.59 6.88 0.22 2.29 0.02 -1.26 -4.76 114.94 124.92 1uel s ASN 54 Ca 0.90 2.06 -0.09 0.00 -1.02 0.00 0.00 52.86 54.72 1uel s ASN 54 Cb -0.31 -2.56 0.34 0.00 0.02 0.00 0.00 41.25 38.74 1uel s ASN 54 CO 0.35 -0.70 1.69 0.44 0.02 0.00 0.00 177.10 178.90 1uel h ASP 55 N 7.78 -0.05 1.63 -1.22 5.19 -1.93 -1.71 116.42 126.12 1uel h ASP 55 Ca -0.37 0.13 0.00 0.00 -0.62 0.00 0.00 57.03 56.17 1uel h ASP 55 Cb 1.18 0.19 0.00 0.00 0.18 0.00 0.00 39.33 40.88 1uel h ASP 55 CO 0.90 -0.03 0.00 -0.78 -3.12 0.00 0.00 179.24 176.21 1uel h ASP 56 N 0.23 0.00 -3.94 6.45 3.58 -1.95 -1.11 116.42 119.68 1uel h ASP 56 Ca 0.35 0.00 -0.48 0.00 0.42 0.00 0.00 57.03 57.32 1uel h ASP 56 Cb 0.55 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.61 1uel h ASP 56 CO -0.46 0.00 0.39 -0.89 -2.88 0.00 0.00 179.24 175.40 1uel s THR 57 N -3.20 3.87 0.57 2.25 2.01 -0.64 -4.81 115.64 115.69 1uel s THR 57 Ca 0.08 1.46 -0.15 0.00 0.31 0.00 0.00 61.69 63.39 1uel s THR 57 Cb 0.09 -3.76 -0.05 0.00 0.01 0.00 0.00 72.50 68.78 1uel s THR 57 CO 0.61 0.03 1.02 0.00 -0.69 0.00 0.00 174.62 175.60 1uel s ALA 58 N -1.66 2.93 0.25 7.40 0.00 -1.26 -1.74 121.76 127.68 1uel s ALA 58 Ca 0.56 0.20 0.20 0.00 0.00 0.00 0.00 51.96 52.92 1uel s ALA 58 Cb -0.21 -3.15 0.86 0.00 0.00 0.00 0.00 23.12 20.62 1uel s ALA 58 CO 0.26 -0.58 1.83 -0.07 0.00 0.00 0.00 175.76 177.20 1uel h LEU 59 N 0.42 0.00 -1.77 0.00 3.38 -1.84 -2.70 115.31 112.80 1uel h LEU 59 Ca -0.46 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.51 1uel h LEU 59 Cb 1.20 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.94 1uel h LEU 59 CO 0.60 0.31 0.12 0.11 0.09 0.00 0.00 178.44 179.67 1uel h LYS 60 N 0.00 0.27 0.00 1.13 1.57 -1.94 -2.93 116.57 114.66 1uel h LYS 60 Ca -0.00 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.74 1uel h LYS 60 Cb 0.73 -0.06 -0.00 0.00 0.08 0.00 0.00 32.23 32.98 1uel h LYS 60 CO 0.04 0.19 -0.06 0.93 -0.57 0.00 0.00 179.45 179.98 1uel h GLU 61 N 0.28 0.00 -0.02 3.15 4.39 -1.87 -2.41 114.58 118.10 1uel h GLU 61 Ca 0.07 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.77 1uel h GLU 61 Cb -0.01 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.64 1uel h GLU 61 CO -0.01 0.06 -0.29 0.66 -1.16 0.00 0.00 179.01 178.27 1uel n TYR 62 N -3.24 0.00 -4.22 4.33 4.01 -1.11 -5.01 117.16 111.92 1uel n TYR 62 Ca -0.00 0.00 -0.34 0.00 -0.16 0.00 0.00 57.90 57.39 1uel n TYR 62 Cb 0.28 0.00 -0.04 0.00 -0.31 0.00 0.00 39.34 39.27 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 0.27 -2.64 -1.80 -0.72 5.02 -0.91 -4.92 118.16 112.47 1uel n LYS 63 Ca 0.09 0.32 -0.42 0.00 -2.02 0.00 0.00 58.31 56.28 1uel n LYS 63 Cb 0.43 -4.75 -0.02 0.00 -0.02 0.00 0.00 35.03 30.67 1uel n LYS 63 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1uel s ILE 64 N -3.56 2.14 0.19 -0.18 1.01 -1.25 -5.03 121.20 114.53 1uel s ILE 64 Ca 0.51 0.12 0.05 0.00 0.00 0.00 0.00 60.65 61.32 1uel s ILE 64 Cb -0.28 -3.07 -0.03 0.00 0.01 0.00 0.00 42.46 39.08 1uel s ILE 64 CO 0.94 0.02 0.24 -0.62 0.00 0.00 0.00 174.94 175.52 1uel s ASP 65 N 0.63 5.94 0.15 3.58 2.15 -1.26 -5.02 116.67 122.84 1uel s ASP 65 Ca 0.65 -0.02 0.01 0.00 0.43 0.00 0.00 52.55 53.62 1uel s ASP 65 Cb -0.47 -1.67 -0.07 0.00 -0.30 0.00 0.00 42.92 40.41 1uel s ASP 65 CO 0.44 0.01 1.33 -0.33 -0.17 0.00 0.00 175.17 176.45 1uel h GLU 66 N 1.86 0.21 0.09 4.34 5.08 -1.96 -3.34 114.58 120.86 1uel h GLU 66 Ca -0.49 -0.26 -0.28 0.00 -1.00 0.00 0.00 59.36 57.34 1uel h GLU 66 Cb 1.21 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.53 1uel h GLU 66 CO 0.64 1.01 -1.38 0.87 -1.00 0.00 0.00 179.01 179.15 1uel h LYS 67 N 0.11 0.18 -7.47 2.33 1.79 -1.97 -3.31 116.57 108.23 1uel h LYS 67 Ca -0.06 -0.31 -0.46 0.00 -2.18 0.00 0.00 60.65 57.64 1uel h LYS 67 Cb 1.59 0.12 0.14 0.00 -1.58 0.00 0.00 32.23 32.49 1uel h LYS 67 CO 0.15 1.06 0.28 1.21 -1.08 0.00 0.00 179.45 181.06 1uel s ASN 68 N -6.89 3.31 0.08 0.86 2.47 -1.25 -4.95 114.94 108.57 1uel s ASN 68 Ca -0.05 0.99 0.08 0.00 0.42 0.00 0.00 52.86 54.30 1uel s ASN 68 Cb 0.08 -1.58 -0.04 0.00 -1.45 0.00 0.00 41.25 38.26 1uel s ASN 68 CO 0.85 -2.68 -0.17 0.72 -3.72 0.00 0.00 177.10 172.10 1uel s PHE 69 N -3.22 2.56 0.06 0.43 -0.12 -1.26 -3.81 117.98 112.62 1uel s PHE 69 Ca 0.64 -0.25 -0.04 0.00 -0.05 0.00 0.00 56.93 57.23 1uel s PHE 69 Cb -0.15 -1.41 -0.05 0.00 -0.63 0.00 0.00 43.02 40.78 1uel s PHE 69 CO 0.54 0.32 0.27 0.54 -0.05 0.00 0.00 175.22 176.85 1uel s VAL 70 N -1.04 5.30 -0.15 -2.49 0.11 0.15 -4.91 120.40 117.37 1uel s VAL 70 Ca 0.16 -0.04 -0.10 0.00 -2.93 0.00 0.00 61.98 59.07 1uel s VAL 70 Cb -0.11 -3.60 -0.05 0.00 -1.53 0.00 0.00 36.38 31.10 1uel s VAL 70 CO 0.08 0.21 0.17 -0.69 -3.33 0.00 0.00 175.10 171.54 1uel s VAL 71 N -1.46 5.41 -0.04 2.04 1.01 -0.23 -1.15 120.40 125.99 1uel s VAL 71 Ca 0.33 0.28 0.06 0.00 0.00 0.00 0.00 61.98 62.65 1uel s VAL 71 Cb -0.13 -3.48 -0.01 0.00 0.00 0.00 0.00 36.38 32.76 1uel s VAL 71 CO 0.22 0.51 -0.22 0.54 0.00 0.00 0.00 175.10 176.16 1uel s VAL 72 N -0.26 1.74 0.23 2.92 0.11 -0.44 -0.96 120.40 123.74 1uel s VAL 72 Ca 0.13 -0.92 0.00 0.00 -2.93 0.00 0.00 61.98 58.26 1uel s VAL 72 Cb -0.12 -1.47 -0.04 0.00 -1.53 0.00 0.00 36.38 33.22 1uel s VAL 72 CO 0.02 0.49 0.12 0.00 -3.33 0.00 0.00 175.10 172.41 1uel s MET 73 N -0.27 1.31 -0.10 1.54 0.23 -0.54 -3.39 119.30 118.08 1uel s MET 73 Ca 0.02 -1.70 -0.02 0.00 -1.03 0.00 0.00 55.69 52.95 1uel s MET 73 Cb -0.11 0.06 0.04 0.00 -1.53 0.00 0.00 34.83 33.29 1uel s MET 73 CO 0.01 -0.37 0.03 0.54 -2.03 0.00 0.00 175.02 173.21 1uel s VAL 74 N -3.97 0.22 0.37 5.16 0.11 -1.26 -0.64 120.40 120.39 1uel s VAL 74 Ca 0.38 0.05 -0.25 0.00 -2.93 0.00 0.00 61.98 59.23 1uel s VAL 74 Cb 0.07 -0.53 -0.09 0.00 -1.53 0.00 0.00 36.38 34.30 1uel s VAL 74 CO 0.13 0.09 1.03 0.42 -3.33 0.00 0.00 175.10 173.45 1uel s THR 75 N 2.02 3.81 0.74 5.04 -4.23 -1.09 -5.01 115.64 116.93 1uel s THR 75 Ca 0.04 1.44 -0.11 0.00 -1.18 0.00 0.00 61.69 61.88 1uel s THR 75 Cb -0.13 -3.77 0.04 0.00 1.34 0.00 0.00 72.50 69.97 1uel s THR 75 CO -0.06 0.06 1.08 -0.54 -0.54 0.00 0.00 174.62 174.62 1uel s LYS 76 N -2.32 2.53 1.03 3.99 1.02 -1.26 -5.00 119.74 119.72 1uel s LYS 76 Ca 0.55 1.04 -0.13 0.00 0.02 0.00 0.00 55.97 57.44 1uel s LYS 76 Cb -0.22 -1.94 0.13 0.00 -0.52 0.00 0.00 37.83 35.29 1uel s LYS 76 CO 0.28 -1.41 0.63 -2.30 -0.92 0.00 0.00 175.35 171.62 1uel n PRO 77 N -3.35 -1.10 0.00 -1.68 -0.02 -1.26 -4.97 135.00 122.62 1uel n PRO 77 Ca 0.08 -0.28 0.12 0.00 -2.02 0.00 0.00 63.50 61.41 1uel n PRO 77 Cb 0.53 -2.02 0.31 0.00 -0.02 0.00 0.00 33.50 32.31 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 -3.11 0.23 -1.71 -0.52 2.85 -1.26 -4.91 118.16 109.74 1uel n LYS 78 Ca 0.06 -0.13 -0.43 0.00 -1.05 0.00 0.00 58.31 56.76 1uel n LYS 78 Cb 0.55 -1.50 -0.02 0.00 -0.65 0.00 0.00 35.03 33.42 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 -1.27 1.68 0.00 0.58 0.00 -1.26 -2.19 120.51 118.04 1uel n ALA 79 Ca 0.08 0.38 0.00 0.00 0.00 0.00 0.00 53.44 53.90 1uel n ALA 79 Cb 0.34 -2.33 0.00 0.00 0.00 0.00 0.00 19.45 17.45 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 1.40 0.00 0.06 0.00 0.24 -1.26 -4.59 118.33 114.17 1uel n VAL 80 Ca 0.08 0.00 -0.18 0.00 -2.04 0.00 0.00 64.34 62.20 1uel n VAL 80 Cb 0.35 0.00 -0.08 0.00 -1.47 0.00 0.00 33.84 32.63 1uel n VAL 80 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 1uel h SER 81 N 0.00 0.75 -4.26 -1.34 0.02 -1.89 -3.46 113.55 103.38 1uel h SER 81 Ca 0.00 -0.61 -0.50 0.00 -0.84 0.00 0.00 61.79 59.83 1uel h SER 81 Cb 0.00 -0.23 0.09 0.00 0.14 0.00 0.00 62.40 62.39 1uel h SER 81 CO 0.00 1.42 0.37 0.42 -1.14 0.00 0.00 176.83 177.89 1uel s THR 82 N -3.26 3.78 0.78 -2.27 -4.23 -0.93 -5.07 115.64 104.45 1uel s THR 82 Ca -0.08 0.72 -0.11 0.00 -1.18 0.00 0.00 61.69 61.04 1uel s THR 82 Cb 0.08 -3.31 0.06 0.00 1.34 0.00 0.00 72.50 70.67 1uel s THR 82 CO 0.90 -0.62 1.09 -2.16 -0.54 0.00 0.00 174.62 173.29 1uel s PRO 83 N -4.49 2.16 0.16 3.99 0.04 -1.26 -5.02 135.00 130.57 1uel s PRO 83 Ca 0.62 1.14 -0.11 0.00 0.04 0.00 0.00 61.00 62.69 1uel s PRO 83 Cb -0.16 -1.89 0.00 0.00 0.04 0.00 0.00 34.50 32.49 1uel s PRO 83 CO 0.45 -1.70 0.32 0.00 0.04 0.00 0.00 177.00 176.11 1uel s ALA 84 N -2.91 -0.22 -0.66 8.56 0.00 -1.26 -5.05 121.76 120.22 1uel s ALA 84 Ca 0.61 -0.70 -0.26 0.00 0.00 0.00 0.00 51.96 51.61 1uel s ALA 84 Cb -0.17 0.80 -0.03 0.00 0.00 0.00 0.00 23.12 23.72 1uel s ALA 84 CO 0.56 -0.65 1.93 -1.25 0.00 0.00 0.00 175.76 176.35 1uel s PRO 85 N -3.93 2.55 1.10 0.00 0.04 -1.26 -4.83 135.00 128.66 1uel s PRO 85 Ca 0.14 0.50 0.00 0.00 0.04 0.00 0.00 61.00 61.67 1uel s PRO 85 Cb 0.03 -4.54 0.00 0.00 0.04 0.00 0.00 34.50 30.03 1uel s PRO 85 CO -0.02 -2.93 0.00 0.00 0.04 0.00 0.00 177.00 174.08 1uel n ALA 86 N 13.35 -1.06 0.43 8.56 0.00 -1.26 -4.15 120.51 136.37 1uel n ALA 86 Ca 0.26 0.11 0.07 0.00 0.00 0.00 0.00 53.44 53.88 1uel n ALA 86 Cb 0.51 -0.35 0.31 0.00 0.00 0.00 0.00 19.45 19.92 1uel n ALA 86 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1uel n THR 87 N -2.08 1.08 0.07 0.00 -2.24 -1.26 -4.02 114.28 105.84 1uel n THR 87 Ca 0.00 0.28 -0.12 0.00 -2.27 0.00 0.00 64.05 61.95 1uel n THR 87 Cb 0.16 -1.09 -0.05 0.00 -2.10 0.00 0.00 70.33 67.25 1uel n THR 87 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 1uel h LEU 88 N 0.00 -0.83 -1.24 3.22 5.85 -1.97 -2.94 115.31 117.40 1uel h LEU 88 Ca 0.00 0.11 0.04 0.00 0.84 0.00 0.00 57.88 58.87 1uel h LEU 88 Cb 0.24 0.33 -0.05 0.00 0.37 0.00 0.00 40.66 41.55 1uel h LEU 88 CO 0.00 -0.35 0.53 -0.08 -0.34 0.00 0.00 178.44 178.20 1uel h GLU 89 N -0.44 0.94 0.00 1.25 4.57 -1.76 -1.19 114.58 117.96 1uel h GLU 89 Ca 0.05 -0.06 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1uel h GLU 89 Cb 0.51 -0.21 0.00 0.00 -0.16 0.00 0.00 28.75 28.89 1uel h GLU 89 CO -0.22 0.62 0.00 0.72 -1.18 0.00 0.00 179.01 178.95 1uel n HIS 90 N -4.46 0.00 -0.33 0.92 8.25 -1.11 -2.08 115.22 116.41 1uel n HIS 90 Ca 0.11 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.57 1uel n HIS 90 Cb 0.14 -0.35 0.00 0.00 1.12 0.00 0.00 29.99 30.90 1uel n HIS 90 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1uel n HIS 91 N -1.35 0.00 -1.67 4.41 8.25 -0.53 -5.11 115.22 119.22 1uel n HIS 91 Ca 0.03 -0.05 -0.29 0.00 -0.26 0.00 0.00 57.72 57.16 1uel n HIS 91 Cb 0.07 -0.00 0.13 0.00 1.12 0.00 0.00 29.99 31.31 1uel n HIS 91 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 1uel s HIS 92 N -0.10 2.51 -1.25 4.41 5.04 -0.73 -4.95 115.29 120.23 1uel s HIS 92 Ca 0.00 0.77 0.06 0.00 -1.54 0.00 0.00 55.06 54.35 1uel s HIS 92 Cb 0.00 -3.48 0.29 0.00 0.04 0.00 0.00 32.58 29.43 1uel s HIS 92 CO 0.00 -2.25 1.11 1.58 -2.34 0.00 0.00 174.74 172.84 1uel n HIS 93 N -3.66 0.00 0.30 3.88 -0.00 -1.26 -3.43 115.22 111.06 1uel n HIS 93 Ca 0.08 0.00 0.19 0.00 -0.00 0.00 0.00 57.72 57.98 1uel n HIS 93 Cb 0.60 -0.38 0.85 0.00 -0.00 0.00 0.00 29.99 31.06 1uel n HIS 93 CO 0.00 0.00 0.00 1.12 -0.00 0.00 0.00 176.34 177.46 1uel h HIS 94 N 0.00 0.00 0.00 1.57 -0.00 -1.92 -3.56 115.15 111.24 1uel h HIS 94 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.37 1uel h HIS 94 Cb 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 27.49 1uel h HIS 94 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 177.93 178.65