#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 3.32 -1.71 2.12 6.02 -1.26 -0.99 117.38 124.88 1uel n GLN 2 Ca 0.00 -3.57 -0.43 0.00 -0.01 0.00 0.00 57.00 52.99 1uel n GLN 2 Cb 0.00 -3.17 -0.03 0.00 1.02 0.00 0.00 30.24 28.06 1uel n GLN 2 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 1uel n VAL 3 N 4.97 0.13 -2.72 5.09 0.31 -0.40 -4.40 118.33 121.30 1uel n VAL 3 Ca 0.42 -0.03 -0.41 0.00 -0.01 0.00 0.00 64.34 64.30 1uel n VAL 3 Cb 0.42 -1.89 -0.04 0.00 -0.91 0.00 0.00 33.84 31.42 1uel n VAL 3 CO 0.00 0.00 0.00 -0.89 -1.32 0.00 0.00 176.83 174.62 1uel s THR 4 N 0.97 4.47 0.13 2.52 2.01 -1.23 -0.69 115.64 123.82 1uel s THR 4 Ca 0.74 2.06 0.06 0.00 0.31 0.00 0.00 61.69 64.87 1uel s THR 4 Cb -0.54 -4.32 -0.04 0.00 0.01 0.00 0.00 72.50 67.61 1uel s THR 4 CO 0.35 0.32 -0.01 -0.76 -0.69 0.00 0.00 174.62 173.84 1uel s LEU 5 N -0.05 3.36 -0.00 4.42 2.01 0.28 -0.68 118.68 128.01 1uel s LEU 5 Ca 0.47 -0.29 0.00 0.00 0.01 0.00 0.00 54.13 54.32 1uel s LEU 5 Cb -0.24 -2.06 0.00 0.00 0.01 0.00 0.00 46.19 43.90 1uel s LEU 5 CO 0.30 0.13 -0.01 -0.75 1.01 0.00 0.00 176.35 177.04 1uel s LYS 6 N -2.60 0.07 0.38 1.70 2.20 -0.44 -2.14 119.74 118.91 1uel s LYS 6 Ca 0.26 -0.01 0.07 0.00 -0.36 0.00 0.00 55.97 55.93 1uel s LYS 6 Cb -0.11 -0.09 -0.00 0.00 -1.51 0.00 0.00 37.83 36.13 1uel s LYS 6 CO 0.18 0.00 0.51 0.95 -0.36 0.00 0.00 175.35 176.63 1uel s THR 7 N 0.07 3.43 0.32 3.43 -4.23 -0.08 -1.13 115.64 117.45 1uel s THR 7 Ca -0.00 -1.03 0.20 0.00 -1.18 0.00 0.00 61.69 59.68 1uel s THR 7 Cb -0.01 -3.17 0.19 0.00 1.34 0.00 0.00 72.50 70.85 1uel s THR 7 CO -0.00 -0.07 1.90 -0.07 -0.54 0.00 0.00 174.62 175.84 1uel h LEU 8 N 0.79 0.00 0.00 4.79 3.38 -1.90 -1.48 115.31 120.89 1uel h LEU 8 Ca -0.43 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.54 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 0.49 0.26 0.00 0.00 0.09 0.00 0.00 178.44 179.28 1uel n GLN 9 N -3.75 0.73 -1.68 1.13 6.02 -1.26 -4.89 117.38 113.69 1uel n GLN 9 Ca -0.01 0.00 -0.14 0.00 -0.01 0.00 0.00 57.00 56.83 1uel n GLN 9 Cb 0.36 -1.28 -0.04 0.00 1.02 0.00 0.00 30.24 30.30 1uel n GLN 9 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 177.06 176.99 1uel n GLN 10 N -0.78 -1.04 -2.89 -1.09 7.27 -0.56 -5.03 117.38 113.27 1uel n GLN 10 Ca 0.10 0.91 -0.27 0.00 0.07 0.00 0.00 57.00 57.81 1uel n GLN 10 Cb 0.04 -5.07 -0.01 0.00 2.41 0.00 0.00 30.24 27.62 1uel n GLN 10 CO 0.00 0.00 0.00 -0.65 0.07 0.00 0.00 177.06 176.48 1uel s GLN 11 N -3.67 3.56 0.02 3.69 -0.21 -1.26 -4.83 119.66 116.96 1uel s GLN 11 Ca 0.00 0.09 0.01 0.00 0.02 0.00 0.00 55.36 55.48 1uel s GLN 11 Cb 0.00 -2.47 -0.02 0.00 1.00 0.00 0.00 33.01 31.53 1uel s GLN 11 CO 0.00 -0.07 -0.04 0.95 -2.12 0.00 0.00 175.29 174.02 1uel s THR 12 N -2.54 0.21 0.06 -0.19 -4.23 -1.26 -0.90 115.64 106.78 1uel s THR 12 Ca 0.46 -0.69 -0.01 0.00 -1.18 0.00 0.00 61.69 60.28 1uel s THR 12 Cb -0.10 -0.29 0.00 0.00 1.34 0.00 0.00 72.50 73.45 1uel s THR 12 CO 0.40 -0.31 0.09 2.22 -0.54 0.00 0.00 174.62 176.48 1uel n PHE 13 N 2.02 -0.71 -4.28 3.99 -1.74 -0.91 -5.01 117.46 110.81 1uel n PHE 13 Ca -0.20 -0.38 -0.19 0.00 -0.56 0.00 0.00 57.45 56.11 1uel n PHE 13 Cb 0.56 0.10 -0.11 0.00 1.52 0.00 0.00 39.48 41.55 1uel n PHE 13 CO 0.00 0.00 0.00 -1.59 -0.56 0.00 0.00 176.76 174.61 1uel s LYS 14 N -2.11 1.13 -0.23 3.97 -2.85 -1.26 -0.56 119.74 117.83 1uel s LYS 14 Ca 0.04 -1.32 -0.02 0.00 -1.00 0.00 0.00 55.97 53.68 1uel s LYS 14 Cb -0.00 -1.07 0.07 0.00 -2.06 0.00 0.00 37.83 34.76 1uel s LYS 14 CO 0.03 0.21 0.03 0.42 0.10 0.00 0.00 175.35 176.14 1uel s ILE 15 N -2.16 0.80 -0.66 3.79 -1.09 0.13 -4.91 121.20 117.09 1uel s ILE 15 Ca 0.12 -0.87 -0.27 0.00 -2.23 0.00 0.00 60.65 57.41 1uel s ILE 15 Cb -0.05 -1.32 0.01 0.00 -1.58 0.00 0.00 42.46 39.52 1uel s ILE 15 CO 0.04 -0.29 1.53 -0.62 -1.23 0.00 0.00 174.94 174.38 1uel s ASP 16 N 1.72 5.80 0.13 3.58 2.15 -1.26 -1.28 116.67 127.51 1uel s ASP 16 Ca 0.00 -0.03 0.11 0.00 0.43 0.00 0.00 52.55 53.06 1uel s ASP 16 Cb -0.17 -2.55 -0.04 0.00 -0.30 0.00 0.00 42.92 39.86 1uel s ASP 16 CO -0.11 -2.04 -0.26 -0.51 -0.17 0.00 0.00 175.17 172.08 1uel s ILE 17 N 7.13 2.20 -0.18 4.11 1.10 -0.16 -4.81 121.20 130.59 1uel s ILE 17 Ca 0.50 -1.76 -0.29 0.00 -0.51 0.00 0.00 60.65 58.60 1uel s ILE 17 Cb -0.10 -1.96 -0.02 0.00 0.15 0.00 0.00 42.46 40.53 1uel s ILE 17 CO 0.19 0.06 1.42 -0.62 -2.11 0.00 0.00 174.94 173.87 1uel s ASP 18 N -2.09 6.72 0.21 4.50 -1.08 -1.26 -0.66 116.67 123.02 1uel s ASP 18 Ca 0.14 1.71 0.24 0.00 -0.52 0.00 0.00 52.55 54.11 1uel s ASP 18 Cb -0.10 -2.54 0.92 0.00 -1.46 0.00 0.00 42.92 39.74 1uel s ASP 18 CO 0.06 -0.95 1.71 -0.81 0.52 0.00 0.00 175.17 175.70 1uel n PRO 19 N 7.06 0.19 0.04 4.34 -0.04 -1.26 -2.12 135.00 143.20 1uel n PRO 19 Ca 0.16 0.34 0.12 0.00 -0.04 0.00 0.00 63.50 64.08 1uel n PRO 19 Cb 0.45 -1.81 0.23 0.00 -0.04 0.00 0.00 33.50 32.33 1uel n PRO 19 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 1uel n GLU 20 N -2.15 0.20 -1.89 0.54 1.02 -1.26 -1.47 120.64 115.63 1uel n GLU 20 Ca 0.03 0.06 -0.30 0.00 -0.02 0.00 0.00 57.16 56.94 1uel n GLU 20 Cb 0.28 -1.63 0.15 0.00 -0.02 0.00 0.00 31.44 30.22 1uel n GLU 20 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1uel s GLU 21 N -3.11 1.04 0.61 3.49 0.41 -0.90 -4.77 118.70 115.46 1uel s GLU 21 Ca 0.08 -0.22 0.02 0.00 -0.41 0.00 0.00 54.97 54.44 1uel s GLU 21 Cb 0.15 -1.87 0.07 0.00 -1.78 0.00 0.00 34.13 30.70 1uel s GLU 21 CO 0.70 -2.18 0.85 0.95 -0.49 0.00 0.00 175.26 175.09 1uel s THR 22 N -3.76 2.43 0.44 3.63 -4.23 -1.26 -1.92 115.64 110.98 1uel s THR 22 Ca 0.70 -0.70 0.11 0.00 -1.18 0.00 0.00 61.69 60.62 1uel s THR 22 Cb -0.06 -2.73 0.23 0.00 1.34 0.00 0.00 72.50 71.28 1uel s THR 22 CO 0.52 0.00 2.05 0.58 -0.54 0.00 0.00 174.62 177.23 1uel h VAL 23 N -0.10 1.09 -0.66 2.29 2.07 -1.43 -1.26 116.25 118.24 1uel h VAL 23 Ca -0.38 -0.31 -0.00 0.00 0.82 0.00 0.00 66.70 66.82 1uel h VAL 23 Cb 1.28 0.92 -0.03 0.00 -1.52 0.00 0.00 31.29 31.95 1uel h VAL 23 CO 0.46 0.11 0.40 0.50 0.02 0.00 0.00 177.57 179.06 1uel h LYS 24 N 0.23 0.89 -0.40 1.57 3.64 -1.64 -1.11 116.57 119.74 1uel h LYS 24 Ca 0.06 -0.07 -0.12 0.00 -1.27 0.00 0.00 60.65 59.25 1uel h LYS 24 Cb 0.10 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 31.72 1uel h LYS 24 CO -0.00 0.62 -0.22 0.00 -2.27 0.00 0.00 179.45 177.58 1uel h ALA 25 N 1.54 0.85 0.24 5.00 0.00 -1.54 -1.09 119.26 124.26 1uel h ALA 25 Ca 0.24 -0.37 0.01 0.00 0.00 0.00 0.00 54.91 54.78 1uel h ALA 25 Cb -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1uel h ALA 25 CO -0.05 0.64 -0.26 1.25 0.00 0.00 0.00 179.25 180.83 1uel h LEU 26 N 0.70 -0.71 -0.86 0.00 5.85 -1.00 -1.89 115.31 117.40 1uel h LEU 26 Ca 0.10 0.07 0.19 0.00 0.84 0.00 0.00 57.88 59.07 1uel h LEU 26 Cb 0.74 0.25 -0.11 0.00 0.37 0.00 0.00 40.66 41.91 1uel h LEU 26 CO 0.06 -0.38 0.39 0.11 -0.34 0.00 0.00 178.44 178.28 1uel h LYS 27 N -0.54 0.45 -0.10 1.25 1.57 -1.15 -0.99 116.57 117.07 1uel h LYS 27 Ca -0.00 -0.03 0.04 0.00 -1.87 0.00 0.00 60.65 58.80 1uel h LYS 27 Cb 0.51 -0.10 -0.06 0.00 0.08 0.00 0.00 32.23 32.66 1uel h LYS 27 CO -0.08 0.30 -0.29 1.49 -0.57 0.00 0.00 179.45 180.30 1uel h GLU 28 N 0.46 -0.37 -0.20 3.15 4.57 -0.84 -0.35 114.58 120.99 1uel h GLU 28 Ca 0.51 0.03 -0.12 0.00 -1.18 0.00 0.00 59.36 58.60 1uel h GLU 28 Cb 0.89 0.08 -0.01 0.00 -0.16 0.00 0.00 28.75 29.55 1uel h GLU 28 CO -0.47 -0.25 -0.37 -0.22 -1.18 0.00 0.00 179.01 176.52 1uel h LYS 29 N -0.39 0.44 0.01 1.92 1.63 -0.50 -0.79 116.57 118.89 1uel h LYS 29 Ca 0.09 -0.21 -0.00 0.00 -0.85 0.00 0.00 60.65 59.68 1uel h LYS 29 Cb 0.52 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.15 1uel h LYS 29 CO -0.32 0.75 -0.00 0.82 -3.45 0.00 0.00 179.45 177.25 1uel h ILE 30 N 0.37 1.04 -0.67 2.00 2.04 -1.13 -0.73 117.51 120.44 1uel h ILE 30 Ca 0.04 -0.15 0.04 0.00 1.00 0.00 0.00 64.86 65.79 1uel h ILE 30 Cb 0.82 1.14 -0.05 0.00 -0.74 0.00 0.00 36.82 38.00 1uel h ILE 30 CO 0.07 0.04 0.40 -0.08 0.00 0.00 0.00 178.15 178.58 1uel h GLU 31 N -0.07 0.74 -0.08 2.37 4.81 -0.75 -0.04 114.58 121.56 1uel h GLU 31 Ca -0.00 -0.04 -0.00 0.00 -0.13 0.00 0.00 59.36 59.18 1uel h GLU 31 Cb 0.07 -0.17 -0.00 0.00 0.63 0.00 0.00 28.75 29.28 1uel h GLU 31 CO 0.00 0.49 0.05 1.03 -0.73 0.00 0.00 179.01 179.85 1uel h SER 32 N 0.77 0.10 0.58 1.04 0.87 -1.07 -1.27 113.55 114.57 1uel h SER 32 Ca 0.28 -0.07 -0.03 0.00 -1.23 0.00 0.00 61.79 60.74 1uel h SER 32 Cb 0.08 -0.03 0.01 0.00 -0.44 0.00 0.00 62.40 62.02 1uel h SER 32 CO -0.13 0.14 -0.28 -0.08 -0.53 0.00 0.00 176.83 175.95 1uel h GLU 33 N 0.06 -0.76 0.00 2.24 4.57 -0.88 -3.35 114.58 116.45 1uel h GLU 33 Ca 0.03 0.05 0.00 0.00 -1.18 0.00 0.00 59.36 58.26 1uel h GLU 33 Cb 0.06 0.17 0.00 0.00 -0.16 0.00 0.00 28.75 28.82 1uel h GLU 33 CO -0.01 -0.46 -0.38 1.63 -1.18 0.00 0.00 179.01 178.62 1uel n LYS 34 N -5.32 0.29 0.00 1.92 4.76 -0.05 -5.05 118.16 114.71 1uel n LYS 34 Ca -0.11 0.14 0.00 0.00 -2.87 0.00 0.00 58.31 55.47 1uel n LYS 34 Cb 0.33 -1.74 0.00 0.00 -1.84 0.00 0.00 35.03 31.78 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 1.32 -0.96 0.29 0.72 0.00 -0.49 -4.50 105.19 101.57 1uel n GLY 35 Ca 0.04 -1.33 0.15 0.00 0.00 0.00 0.00 46.02 44.87 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 0.00 -0.09 1.61 2.10 -1.75 -0.90 116.57 117.54 1uel h LYS 36 Ca 0.00 0.00 -0.07 0.00 -2.00 0.00 0.00 60.65 58.58 1uel h LYS 36 Cb 0.00 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 1uel h LYS 36 CO 0.00 0.03 -0.26 -0.44 -2.00 0.00 0.00 179.45 176.78 1uel h ASP 37 N 0.00 0.15 0.01 7.07 5.19 -1.91 -2.46 116.42 124.47 1uel h ASP 37 Ca -0.00 -0.04 -0.28 0.00 -0.62 0.00 0.00 57.03 56.09 1uel h ASP 37 Cb 0.09 -0.04 -0.04 0.00 0.18 0.00 0.00 39.33 39.52 1uel h ASP 37 CO 0.00 0.42 -1.53 0.00 -3.12 0.00 0.00 179.24 175.01 1uel n ALA 38 N -2.48 0.86 -3.43 3.45 0.00 -0.74 -4.87 120.51 113.30 1uel n ALA 38 Ca -0.01 -0.60 -0.27 0.00 0.00 0.00 0.00 53.44 52.56 1uel n ALA 38 Cb 0.35 -0.46 -0.10 0.00 0.00 0.00 0.00 19.45 19.24 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 -4.32 -0.40 -2.40 0.00 3.72 -0.42 -4.93 117.46 108.71 1uel n PHE 39 Ca -0.36 -3.44 -0.38 0.00 -0.05 0.00 0.00 57.45 53.22 1uel n PHE 39 Cb 0.75 0.12 -0.03 0.00 -0.94 0.00 0.00 39.48 39.37 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 -0.23 4.20 0.25 -1.08 0.04 -0.93 -3.96 135.00 133.30 1uel s PRO 40 Ca 0.32 1.74 -0.03 0.00 0.04 0.00 0.00 61.00 63.07 1uel s PRO 40 Cb 0.04 -2.73 0.48 0.00 0.04 0.00 0.00 34.50 32.33 1uel s PRO 40 CO -0.19 -0.17 1.73 0.28 0.04 0.00 0.00 177.00 178.70 1uel h VAL 41 N 2.43 0.65 0.00 -0.36 2.07 -1.90 -0.33 116.25 118.82 1uel h VAL 41 Ca -0.48 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 66.88 1uel h VAL 41 Cb 1.22 0.15 0.00 0.00 -1.52 0.00 0.00 31.29 31.15 1uel h VAL 41 CO 0.63 0.08 0.00 0.00 0.02 0.00 0.00 177.57 178.31 1uel n ALA 42 N -2.50 1.92 0.00 1.67 0.00 -1.26 -3.27 120.51 117.07 1uel n ALA 42 Ca 0.15 -0.07 0.00 0.00 0.00 0.00 0.00 53.44 53.52 1uel n ALA 42 Cb 0.43 -1.19 0.00 0.00 0.00 0.00 0.00 19.45 18.69 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 -0.26 0.00 3.75 0.00 0.00 -0.47 -0.99 105.19 107.23 1uel n GLY 43 Ca 0.09 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.73 1uel n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1uel s GLN 44 N -0.84 3.25 0.02 1.61 -0.21 -0.26 -0.96 119.66 122.27 1uel s GLN 44 Ca 0.00 2.07 0.03 0.00 0.02 0.00 0.00 55.36 57.48 1uel s GLN 44 Cb 0.00 -2.24 -0.01 0.00 1.00 0.00 0.00 33.01 31.75 1uel s GLN 44 CO 0.00 -1.05 -0.09 0.15 -2.12 0.00 0.00 175.29 172.18 1uel s LYS 45 N -2.92 0.68 -0.12 2.91 1.02 -0.03 -4.88 119.74 116.41 1uel s LYS 45 Ca 0.71 -0.53 0.01 0.00 0.02 0.00 0.00 55.97 56.18 1uel s LYS 45 Cb -0.36 -0.62 0.02 0.00 -0.52 0.00 0.00 37.83 36.34 1uel s LYS 45 CO 0.42 0.16 -0.15 -0.51 -0.92 0.00 0.00 175.35 174.35 1uel s LEU 46 N -0.79 1.69 -0.07 3.17 2.01 -1.26 -1.46 118.68 121.97 1uel s LEU 46 Ca -0.01 -0.43 0.01 0.00 0.01 0.00 0.00 54.13 53.71 1uel s LEU 46 Cb -0.06 -1.09 0.02 0.00 0.01 0.00 0.00 46.19 45.07 1uel s LEU 46 CO 0.00 -0.00 -0.07 -0.63 1.01 0.00 0.00 176.35 176.66 1uel s ILE 47 N 1.10 0.80 -0.01 -0.59 1.09 -0.18 -0.46 121.20 122.96 1uel s ILE 47 Ca -0.04 -0.24 0.03 0.00 -1.10 0.00 0.00 60.65 59.30 1uel s ILE 47 Cb -0.14 -0.80 -0.01 0.00 -1.06 0.00 0.00 42.46 40.45 1uel s ILE 47 CO -0.03 0.30 -0.09 -0.47 -0.10 0.00 0.00 174.94 174.54 1uel s TYR 48 N 1.11 0.85 -1.10 3.97 5.04 -0.44 -1.15 117.35 125.64 1uel s TYR 48 Ca -0.07 -0.16 0.00 0.00 -2.44 0.00 0.00 57.07 54.39 1uel s TYR 48 Cb -0.14 -0.55 0.00 0.00 0.35 0.00 0.00 41.96 41.62 1uel s TYR 48 CO -0.01 -0.02 0.00 0.00 -1.34 0.00 0.00 175.55 174.18 1uel n ALA 49 N 2.88 -0.60 -1.04 3.97 0.00 -1.26 -0.82 120.51 123.64 1uel n ALA 49 Ca -0.14 0.13 -0.01 0.00 0.00 0.00 0.00 53.44 53.42 1uel n ALA 49 Cb 0.57 -1.41 -0.01 0.00 0.00 0.00 0.00 19.45 18.60 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 -0.62 0.50 3.04 0.00 0.00 -1.26 -5.06 105.19 101.80 1uel n GLY 50 Ca -0.13 -0.76 -0.26 0.00 0.00 0.00 0.00 46.02 44.86 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 -1.66 1.95 0.01 1.61 1.02 -0.00 -5.12 119.74 117.54 1uel s LYS 51 Ca 0.00 -0.49 -0.30 0.00 0.02 0.00 0.00 55.97 55.20 1uel s LYS 51 Cb 0.00 -1.63 -0.06 0.00 -0.52 0.00 0.00 37.83 35.62 1uel s LYS 51 CO 0.00 0.00 1.47 0.42 -0.92 0.00 0.00 175.35 176.32 1uel s ILE 52 N 0.78 3.57 0.09 2.17 1.01 -1.26 -1.33 121.20 126.24 1uel s ILE 52 Ca -0.12 0.95 -0.31 0.00 0.00 0.00 0.00 60.65 61.17 1uel s ILE 52 Cb -0.16 -3.61 -0.08 0.00 0.01 0.00 0.00 42.46 38.63 1uel s ILE 52 CO 0.02 -0.01 1.43 -0.76 0.00 0.00 0.00 174.94 175.62 1uel s LEU 53 N 2.61 4.36 -0.06 2.97 1.43 0.39 -4.96 118.68 125.41 1uel s LEU 53 Ca 0.66 2.31 -0.30 0.00 -1.03 0.00 0.00 54.13 55.78 1uel s LEU 53 Cb -0.33 -3.58 -0.04 0.00 0.03 0.00 0.00 46.19 42.27 1uel s LEU 53 CO 0.28 -0.70 1.45 0.21 0.23 0.00 0.00 176.35 177.81 1uel s ASN 54 N 1.43 6.81 0.28 2.29 3.84 -1.26 -4.77 114.94 123.56 1uel s ASN 54 Ca 0.66 2.05 0.03 0.00 0.21 0.00 0.00 52.86 55.80 1uel s ASN 54 Cb -0.36 -2.55 0.68 0.00 -0.55 0.00 0.00 41.25 38.47 1uel s ASN 54 CO 0.30 -0.80 1.71 0.44 -2.79 0.00 0.00 177.10 175.96 1uel h ASP 55 N 8.48 0.38 0.67 -4.21 5.19 -1.94 -2.12 116.42 122.87 1uel h ASP 55 Ca -0.35 0.14 0.00 0.00 -0.62 0.00 0.00 57.03 56.19 1uel h ASP 55 Cb 1.16 0.10 0.00 0.00 0.18 0.00 0.00 39.33 40.77 1uel h ASP 55 CO 0.94 0.05 -0.61 -0.67 -3.12 0.00 0.00 179.24 175.83 1uel n ASP 56 N -5.00 0.59 -4.79 6.45 2.03 -1.26 -1.76 116.55 112.82 1uel n ASP 56 Ca 0.21 -0.06 -0.37 0.00 0.52 0.00 0.00 54.79 55.09 1uel n ASP 56 Cb 0.60 0.26 -0.06 0.00 -0.72 0.00 0.00 41.12 41.20 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 -3.10 4.35 0.51 5.18 2.01 -0.80 -4.88 115.64 118.91 1uel s THR 57 Ca 0.08 1.64 -0.18 0.00 0.31 0.00 0.00 61.69 63.53 1uel s THR 57 Cb 0.15 -4.00 -0.08 0.00 0.01 0.00 0.00 72.50 68.59 1uel s THR 57 CO 0.72 0.24 1.01 0.00 -0.69 0.00 0.00 174.62 175.90 1uel s ALA 58 N -1.49 2.92 0.29 7.40 0.00 -1.26 -2.33 121.76 127.29 1uel s ALA 58 Ca 0.45 0.41 -0.01 0.00 0.00 0.00 0.00 51.96 52.82 1uel s ALA 58 Cb -0.19 -3.20 0.44 0.00 0.00 0.00 0.00 23.12 20.17 1uel s ALA 58 CO 0.24 -0.34 1.86 -0.07 0.00 0.00 0.00 175.76 177.45 1uel h LEU 59 N 1.19 0.77 -2.04 0.00 3.38 -1.36 -2.10 115.31 115.14 1uel h LEU 59 Ca -0.48 -0.11 0.11 0.00 0.09 0.00 0.00 57.88 57.48 1uel h LEU 59 Cb 1.20 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.74 1uel h LEU 59 CO 0.60 0.72 0.38 0.07 0.09 0.00 0.00 178.44 180.29 1uel h LYS 60 N 0.82 0.00 0.00 1.13 2.10 -1.53 -1.90 116.57 117.19 1uel h LYS 60 Ca 0.19 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.81 1uel h LYS 60 Cb 0.21 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.54 1uel h LYS 60 CO -0.01 0.00 -0.13 0.93 -2.00 0.00 0.00 179.45 178.24 1uel h GLU 61 N 0.00 0.00 -0.02 0.07 4.39 -1.69 -2.92 114.58 114.41 1uel h GLU 61 Ca 0.18 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.88 1uel h GLU 61 Cb 0.93 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.58 1uel h GLU 61 CO -0.00 0.13 -0.30 0.66 -1.16 0.00 0.00 179.01 178.34 1uel n TYR 62 N -3.30 0.00 -3.66 4.33 4.01 -0.72 -5.00 117.16 112.82 1uel n TYR 62 Ca 0.00 0.00 -0.27 0.00 -0.16 0.00 0.00 57.90 57.47 1uel n TYR 62 Cb 0.37 0.00 -0.02 0.00 -0.31 0.00 0.00 39.34 39.38 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 0.43 -3.16 -1.75 -0.72 4.01 -1.10 -4.94 118.16 110.93 1uel n LYS 63 Ca 0.10 0.39 -0.42 0.00 -0.51 0.00 0.00 58.31 57.88 1uel n LYS 63 Cb 0.49 -5.09 -0.00 0.00 -0.51 0.00 0.00 35.03 29.91 1uel n LYS 63 CO 0.00 0.00 0.00 -0.89 -1.11 0.00 0.00 177.40 175.40 1uel n ILE 64 N -4.01 1.83 -4.12 -0.18 5.41 -1.26 -5.04 119.36 112.00 1uel n ILE 64 Ca 0.03 -0.46 -0.22 0.00 1.00 0.00 0.00 62.75 63.10 1uel n ILE 64 Cb 0.52 -1.88 -0.05 0.00 -0.71 0.00 0.00 39.64 37.51 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 -0.06 5.06 0.20 4.38 2.15 -1.26 -4.99 116.67 122.15 1uel s ASP 65 Ca 0.56 -0.49 -0.05 0.00 0.43 0.00 0.00 52.55 52.99 1uel s ASP 65 Cb -0.50 -1.06 0.15 0.00 -0.30 0.00 0.00 42.92 41.20 1uel s ASP 65 CO 0.61 -0.12 1.61 -0.33 -0.17 0.00 0.00 175.17 176.77 1uel h GLU 66 N 1.58 0.82 -0.01 4.34 5.08 -1.96 -3.30 114.58 121.12 1uel h GLU 66 Ca -0.46 -0.34 -0.22 0.00 -1.00 0.00 0.00 59.36 57.34 1uel h GLU 66 Cb 1.25 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1uel h GLU 66 CO 0.61 0.96 -0.92 0.87 -1.00 0.00 0.00 179.01 179.52 1uel h LYS 67 N 0.71 0.44 -7.29 2.33 1.57 -1.97 -3.25 116.57 109.10 1uel h LYS 67 Ca 0.10 -0.45 -0.51 0.00 -1.87 0.00 0.00 60.65 57.91 1uel h LYS 67 Cb 0.75 0.13 0.12 0.00 0.08 0.00 0.00 32.23 33.30 1uel h LYS 67 CO 0.06 1.11 0.34 -0.80 -0.57 0.00 0.00 179.45 179.59 1uel s ASN 68 N -7.08 4.79 -0.03 0.86 -0.87 -1.24 -4.92 114.94 106.44 1uel s ASN 68 Ca -0.06 1.82 0.06 0.00 -1.57 0.00 0.00 52.86 53.11 1uel s ASN 68 Cb 0.09 -2.52 -0.02 0.00 -0.02 0.00 0.00 41.25 38.77 1uel s ASN 68 CO 0.87 -1.84 -0.20 0.72 -2.57 0.00 0.00 177.10 174.07 1uel s PHE 69 N -2.82 2.52 0.38 2.20 -0.12 -1.26 -3.55 117.98 115.33 1uel s PHE 69 Ca 0.62 -0.30 -0.02 0.00 -0.05 0.00 0.00 56.93 57.17 1uel s PHE 69 Cb -0.17 -1.57 -0.04 0.00 -0.63 0.00 0.00 43.02 40.62 1uel s PHE 69 CO 0.53 0.07 0.63 0.54 -0.05 0.00 0.00 175.22 176.94 1uel s VAL 70 N -0.67 5.02 -0.13 -2.49 0.11 0.15 -4.89 120.40 117.50 1uel s VAL 70 Ca 0.11 -0.14 -0.02 0.00 -2.93 0.00 0.00 61.98 59.00 1uel s VAL 70 Cb -0.10 -3.84 -0.02 0.00 -1.53 0.00 0.00 36.38 30.88 1uel s VAL 70 CO -0.00 -0.61 -0.07 -0.69 -3.33 0.00 0.00 175.10 170.40 1uel s VAL 71 N -2.41 3.63 -0.07 2.04 1.01 -0.30 -1.33 120.40 122.98 1uel s VAL 71 Ca 0.43 -0.46 0.03 0.00 0.00 0.00 0.00 61.98 61.98 1uel s VAL 71 Cb -0.10 -2.55 -0.02 0.00 0.00 0.00 0.00 36.38 33.71 1uel s VAL 71 CO 0.38 0.53 -0.15 0.54 0.00 0.00 0.00 175.10 176.39 1uel s VAL 72 N 0.07 2.98 0.23 2.92 0.11 -0.28 -1.01 120.40 125.42 1uel s VAL 72 Ca -0.02 -0.74 0.01 0.00 -2.93 0.00 0.00 61.98 58.30 1uel s VAL 72 Cb -0.14 -2.18 -0.05 0.00 -1.53 0.00 0.00 36.38 32.49 1uel s VAL 72 CO 0.03 0.57 0.09 0.00 -3.33 0.00 0.00 175.10 172.46 1uel s MET 73 N -0.45 1.31 -0.24 1.54 0.23 -0.54 -3.73 119.30 117.42 1uel s MET 73 Ca 0.06 -1.69 -0.01 0.00 -1.03 0.00 0.00 55.69 53.01 1uel s MET 73 Cb -0.12 -0.15 0.07 0.00 -1.53 0.00 0.00 34.83 33.10 1uel s MET 73 CO 0.02 -0.29 0.03 0.54 -2.03 0.00 0.00 175.02 173.29 1uel s VAL 74 N -3.82 0.88 0.87 5.16 0.11 -1.26 -0.85 120.40 121.48 1uel s VAL 74 Ca 0.35 -0.96 -0.13 0.00 -2.93 0.00 0.00 61.98 58.31 1uel s VAL 74 Cb 0.07 -1.41 0.13 0.00 -1.53 0.00 0.00 36.38 33.64 1uel s VAL 74 CO 0.11 -0.31 1.23 0.42 -3.33 0.00 0.00 175.10 173.22 1uel s THR 75 N 1.67 2.01 -0.12 5.04 -4.23 -0.13 -4.97 115.64 114.91 1uel s THR 75 Ca 0.01 -0.02 -0.33 0.00 -1.18 0.00 0.00 61.69 60.17 1uel s THR 75 Cb -0.18 -2.99 -0.10 0.00 1.34 0.00 0.00 72.50 70.57 1uel s THR 75 CO -0.12 0.00 1.98 0.29 -0.54 0.00 0.00 174.62 176.23 1uel n LYS 76 N -3.48 2.10 -0.96 3.99 5.02 -1.26 -4.70 118.16 118.88 1uel n LYS 76 Ca 0.11 0.73 -0.34 0.00 -2.02 0.00 0.00 58.31 56.80 1uel n LYS 76 Cb 0.60 -2.74 0.12 0.00 -0.02 0.00 0.00 35.03 32.99 1uel n LYS 76 CO 0.00 0.00 0.00 -2.30 -0.52 0.00 0.00 177.40 174.58 1uel n PRO 77 N 7.23 -0.07 0.00 1.97 -0.02 -1.26 -4.88 135.00 137.96 1uel n PRO 77 Ca 0.25 0.04 0.13 0.00 -2.02 0.00 0.00 63.50 61.90 1uel n PRO 77 Cb 0.32 -2.05 0.37 0.00 -0.02 0.00 0.00 33.50 32.11 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 -2.17 1.75 -3.19 -0.52 4.76 -0.16 -4.38 118.16 114.25 1uel n LYS 78 Ca 0.10 -1.19 -0.18 0.00 -2.87 0.00 0.00 58.31 54.16 1uel n LYS 78 Cb 0.52 -1.48 -0.03 0.00 -1.84 0.00 0.00 35.03 32.20 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 0.42 2.05 -2.39 7.82 0.00 -1.26 -5.10 120.51 122.04 1uel n ALA 79 Ca 0.16 -3.41 -0.08 0.00 0.00 0.00 0.00 53.44 50.12 1uel n ALA 79 Cb 0.43 -0.92 -0.10 0.00 0.00 0.00 0.00 19.45 18.85 1uel n ALA 79 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1uel s VAL 80 N -2.37 0.20 0.00 0.00 0.11 -1.26 -4.88 120.40 112.20 1uel s VAL 80 Ca 0.40 -1.51 0.00 0.00 -2.93 0.00 0.00 61.98 57.93 1uel s VAL 80 Cb 0.34 -1.10 0.00 0.00 -1.53 0.00 0.00 36.38 34.08 1uel s VAL 80 CO -0.08 -0.83 0.00 -1.20 -3.33 0.00 0.00 175.10 169.66 1uel n SER 81 N 0.61 -2.48 -4.78 3.54 7.64 -1.26 -5.00 113.62 111.90 1uel n SER 81 Ca -0.17 0.00 -0.33 0.00 1.01 0.00 0.00 58.87 59.38 1uel n SER 81 Cb 0.59 -2.77 0.04 0.00 -1.01 0.00 0.00 64.21 61.05 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 -1.12 3.34 0.96 0.44 -4.23 -1.26 -4.93 115.64 108.85 1uel s THR 82 Ca 0.00 0.65 -0.14 0.00 -1.18 0.00 0.00 61.69 61.02 1uel s THR 82 Cb 0.00 -3.17 0.17 0.00 1.34 0.00 0.00 72.50 70.84 1uel s THR 82 CO 0.00 -0.37 1.17 -2.16 -0.54 0.00 0.00 174.62 172.73 1uel s PRO 83 N -4.01 0.71 -0.68 3.99 0.04 -1.26 -5.06 135.00 128.74 1uel s PRO 83 Ca 0.67 0.07 0.05 0.00 0.04 0.00 0.00 61.00 61.84 1uel s PRO 83 Cb -0.20 -1.81 0.22 0.00 0.04 0.00 0.00 34.50 32.75 1uel s PRO 83 CO 0.39 -2.44 0.67 0.00 0.04 0.00 0.00 177.00 175.66 1uel n ALA 84 N -3.89 3.85 1.08 8.56 0.00 -1.26 -4.96 120.51 123.89 1uel n ALA 84 Ca 0.09 -4.69 0.08 0.00 0.00 0.00 0.00 53.44 48.93 1uel n ALA 84 Cb 0.59 -0.98 0.50 0.00 0.00 0.00 0.00 19.45 19.57 1uel n ALA 84 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1uel n PRO 85 N 1.27 0.54 0.05 0.00 -0.04 -1.26 -2.59 135.00 132.97 1uel n PRO 85 Ca 0.26 0.00 0.09 0.00 -0.04 0.00 0.00 63.50 63.81 1uel n PRO 85 Cb 0.39 -1.49 0.37 0.00 -0.04 0.00 0.00 33.50 32.72 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1uel n ALA 86 N -0.99 1.62 -4.17 0.55 0.00 -1.26 -4.83 120.51 111.43 1uel n ALA 86 Ca 0.13 0.01 -0.19 0.00 0.00 0.00 0.00 53.44 53.38 1uel n ALA 86 Cb 0.06 -1.28 -0.05 0.00 0.00 0.00 0.00 19.45 18.18 1uel n ALA 86 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 1uel n THR 87 N -1.78 0.00 -1.04 0.00 5.66 -1.07 -5.05 114.28 111.00 1uel n THR 87 Ca 0.03 -1.67 -0.36 0.00 -3.05 0.00 0.00 64.05 59.00 1uel n THR 87 Cb 0.18 0.60 -0.04 0.00 -1.55 0.00 0.00 70.33 69.52 1uel n THR 87 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 1uel n LEU 88 N 0.00 4.57 -4.76 1.09 7.99 -1.26 -4.95 117.00 119.67 1uel n LEU 88 Ca -0.04 -2.97 -0.38 0.00 -0.01 0.00 0.00 56.01 52.61 1uel n LEU 88 Cb 0.43 -1.14 0.01 0.00 -0.11 0.00 0.00 43.42 42.61 1uel n LEU 88 CO 0.23 0.07 0.92 -0.70 -1.51 0.00 0.00 177.39 176.40 1uel s GLU 89 N 4.33 3.57 0.00 3.23 2.56 -1.26 -4.97 118.70 126.16 1uel s GLU 89 Ca 0.51 2.04 0.00 0.00 0.00 0.00 0.00 54.97 57.52 1uel s GLU 89 Cb 0.13 -2.43 0.00 0.00 2.00 0.00 0.00 34.13 33.83 1uel s GLU 89 CO 0.05 -0.78 0.00 0.72 -0.56 0.00 0.00 175.26 174.69 1uel n HIS 90 N -0.55 0.00 1.71 5.30 8.25 -1.26 -4.88 115.22 123.79 1uel n HIS 90 Ca 0.08 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.54 1uel n HIS 90 Cb 0.46 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.57 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 -0.64 0.00 0.14 4.41 8.25 -1.26 -4.23 115.22 121.89 1uel n HIS 91 Ca 0.00 0.00 0.07 0.00 -0.26 0.00 0.00 57.72 57.53 1uel n HIS 91 Cb 0.00 -0.01 0.38 0.00 1.12 0.00 0.00 29.99 31.48 1uel n HIS 91 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1uel n HIS 92 N -0.42 0.47 0.09 4.41 8.25 -1.26 -2.67 115.22 124.09 1uel n HIS 92 Ca 0.00 0.25 0.20 0.00 -0.26 0.00 0.00 57.72 57.91 1uel n HIS 92 Cb 0.04 -0.78 0.75 0.00 1.12 0.00 0.00 29.99 31.12 1uel n HIS 92 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 1uel h HIS 93 N 0.00 0.00 0.00 4.41 6.17 -2.02 -2.72 115.15 120.99 1uel h HIS 93 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 1uel h HIS 93 Cb 0.33 0.00 0.00 0.00 2.52 0.00 0.00 27.41 30.26 1uel h HIS 93 CO 0.00 0.00 0.00 0.72 0.71 0.00 0.00 177.93 179.36 1uel n HIS 94 N -3.85 0.00 0.00 5.26 8.25 -1.09 -5.26 115.22 118.53 1uel n HIS 94 Ca 0.07 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.53 1uel n HIS 94 Cb 0.58 -0.07 0.00 0.00 1.12 0.00 0.00 29.99 31.62 1uel n HIS 94 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59