#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 -1.74 2.12 6.02 -1.26 -0.99 117.38 124.84 1uel n GLN 2 Ca 0.00 -3.47 -0.42 0.00 -0.01 0.00 0.00 57.00 53.10 1uel n GLN 2 Cb 0.00 -3.16 -0.02 0.00 1.02 0.00 0.00 30.24 28.08 1uel n GLN 2 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 1uel s VAL 3 N 2.16 2.04 0.12 5.09 1.01 -0.36 -4.46 120.40 125.98 1uel s VAL 3 Ca 0.45 0.03 -0.30 0.00 0.00 0.00 0.00 61.98 62.16 1uel s VAL 3 Cb 0.04 -3.02 -0.06 0.00 0.00 0.00 0.00 36.38 33.34 1uel s VAL 3 CO 0.01 0.00 0.96 -0.89 0.00 0.00 0.00 175.10 175.18 1uel s THR 4 N 0.77 4.48 0.10 3.92 2.01 -1.18 -0.88 115.64 124.86 1uel s THR 4 Ca 0.71 2.07 0.05 0.00 0.31 0.00 0.00 61.69 64.83 1uel s THR 4 Cb -0.49 -4.32 -0.04 0.00 0.01 0.00 0.00 72.50 67.65 1uel s THR 4 CO 0.38 0.32 0.01 -0.76 -0.69 0.00 0.00 174.62 173.88 1uel s LEU 5 N -0.05 3.49 -0.02 4.42 2.01 0.12 -0.78 118.68 127.88 1uel s LEU 5 Ca 0.47 -0.19 0.00 0.00 0.01 0.00 0.00 54.13 54.42 1uel s LEU 5 Cb -0.23 -2.20 0.02 0.00 0.01 0.00 0.00 46.19 43.78 1uel s LEU 5 CO 0.30 0.16 0.00 -0.75 1.01 0.00 0.00 176.35 177.07 1uel s LYS 6 N -2.44 0.13 0.56 1.70 2.20 -0.43 -1.63 119.74 119.83 1uel s LYS 6 Ca 0.27 0.06 -0.00 0.00 -0.36 0.00 0.00 55.97 55.93 1uel s LYS 6 Cb -0.11 -0.27 0.03 0.00 -1.51 0.00 0.00 37.83 35.96 1uel s LYS 6 CO 0.19 -0.08 0.80 0.95 -0.36 0.00 0.00 175.35 176.84 1uel s THR 7 N 0.64 2.88 0.33 3.43 -4.23 -0.02 -1.35 115.64 117.32 1uel s THR 7 Ca -0.06 -0.55 0.28 0.00 -1.18 0.00 0.00 61.69 60.18 1uel s THR 7 Cb -0.09 -3.10 0.29 0.00 1.34 0.00 0.00 72.50 70.95 1uel s THR 7 CO -0.01 -0.08 2.02 -0.07 -0.54 0.00 0.00 174.62 175.94 1uel h LEU 8 N 0.02 0.00 0.00 4.79 3.38 -1.90 -1.49 115.31 120.11 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 1.29 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.04 1uel h LEU 8 CO 0.54 0.13 0.00 0.00 0.09 0.00 0.00 178.44 179.21 1uel n GLN 9 N -3.51 0.94 -2.25 1.13 6.02 -1.26 -4.90 117.38 113.55 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 0.28 -1.09 -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 -0.59 -1.79 -3.25 -1.09 6.02 -0.56 -5.01 117.38 111.11 1uel n GLN 10 Ca 0.04 0.90 -0.31 0.00 -0.01 0.00 0.00 57.00 57.62 1uel n GLN 10 Cb 0.02 -5.49 -0.05 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 -4.75 3.81 0.01 -1.09 -1.52 -1.26 -4.83 119.66 110.02 1uel s GLN 11 Ca 0.00 0.34 0.04 0.00 -1.95 0.00 0.00 55.36 53.79 1uel s GLN 11 Cb 0.00 -2.56 -0.01 0.00 -0.22 0.00 0.00 33.01 30.22 1uel s GLN 11 CO 0.00 0.21 -0.11 0.95 -0.25 0.00 0.00 175.29 176.09 1uel s THR 12 N -1.99 0.88 0.30 -0.19 -4.23 -1.26 -0.84 115.64 108.31 1uel s THR 12 Ca 0.49 -0.64 0.02 0.00 -1.18 0.00 0.00 61.69 60.39 1uel s THR 12 Cb -0.11 -0.77 -0.01 0.00 1.34 0.00 0.00 72.50 72.96 1uel s THR 12 CO 0.24 0.13 0.34 0.49 -0.54 0.00 0.00 174.62 175.28 1uel n PHE 13 N 2.48 -1.03 -4.18 3.99 3.72 -0.65 -5.00 117.46 116.80 1uel n PHE 13 Ca -0.15 -2.26 -0.18 0.00 -0.05 0.00 0.00 57.45 54.81 1uel n PHE 13 Cb 0.56 0.38 -0.12 0.00 -0.94 0.00 0.00 39.48 39.35 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 -2.93 0.79 -0.19 -1.08 0.00 -1.26 -0.70 119.74 114.36 1uel s LYS 14 Ca 0.30 -0.90 -0.02 0.00 0.00 0.00 0.00 55.97 55.35 1uel s LYS 14 Cb 0.00 -0.77 0.06 0.00 0.00 0.00 0.00 37.83 37.13 1uel s LYS 14 CO 0.21 0.17 0.02 0.42 0.00 0.00 0.00 175.35 176.18 1uel s ILE 15 N -1.23 0.62 -0.88 3.79 -1.09 -0.06 -4.92 121.20 117.43 1uel s ILE 15 Ca -0.03 -0.61 -0.25 0.00 -2.23 0.00 0.00 60.65 57.54 1uel s ILE 15 Cb -0.10 -1.10 0.02 0.00 -1.58 0.00 0.00 42.46 39.71 1uel s ILE 15 CO 0.02 -0.18 1.50 -0.62 -1.23 0.00 0.00 174.94 174.43 1uel s ASP 16 N 1.81 6.10 0.06 3.58 2.15 -1.26 -1.22 116.67 127.90 1uel s ASP 16 Ca -0.01 -0.89 0.05 0.00 0.43 0.00 0.00 52.55 52.13 1uel s ASP 16 Cb -0.17 -2.56 -0.04 0.00 -0.30 0.00 0.00 42.92 39.85 1uel s ASP 16 CO -0.08 -1.85 -0.05 -0.51 -0.17 0.00 0.00 175.17 172.51 1uel s ILE 17 N 6.27 3.70 -0.28 4.11 1.10 -0.17 -4.77 121.20 131.16 1uel s ILE 17 Ca 0.48 -0.99 -0.29 0.00 -0.51 0.00 0.00 60.65 59.34 1uel s ILE 17 Cb -0.04 -2.70 0.00 0.00 0.15 0.00 0.00 42.46 39.87 1uel s ILE 17 CO 0.01 0.22 1.24 -0.62 -2.11 0.00 0.00 174.94 173.68 1uel s ASP 18 N -1.95 6.78 0.17 4.50 -1.08 -1.26 -0.57 116.67 123.26 1uel s ASP 18 Ca 0.21 1.25 0.23 0.00 -0.52 0.00 0.00 52.55 53.72 1uel s ASP 18 Cb -0.11 -2.54 0.90 0.00 -1.46 0.00 0.00 42.92 39.70 1uel s ASP 18 CO 0.13 -0.98 1.70 -0.81 0.52 0.00 0.00 175.17 175.73 1uel n PRO 19 N 7.09 0.15 0.09 4.34 -0.04 -1.26 -2.28 135.00 143.09 1uel n PRO 19 Ca 0.14 0.30 0.12 0.00 -0.04 0.00 0.00 63.50 64.02 1uel n PRO 19 Cb 0.46 -1.75 0.28 0.00 -0.04 0.00 0.00 33.50 32.45 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 -7.64 0.54 5.08 -1.99 -3.26 114.58 107.32 1uel h GLU 20 Ca 0.00 0.00 -0.45 0.00 -1.00 0.00 0.00 59.36 57.91 1uel h GLU 20 Cb 0.44 0.00 0.14 0.00 0.50 0.00 0.00 28.75 29.83 1uel h GLU 20 CO 0.00 0.00 0.35 -1.21 -1.00 0.00 0.00 179.01 177.15 1uel s GLU 21 N -3.14 0.88 0.70 2.33 0.41 -0.97 -4.87 118.70 114.03 1uel s GLU 21 Ca 0.08 -0.06 -0.04 0.00 -0.41 0.00 0.00 54.97 54.55 1uel s GLU 21 Cb 0.12 -1.84 0.09 0.00 -1.78 0.00 0.00 34.13 30.72 1uel s GLU 21 CO 0.66 -2.31 0.98 0.95 -0.49 0.00 0.00 175.26 175.06 1uel s THR 22 N -3.55 2.30 0.51 3.63 -4.23 -1.26 -2.72 115.64 110.32 1uel s THR 22 Ca 0.68 -0.43 0.19 0.00 -1.18 0.00 0.00 61.69 60.95 1uel s THR 22 Cb -0.09 -2.88 0.33 0.00 1.34 0.00 0.00 72.50 71.20 1uel s THR 22 CO 0.52 0.00 2.06 0.58 -0.54 0.00 0.00 174.62 177.25 1uel h VAL 23 N -0.53 0.89 -0.41 2.29 2.07 -1.31 -1.34 116.25 117.91 1uel h VAL 23 Ca -0.42 -0.03 0.03 0.00 0.82 0.00 0.00 66.70 67.10 1uel h VAL 23 Cb 1.29 0.80 -0.02 0.00 -1.52 0.00 0.00 31.29 31.84 1uel h VAL 23 CO 0.51 0.01 0.27 0.50 0.02 0.00 0.00 177.57 178.88 1uel h LYS 24 N 0.08 0.44 -0.24 1.57 3.64 -1.68 -1.54 116.57 118.84 1uel h LYS 24 Ca 0.14 -0.03 -0.18 0.00 -1.27 0.00 0.00 60.65 59.31 1uel h LYS 24 Cb 0.45 -0.10 -0.00 0.00 -0.41 0.00 0.00 32.23 32.17 1uel h LYS 24 CO -0.01 0.29 -0.57 0.00 -2.27 0.00 0.00 179.45 176.88 1uel h ALA 25 N 1.76 0.54 0.01 5.00 0.00 -1.56 -0.51 119.26 124.50 1uel h ALA 25 Ca 0.16 -0.52 0.03 0.00 0.00 0.00 0.00 54.91 54.58 1uel h ALA 25 Cb 0.10 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 1uel h ALA 25 CO -0.04 0.69 -0.26 1.25 0.00 0.00 0.00 179.25 180.89 1uel h LEU 26 N 0.57 -0.76 -0.84 0.00 5.85 -1.33 -1.30 115.31 117.50 1uel h LEU 26 Ca 0.01 0.10 0.15 0.00 0.84 0.00 0.00 57.88 58.98 1uel h LEU 26 Cb 1.16 0.31 -0.10 0.00 0.37 0.00 0.00 40.66 42.41 1uel h LEU 26 CO 0.12 -0.33 0.42 0.11 -0.34 0.00 0.00 178.44 178.42 1uel h LYS 27 N -0.40 0.57 -0.37 1.25 1.57 -1.29 -1.46 116.57 116.45 1uel h LYS 27 Ca 0.06 -0.03 0.01 0.00 -1.87 0.00 0.00 60.65 58.81 1uel h LYS 27 Cb 0.48 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1uel h LYS 27 CO -0.22 0.38 0.24 1.05 -0.57 0.00 0.00 179.45 180.32 1uel h GLU 28 N 0.59 0.47 -0.65 3.15 4.11 -0.53 -0.67 114.58 121.04 1uel h GLU 28 Ca 0.46 -0.03 -0.06 0.00 0.07 0.00 0.00 59.36 59.80 1uel h GLU 28 Cb 0.67 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 29.79 1uel h GLU 28 CO -0.38 0.31 0.16 0.87 0.07 0.00 0.00 179.01 180.05 1uel h LYS 29 N 0.48 1.04 -0.12 1.06 6.56 -0.74 -0.76 116.57 124.09 1uel h LYS 29 Ca 0.14 -0.25 -0.00 0.00 -1.06 0.00 0.00 60.65 59.48 1uel h LYS 29 Cb -0.04 -0.14 -0.01 0.00 -0.57 0.00 0.00 32.23 31.48 1uel h LYS 29 CO -0.04 0.93 0.07 0.82 -2.06 0.00 0.00 179.45 179.17 1uel h ILE 30 N 0.96 1.05 -0.42 1.86 2.04 -1.13 -0.33 117.51 121.54 1uel h ILE 30 Ca 0.20 -0.13 0.01 0.00 1.00 0.00 0.00 64.86 65.94 1uel h ILE 30 Cb 0.35 0.93 -0.02 0.00 -0.74 0.00 0.00 36.82 37.34 1uel h ILE 30 CO 0.00 0.05 0.26 -0.08 0.00 0.00 0.00 178.15 178.38 1uel h GLU 31 N 0.13 0.52 -0.25 2.37 4.81 -0.97 -0.33 114.58 120.87 1uel h GLU 31 Ca 0.04 -0.03 0.02 0.00 -0.13 0.00 0.00 59.36 59.26 1uel h GLU 31 Cb 0.02 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.26 1uel h GLU 31 CO -0.01 0.34 0.10 1.03 -0.73 0.00 0.00 179.01 179.74 1uel h SER 32 N 0.53 0.13 0.58 1.04 0.87 -1.02 -1.07 113.55 114.61 1uel h SER 32 Ca 0.16 0.02 -0.03 0.00 -1.23 0.00 0.00 61.79 60.71 1uel h SER 32 Cb -0.03 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 61.94 1uel h SER 32 CO -0.06 0.11 -0.28 -0.08 -0.53 0.00 0.00 176.83 175.99 1uel h GLU 33 N 0.22 -0.75 0.00 2.24 4.57 -0.84 -3.34 114.58 116.68 1uel h GLU 33 Ca 0.11 0.05 0.00 0.00 -1.18 0.00 0.00 59.36 58.34 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 -0.10 -0.45 -0.16 0.87 -1.18 0.00 0.00 179.01 177.99 1uel h LYS 34 N -1.12 0.00 0.00 1.92 1.79 -1.15 -3.50 116.57 114.51 1uel h LYS 34 Ca -0.08 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.39 1uel h LYS 34 Cb 0.64 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.29 1uel h LYS 34 CO 0.13 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.91 1uel n GLY 35 N 1.23 -0.25 0.26 3.86 0.00 -0.41 -4.52 105.19 105.37 1uel n GLY 35 Ca 0.04 -1.51 0.10 0.00 0.00 0.00 0.00 46.02 44.65 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 -0.30 1.61 1.57 -1.82 -1.96 116.57 115.67 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 0.09 -0.17 -0.44 -0.57 0.00 0.00 179.45 178.35 1uel h ASP 37 N 0.00 0.53 0.00 0.86 3.32 -1.93 -3.07 116.42 116.14 1uel h ASP 37 Ca -0.00 -0.16 -0.27 0.00 0.02 0.00 0.00 57.03 56.62 1uel h ASP 37 Cb 0.17 -0.14 -0.04 0.00 0.22 0.00 0.00 39.33 39.54 1uel h ASP 37 CO 0.01 0.72 -1.47 0.00 -1.72 0.00 0.00 179.24 176.79 1uel n ALA 38 N -2.48 0.85 -3.34 3.45 0.00 -0.98 -4.43 120.51 113.57 1uel n ALA 38 Ca 0.00 -0.58 -0.26 0.00 0.00 0.00 0.00 53.44 52.61 1uel n ALA 38 Cb 0.36 -0.46 -0.09 0.00 0.00 0.00 0.00 19.45 19.27 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 -4.39 0.13 -2.24 0.00 3.01 -0.77 -4.93 117.46 108.27 1uel n PHE 39 Ca -0.36 -3.59 -0.39 0.00 1.01 0.00 0.00 57.45 54.12 1uel n PHE 39 Cb 0.72 -0.17 -0.02 0.00 -0.01 0.00 0.00 39.48 40.00 1uel n PHE 39 CO 0.00 0.00 0.00 -1.25 1.01 0.00 0.00 176.76 176.52 1uel s PRO 40 N -0.90 4.12 0.25 -1.08 0.04 -1.16 -3.93 135.00 132.34 1uel s PRO 40 Ca 0.34 1.94 -0.03 0.00 0.04 0.00 0.00 61.00 63.29 1uel s PRO 40 Cb 0.10 -2.79 0.47 0.00 0.04 0.00 0.00 34.50 32.33 1uel s PRO 40 CO -0.14 -0.29 1.73 0.28 0.04 0.00 0.00 177.00 178.63 1uel h VAL 41 N 2.51 0.66 0.00 -0.36 2.07 -1.91 0.37 116.25 119.58 1uel h VAL 41 Ca -0.49 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 66.87 1uel h VAL 41 Cb 1.23 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 31.16 1uel h VAL 41 CO 0.63 0.08 0.00 0.00 0.02 0.00 0.00 177.57 178.31 1uel h ALA 42 N 1.55 1.00 0.00 1.67 0.00 -1.98 -3.14 119.26 118.36 1uel h ALA 42 Ca 0.42 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.30 1uel h ALA 42 Cb 0.64 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 1uel h ALA 42 CO -0.40 0.00 -1.41 0.41 0.00 0.00 0.00 179.25 177.85 1uel n GLY 43 N -0.76 -0.38 3.75 0.00 0.00 -0.39 -5.04 105.19 102.37 1uel n GLY 43 Ca -0.01 -0.18 -0.37 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.48 3.16 0.03 1.61 -0.21 -0.02 -1.50 119.66 120.25 1uel s GLN 44 Ca -0.03 1.96 0.03 0.00 0.02 0.00 0.00 55.36 57.34 1uel s GLN 44 Cb 0.05 -2.13 -0.02 0.00 1.00 0.00 0.00 33.01 31.91 1uel s GLN 44 CO 0.33 -1.09 -0.08 0.15 -2.12 0.00 0.00 175.29 172.48 1uel s LYS 45 N -3.07 0.59 -0.10 2.91 -0.14 0.12 -4.92 119.74 115.12 1uel s LYS 45 Ca 0.73 -0.56 0.01 0.00 -1.36 0.00 0.00 55.97 54.78 1uel s LYS 45 Cb -0.34 -0.48 0.02 0.00 -1.68 0.00 0.00 37.83 35.35 1uel s LYS 45 CO 0.38 0.11 -0.10 -0.51 -0.76 0.00 0.00 175.35 174.47 1uel s LEU 46 N -0.98 1.43 -0.07 3.17 2.01 -1.26 -1.50 118.68 121.47 1uel s LEU 46 Ca -0.03 -0.33 0.01 0.00 0.01 0.00 0.00 54.13 53.79 1uel s LEU 46 Cb -0.07 -0.88 0.02 0.00 0.01 0.00 0.00 46.19 45.27 1uel s LEU 46 CO 0.00 -0.05 -0.07 -0.63 1.01 0.00 0.00 176.35 176.61 1uel s ILE 47 N 1.27 0.83 0.00 -0.59 1.09 -0.21 -0.37 121.20 123.22 1uel s ILE 47 Ca -0.03 -0.25 0.04 0.00 -1.10 0.00 0.00 60.65 59.32 1uel s ILE 47 Cb -0.14 -0.84 -0.01 0.00 -1.06 0.00 0.00 42.46 40.41 1uel s ILE 47 CO -0.04 0.31 -0.13 -0.47 -0.10 0.00 0.00 174.94 174.51 1uel s TYR 48 N 1.19 1.15 -0.82 3.97 5.04 -0.34 -1.29 117.35 126.25 1uel s TYR 48 Ca -0.06 -0.25 0.00 0.00 -2.44 0.00 0.00 57.07 54.32 1uel s TYR 48 Cb -0.14 -0.72 0.00 0.00 0.35 0.00 0.00 41.96 41.45 1uel s TYR 48 CO -0.02 -0.01 0.00 0.00 -1.34 0.00 0.00 175.55 174.19 1uel n ALA 49 N 2.54 -0.64 -0.92 3.97 0.00 -1.26 -1.01 120.51 123.18 1uel n ALA 49 Ca -0.15 0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.38 1uel n ALA 49 Cb 0.55 -1.17 0.00 0.00 0.00 0.00 0.00 19.45 18.83 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 -0.57 0.52 3.26 0.00 0.00 -1.26 -5.06 105.19 102.08 1uel n GLY 50 Ca -0.10 -0.16 -0.30 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.36 2.06 -0.02 1.61 -0.14 -0.18 -5.12 119.74 117.59 1uel s LYS 51 Ca 0.00 -0.84 -0.30 0.00 -1.36 0.00 0.00 55.97 53.47 1uel s LYS 51 Cb 0.00 -1.91 -0.05 0.00 -1.68 0.00 0.00 37.83 34.20 1uel s LYS 51 CO 0.00 0.46 1.31 0.42 -0.76 0.00 0.00 175.35 176.78 1uel s ILE 52 N -0.41 3.94 -0.11 2.17 1.01 -1.26 -1.20 121.20 125.34 1uel s ILE 52 Ca 0.05 1.31 -0.29 0.00 0.00 0.00 0.00 60.65 61.71 1uel s ILE 52 Cb -0.10 -3.84 -0.04 0.00 0.01 0.00 0.00 42.46 38.48 1uel s ILE 52 CO 0.00 0.00 1.63 -0.76 0.00 0.00 0.00 174.94 175.82 1uel s LEU 53 N 2.24 4.16 0.06 2.97 1.43 0.50 -4.96 118.68 125.08 1uel s LEU 53 Ca 0.60 2.01 -0.31 0.00 -1.03 0.00 0.00 54.13 55.41 1uel s LEU 53 Cb -0.29 -3.53 -0.07 0.00 0.03 0.00 0.00 46.19 42.33 1uel s LEU 53 CO 0.25 -1.04 1.46 0.20 0.23 0.00 0.00 176.35 177.45 1uel s ASN 54 N 3.66 6.77 0.26 2.29 0.01 -1.26 -4.76 114.94 121.91 1uel s ASN 54 Ca 0.72 2.29 -0.03 0.00 -0.71 0.00 0.00 52.86 55.14 1uel s ASN 54 Cb -0.30 -2.57 0.41 0.00 0.41 0.00 0.00 41.25 39.20 1uel s ASN 54 CO 0.29 -0.74 1.85 -2.24 -1.51 0.00 0.00 177.10 174.75 1uel h ASP 55 N 7.53 0.88 1.05 -1.22 2.03 -1.94 -1.93 116.42 122.83 1uel h ASP 55 Ca -0.41 0.03 0.00 0.00 -0.73 0.00 0.00 57.03 55.92 1uel h ASP 55 Cb 1.20 -0.15 0.00 0.00 -0.83 0.00 0.00 39.33 39.54 1uel h ASP 55 CO 0.90 0.53 -0.18 -0.67 -1.03 0.00 0.00 179.24 178.79 1uel n ASP 56 N -4.61 0.45 -4.82 4.15 2.03 -1.26 -1.98 116.55 110.51 1uel n ASP 56 Ca 0.15 0.35 -0.34 0.00 0.52 0.00 0.00 54.79 55.47 1uel n ASP 56 Cb 0.24 -0.37 -0.07 0.00 -0.72 0.00 0.00 41.12 40.20 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 -3.06 4.45 0.60 5.18 2.01 -0.73 -4.86 115.64 119.24 1uel s THR 57 Ca 0.11 1.39 -0.14 0.00 0.31 0.00 0.00 61.69 63.36 1uel s THR 57 Cb 0.16 -3.72 -0.04 0.00 0.01 0.00 0.00 72.50 68.91 1uel s THR 57 CO 0.61 -0.12 1.03 0.00 -0.69 0.00 0.00 174.62 175.45 1uel s ALA 58 N -1.93 2.89 0.36 7.40 0.00 -1.26 -1.60 121.76 127.62 1uel s ALA 58 Ca 0.55 0.17 0.10 0.00 0.00 0.00 0.00 51.96 52.79 1uel s ALA 58 Cb -0.12 -3.16 0.70 0.00 0.00 0.00 0.00 23.12 20.53 1uel s ALA 58 CO 0.17 -0.72 1.83 -0.07 0.00 0.00 0.00 175.76 176.98 1uel h LEU 59 N 0.17 0.12 -0.97 0.00 3.38 -1.65 -2.76 115.31 113.60 1uel h LEU 59 Ca -0.46 -0.04 0.25 0.00 0.09 0.00 0.00 57.88 57.73 1uel h LEU 59 Cb 1.20 -0.03 -0.13 0.00 0.09 0.00 0.00 40.66 41.79 1uel h LEU 59 CO 0.59 0.42 0.53 0.50 0.09 0.00 0.00 178.44 180.58 1uel h LYS 60 N 0.11 0.47 0.00 1.13 3.64 -1.85 -2.62 116.57 117.45 1uel h LYS 60 Ca 0.02 -0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.36 1uel h LYS 60 Cb 0.59 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 32.31 1uel h LYS 60 CO 0.04 0.31 -0.03 0.93 -2.27 0.00 0.00 179.45 178.43 1uel h GLU 61 N 0.48 0.00 -0.01 1.90 4.39 -1.86 -2.61 114.58 116.87 1uel h GLU 61 Ca 0.64 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.34 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 -0.52 0.03 -0.05 0.66 -1.16 0.00 0.00 179.01 177.97 1uel n TYR 62 N -3.22 0.00 -3.62 4.33 4.01 -1.00 -5.01 117.16 112.65 1uel n TYR 62 Ca -0.01 0.00 -0.27 0.00 -0.16 0.00 0.00 57.90 57.46 1uel n TYR 62 Cb 0.20 0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.22 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 0.46 -3.32 -1.72 -0.72 4.01 -0.98 -4.91 118.16 110.97 1uel n LYS 63 Ca 0.06 0.42 -0.43 0.00 -0.51 0.00 0.00 58.31 57.86 1uel n LYS 63 Cb 0.27 -5.14 -0.02 0.00 -0.51 0.00 0.00 35.03 29.63 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 -4.03 0.74 -4.04 -0.18 5.41 -1.26 -5.02 119.36 110.97 1uel n ILE 64 Ca 0.02 -0.18 -0.22 0.00 1.00 0.00 0.00 62.75 63.36 1uel n ILE 64 Cb 0.52 -1.82 -0.03 0.00 -0.71 0.00 0.00 39.64 37.59 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 0.61 5.91 0.11 4.38 2.15 -1.26 -5.04 116.67 123.53 1uel s ASP 65 Ca 0.68 -0.08 -0.14 0.00 0.43 0.00 0.00 52.55 53.44 1uel s ASP 65 Cb -0.55 -1.63 -0.07 0.00 -0.30 0.00 0.00 42.92 40.37 1uel s ASP 65 CO 0.45 -0.03 1.45 -0.33 -0.17 0.00 0.00 175.17 176.54 1uel h GLU 66 N 1.50 0.72 -0.00 4.34 5.08 -1.96 -3.34 114.58 120.92 1uel h GLU 66 Ca -0.50 -0.35 -0.21 0.00 -1.00 0.00 0.00 59.36 57.30 1uel h GLU 66 Cb 1.23 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.47 1uel h GLU 66 CO 0.62 0.96 -0.89 0.87 -1.00 0.00 0.00 179.01 179.57 1uel h LYS 67 N 0.49 0.28 -7.53 2.33 1.57 -1.97 -3.13 116.57 108.60 1uel h LYS 67 Ca 0.06 -0.30 -0.48 0.00 -1.87 0.00 0.00 60.65 58.06 1uel h LYS 67 Cb 0.79 0.08 0.10 0.00 0.08 0.00 0.00 32.23 33.28 1uel h LYS 67 CO 0.06 1.00 0.39 1.21 -0.57 0.00 0.00 179.45 181.55 1uel s ASN 68 N -6.98 4.77 0.02 0.86 2.47 -1.25 -4.90 114.94 109.92 1uel s ASN 68 Ca -0.04 0.99 0.05 0.00 0.42 0.00 0.00 52.86 54.28 1uel s ASN 68 Cb 0.10 -1.63 -0.03 0.00 -1.45 0.00 0.00 41.25 38.23 1uel s ASN 68 CO 0.84 -1.76 -0.14 0.72 -3.72 0.00 0.00 177.10 173.05 1uel s PHE 69 N -3.42 2.68 0.25 0.43 -0.71 -1.26 -3.51 117.98 112.44 1uel s PHE 69 Ca 0.61 -0.18 -0.01 0.00 -1.04 0.00 0.00 56.93 56.31 1uel s PHE 69 Cb -0.12 -1.53 -0.04 0.00 -1.21 0.00 0.00 43.02 40.12 1uel s PHE 69 CO 0.51 0.28 0.45 0.54 -1.34 0.00 0.00 175.22 175.66 1uel s VAL 70 N -0.93 5.15 -0.17 -2.49 0.11 0.04 -4.91 120.40 117.21 1uel s VAL 70 Ca 0.15 -0.32 -0.05 0.00 -2.93 0.00 0.00 61.98 58.83 1uel s VAL 70 Cb -0.11 -3.76 -0.03 0.00 -1.53 0.00 0.00 36.38 30.95 1uel s VAL 70 CO 0.06 -0.28 0.01 -0.69 -3.33 0.00 0.00 175.10 170.86 1uel s VAL 71 N -2.00 4.29 -0.09 2.04 1.01 -0.41 -1.31 120.40 123.94 1uel s VAL 71 Ca 0.40 -0.21 0.02 0.00 0.00 0.00 0.00 61.98 62.18 1uel s VAL 71 Cb -0.11 -2.91 -0.02 0.00 0.00 0.00 0.00 36.38 33.35 1uel s VAL 71 CO 0.30 0.48 -0.14 0.54 0.00 0.00 0.00 175.10 176.28 1uel s VAL 72 N 0.35 2.99 0.23 2.92 0.11 -0.46 -1.05 120.40 125.49 1uel s VAL 72 Ca -0.01 -0.72 0.02 0.00 -2.93 0.00 0.00 61.98 58.35 1uel s VAL 72 Cb -0.13 -2.21 -0.05 0.00 -1.53 0.00 0.00 36.38 32.46 1uel s VAL 72 CO 0.02 0.56 0.04 0.00 -3.33 0.00 0.00 175.10 172.38 1uel s MET 73 N -0.18 1.32 -0.09 1.54 0.23 -0.56 -3.60 119.30 117.96 1uel s MET 73 Ca -0.00 -1.68 -0.02 0.00 -1.03 0.00 0.00 55.69 52.95 1uel s MET 73 Cb -0.13 -0.40 0.04 0.00 -1.53 0.00 0.00 34.83 32.80 1uel s MET 73 CO 0.03 -0.19 0.03 0.54 -2.03 0.00 0.00 175.02 173.40 1uel s VAL 74 N -3.61 0.24 0.57 5.16 0.11 -1.26 -0.71 120.40 120.90 1uel s VAL 74 Ca 0.31 0.09 -0.18 0.00 -2.93 0.00 0.00 61.98 59.27 1uel s VAL 74 Cb 0.07 -0.51 -0.05 0.00 -1.53 0.00 0.00 36.38 34.36 1uel s VAL 74 CO 0.10 0.13 1.09 0.42 -3.33 0.00 0.00 175.10 173.51 1uel s THR 75 N 2.02 3.50 -0.24 5.04 -4.23 -0.56 -4.34 115.64 116.82 1uel s THR 75 Ca 0.04 0.82 -0.03 0.00 -1.18 0.00 0.00 61.69 61.34 1uel s THR 75 Cb -0.13 -3.31 0.00 0.00 1.34 0.00 0.00 72.50 70.40 1uel s THR 75 CO -0.05 -0.31 0.20 2.29 -0.54 0.00 0.00 174.62 176.20 1uel n LYS 76 N -1.65 -0.52 -0.68 3.99 2.85 -1.26 -4.89 118.16 115.99 1uel n LYS 76 Ca 0.10 0.29 -0.32 0.00 -1.05 0.00 0.00 58.31 57.33 1uel n LYS 76 Cb 0.52 -0.69 0.17 0.00 -0.65 0.00 0.00 35.03 34.38 1uel n LYS 76 CO 0.00 0.00 0.00 -2.30 -0.05 0.00 0.00 177.40 175.05 1uel n PRO 77 N -0.92 -0.97 0.00 -1.58 -0.02 -1.26 -5.00 135.00 125.25 1uel n PRO 77 Ca -0.09 -0.24 0.00 0.00 -2.02 0.00 0.00 63.50 61.15 1uel n PRO 77 Cb 0.22 -2.02 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 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 -3.02 -0.33 -0.70 -0.52 5.02 -1.26 -4.65 118.16 112.69 1uel n LYS 78 Ca 0.06 -0.31 0.03 0.00 -2.02 0.00 0.00 58.31 56.08 1uel n LYS 78 Cb 0.55 -0.80 0.05 0.00 -0.02 0.00 0.00 35.03 34.81 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1uel n ALA 79 N -0.04 2.28 -0.98 7.82 0.00 -1.26 -4.84 120.51 123.49 1uel n ALA 79 Ca 0.00 -1.82 -0.30 0.00 0.00 0.00 0.00 53.44 51.33 1uel n ALA 79 Cb 0.08 -0.53 0.17 0.00 0.00 0.00 0.00 19.45 19.17 1uel n ALA 79 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1uel s VAL 80 N -0.75 2.43 -0.69 0.00 -7.23 -1.26 -4.95 120.40 107.94 1uel s VAL 80 Ca 0.17 0.14 0.17 0.00 -1.81 0.00 0.00 61.98 60.65 1uel s VAL 80 Cb 0.18 -2.45 0.17 0.00 0.56 0.00 0.00 36.38 34.84 1uel s VAL 80 CO -0.05 -0.18 1.53 -1.20 -0.31 0.00 0.00 175.10 174.90 1uel n SER 81 N -4.16 0.34 -4.43 4.85 7.64 -1.26 -4.70 113.62 111.90 1uel n SER 81 Ca 0.07 0.60 -0.21 0.00 1.01 0.00 0.00 58.87 60.34 1uel n SER 81 Cb 0.54 -0.66 -0.10 0.00 -1.01 0.00 0.00 64.21 62.98 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 -3.19 1.51 -0.40 0.44 -4.23 -1.26 -5.09 115.64 103.41 1uel s THR 82 Ca 0.04 -2.09 -0.39 0.00 -1.18 0.00 0.00 61.69 58.07 1uel s THR 82 Cb 0.08 -2.52 -0.15 0.00 1.34 0.00 0.00 72.50 71.25 1uel s THR 82 CO 0.28 -0.24 2.11 -2.65 -0.54 0.00 0.00 174.62 173.58 1uel n PRO 83 N -0.60 0.66 -0.83 3.99 -0.02 -1.26 -4.94 135.00 131.99 1uel n PRO 83 Ca -0.05 0.19 -0.31 0.00 -2.02 0.00 0.00 63.50 61.31 1uel n PRO 83 Cb 0.64 -2.05 0.15 0.00 -0.02 0.00 0.00 33.50 32.22 1uel n PRO 83 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel s ALA 84 N 6.31 1.66 0.15 3.55 0.00 -1.26 -4.56 121.76 127.61 1uel s ALA 84 Ca 1.12 0.51 0.33 0.00 0.00 0.00 0.00 51.96 53.93 1uel s ALA 84 Cb -1.13 -3.41 1.66 0.00 0.00 0.00 0.00 23.12 20.24 1uel s ALA 84 CO 0.58 -2.52 2.01 -1.00 0.00 0.00 0.00 175.76 174.83 1uel h PRO 85 N -1.69 0.00 0.00 0.00 0.13 -1.92 0.32 132.00 128.84 1uel h PRO 85 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 1uel h PRO 85 Cb 1.26 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.39 1uel h PRO 85 CO 0.44 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.21 1uel n ALA 86 N -1.96 1.81 0.00 -0.56 0.00 -1.26 -3.77 120.51 114.77 1uel n ALA 86 Ca -0.01 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.49 1uel n ALA 86 Cb 0.15 -1.41 0.00 0.00 0.00 0.00 0.00 19.45 18.19 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 -2.24 0.00 0.31 0.00 -2.24 -0.37 -4.74 114.28 105.00 1uel n THR 87 Ca 0.03 0.00 0.17 0.00 -2.27 0.00 0.00 64.05 61.98 1uel n THR 87 Cb 0.28 -0.54 0.98 0.00 -2.10 0.00 0.00 70.33 68.95 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 0.00 -2.32 3.22 6.46 -1.17 -0.09 115.31 121.41 1uel h LEU 88 Ca 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.76 1uel h LEU 88 Cb 0.58 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.51 1uel h LEU 88 CO 0.00 0.01 0.00 1.05 -0.62 0.00 0.00 178.44 178.88 1uel h GLU 89 N 0.00 0.00 0.00 1.25 4.11 -1.81 -2.64 114.58 115.49 1uel h GLU 89 Ca -0.00 0.00 -0.10 0.00 0.07 0.00 0.00 59.36 59.33 1uel h GLU 89 Cb 0.03 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 1uel h GLU 89 CO 0.00 0.00 -1.06 1.58 0.07 0.00 0.00 179.01 179.60 1uel n HIS 90 N -2.75 0.00 -1.04 2.06 -0.00 -0.57 -4.79 115.22 108.12 1uel n HIS 90 Ca -0.02 0.00 -0.14 0.00 -0.00 0.00 0.00 57.72 57.55 1uel n HIS 90 Cb 0.07 -0.31 -0.16 0.00 -0.00 0.00 0.00 29.99 29.59 1uel n HIS 90 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1uel n HIS 91 N -3.67 0.22 0.30 1.57 8.25 -0.15 -4.69 115.22 117.05 1uel n HIS 91 Ca -0.14 -1.62 0.19 0.00 -0.26 0.00 0.00 57.72 55.88 1uel n HIS 91 Cb 0.45 -1.65 0.97 0.00 1.12 0.00 0.00 29.99 30.87 1uel n HIS 91 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 1uel h HIS 92 N 3.14 0.00 0.00 4.41 2.76 -1.73 -1.93 115.15 121.80 1uel h HIS 92 Ca 0.24 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.41 1uel h HIS 92 Cb 1.41 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.37 1uel h HIS 92 CO 1.79 0.00 0.00 0.72 -1.30 0.00 0.00 177.93 179.14 1uel n HIS 93 N -2.92 0.82 -0.22 5.26 8.25 -1.26 -4.92 115.22 120.24 1uel n HIS 93 Ca -0.02 0.35 0.00 0.00 -0.26 0.00 0.00 57.72 57.79 1uel n HIS 93 Cb 0.13 -1.06 0.00 0.00 1.12 0.00 0.00 29.99 30.18 1uel n HIS 93 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1uel n HIS 94 N -2.27 0.00 -0.32 4.41 -0.00 -0.73 -5.23 115.22 111.09 1uel n HIS 94 Ca 0.01 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.19 1uel n HIS 94 Cb 0.18 -0.92 0.00 0.00 -0.12 0.00 0.00 29.99 29.13 1uel n HIS 94 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52