#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lue s VAL 1 N 0.00 -0.03 0.29 3.17 1.01 -1.26 -5.07 120.40 118.51 1lue s VAL 1 Ca 0.00 0.13 -0.12 0.00 0.00 0.00 0.00 61.98 61.98 1lue s VAL 1 Cb 0.00 -0.17 -0.08 0.00 0.00 0.00 0.00 36.38 36.13 1lue s VAL 1 CO 0.00 0.05 0.66 -0.76 0.00 0.00 0.00 175.10 175.05 1lue s LEU 2 N 0.76 4.09 0.69 3.92 1.02 -1.26 -5.08 118.68 122.82 1lue s LEU 2 Ca -0.06 1.11 -0.09 0.00 0.02 0.00 0.00 54.13 55.11 1lue s LEU 2 Cb -0.08 -3.90 0.03 0.00 0.02 0.00 0.00 46.19 42.26 1lue s LEU 2 CO -0.03 -0.16 1.04 -0.94 0.02 0.00 0.00 176.35 176.27 1lue s SER 3 N -2.39 5.21 0.28 2.29 1.04 -1.26 -4.90 113.70 113.97 1lue s SER 3 Ca 0.51 0.82 -0.02 0.00 0.48 0.00 0.00 55.95 57.73 1lue s SER 3 Cb -0.11 -1.59 0.39 0.00 0.10 0.00 0.00 66.02 64.81 1lue s SER 3 CO 0.20 -1.40 1.88 -0.08 0.98 0.00 0.00 173.24 174.82 1lue h GLU 4 N -0.57 1.00 -0.93 4.02 4.57 -1.99 -1.73 114.58 118.95 1lue h GLU 4 Ca -0.45 -0.13 0.01 0.00 -1.18 0.00 0.00 59.36 57.61 1lue h GLU 4 Cb 1.28 -0.19 -0.05 0.00 -0.16 0.00 0.00 28.75 29.64 1lue h GLU 4 CO 0.63 0.76 0.62 0.78 -1.18 0.00 0.00 179.01 180.62 1lue h GLY 5 N 1.05 1.31 1.01 1.92 0.00 -1.99 -0.47 103.07 105.90 1lue h GLY 5 Ca 0.24 -0.49 -0.10 0.00 0.00 0.00 0.00 47.33 46.99 1lue h GLY 5 CO -0.03 0.48 -0.11 0.83 0.00 0.00 0.00 176.54 177.70 1lue h GLU 6 N 1.26 0.82 -0.65 4.80 5.08 -1.78 -2.58 114.58 121.54 1lue h GLU 6 Ca 0.34 -0.32 -0.02 0.00 -1.00 0.00 0.00 59.36 58.36 1lue h GLU 6 Cb -0.14 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.03 1lue h GLU 6 CO -0.08 0.95 0.32 -1.49 -1.00 0.00 0.00 179.01 177.71 1lue h TRP 7 N 0.65 0.90 -0.74 4.33 4.06 -0.88 -2.12 115.95 122.15 1lue h TRP 7 Ca 0.11 -0.03 -0.04 0.00 2.06 0.00 0.00 58.89 60.99 1lue h TRP 7 Cb 0.65 -0.29 -0.03 0.00 -1.00 0.00 0.00 29.16 28.49 1lue h TRP 7 CO 0.05 0.65 0.31 1.96 -3.56 0.00 0.00 178.44 177.86 1lue h GLN 8 N 0.92 1.09 -0.45 0.49 1.08 -0.86 0.53 115.11 117.90 1lue h GLN 8 Ca 0.23 -0.18 -0.10 0.00 -1.45 0.00 0.00 58.65 57.14 1lue h GLN 8 Cb 0.08 -0.19 -0.02 0.00 -0.05 0.00 0.00 27.48 27.31 1lue h GLN 8 CO -0.03 0.87 -0.14 -0.07 -0.95 0.00 0.00 178.83 178.51 1lue h LEU 9 N 1.07 0.84 -0.08 1.46 3.38 -1.04 -0.37 115.31 120.57 1lue h LEU 9 Ca 0.25 -0.27 -0.02 0.00 0.09 0.00 0.00 57.88 57.93 1lue h LEU 9 Cb 0.18 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.69 1lue h LEU 9 CO -0.02 0.99 -0.02 0.58 0.09 0.00 0.00 178.44 180.06 1lue h VAL 10 N 0.75 1.29 0.00 1.22 2.07 -0.93 -3.02 116.25 117.63 1lue h VAL 10 Ca 0.12 -0.92 -0.06 0.00 0.82 0.00 0.00 66.70 66.66 1lue h VAL 10 Cb 0.65 1.75 -0.01 0.00 -1.52 0.00 0.00 31.29 32.17 1lue h VAL 10 CO 0.05 0.26 -0.27 -0.07 0.02 0.00 0.00 177.57 177.55 1lue h LEU 11 N -0.19 0.00 -0.27 2.57 3.38 -0.86 -1.83 115.31 118.12 1lue h LEU 11 Ca 0.02 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.91 1lue h LEU 11 Cb 0.41 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 1lue h LEU 11 CO 0.01 0.27 -0.14 -0.74 0.09 0.00 0.00 178.44 177.93 1lue h HIS 12 N 0.00 0.65 -0.00 1.13 2.76 -1.03 -1.52 115.15 117.14 1lue h HIS 12 Ca -0.00 -0.16 -0.17 0.00 -2.20 0.00 0.00 60.37 57.83 1lue h HIS 12 Cb 0.80 -0.15 -0.02 0.00 1.55 0.00 0.00 27.41 29.58 1lue h HIS 12 CO 0.00 0.82 -0.80 -0.24 -1.30 0.00 0.00 177.93 176.41 1lue h VAL 13 N 0.30 1.56 -0.21 5.26 3.04 -1.47 -3.06 116.25 121.67 1lue h VAL 13 Ca 0.06 -2.71 -0.06 0.00 -1.01 0.00 0.00 66.70 62.97 1lue h VAL 13 Cb 0.65 2.47 -0.01 0.00 -2.01 0.00 0.00 31.29 32.38 1lue h VAL 13 CO 0.04 0.78 -0.15 -0.25 -1.01 0.00 0.00 177.57 176.98 1lue h TRP 14 N 0.01 0.36 -0.29 3.17 2.91 -1.22 -1.54 115.95 119.35 1lue h TRP 14 Ca -0.01 -0.05 0.00 0.00 1.13 0.00 0.00 58.89 59.96 1lue h TRP 14 Cb 1.41 -0.10 -0.01 0.00 -0.51 0.00 0.00 29.16 29.95 1lue h TRP 14 CO 0.00 0.49 0.19 0.00 -1.03 0.00 0.00 178.44 178.08 1lue h ALA 15 N 1.53 1.78 -0.06 2.65 0.00 -1.17 -0.77 119.26 123.22 1lue h ALA 15 Ca 0.06 -0.03 -0.24 0.00 0.00 0.00 0.00 54.91 54.71 1lue h ALA 15 Cb 0.46 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 18.14 1lue h ALA 15 CO 0.03 0.20 -0.90 0.87 0.00 0.00 0.00 179.25 179.45 1lue h LYS 16 N 0.39 0.65 -0.88 0.00 1.79 -1.35 -3.11 116.57 114.07 1lue h LYS 16 Ca 0.11 -0.62 0.01 0.00 -2.18 0.00 0.00 60.65 57.97 1lue h LYS 16 Cb -0.03 0.15 -0.04 0.00 -1.58 0.00 0.00 32.23 30.73 1lue h LYS 16 CO -0.02 1.22 0.58 0.28 -1.08 0.00 0.00 179.45 180.43 1lue h VAL 17 N 0.41 1.21 0.00 0.50 2.07 -0.71 -1.91 116.25 117.81 1lue h VAL 17 Ca -0.08 -0.40 0.00 0.00 0.82 0.00 0.00 66.70 67.04 1lue h VAL 17 Cb 1.53 -0.06 0.00 0.00 -1.52 0.00 0.00 31.29 31.24 1lue h VAL 17 CO 0.17 0.21 0.00 -0.62 0.02 0.00 0.00 177.57 177.36 1lue n GLU 18 N -4.41 0.04 0.24 1.57 1.02 -0.39 -1.69 120.64 117.03 1lue n GLU 18 Ca 0.10 0.39 0.13 0.00 -0.02 0.00 0.00 57.16 57.76 1lue n GLU 18 Cb 0.04 -1.60 0.55 0.00 -0.02 0.00 0.00 31.44 30.41 1lue n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1lue h ALA 19 N 2.27 1.03 -1.12 0.62 0.00 -1.39 -3.36 119.26 117.31 1lue h ALA 19 Ca 0.00 -0.12 -0.35 0.00 0.00 0.00 0.00 54.91 54.44 1lue h ALA 19 Cb 0.17 -0.02 -0.25 0.00 0.00 0.00 0.00 17.79 17.69 1lue h ALA 19 CO 0.00 0.17 -0.73 -3.47 0.00 0.00 0.00 179.25 175.22 1lue n ASP 20 N -3.29 -1.86 -0.14 0.00 4.64 -0.68 -5.02 116.55 110.19 1lue n ASP 20 Ca 0.00 -2.91 -0.08 0.00 -1.38 0.00 0.00 54.79 50.42 1lue n ASP 20 Cb 0.38 0.80 0.00 0.00 -1.04 0.00 0.00 41.12 41.26 1lue n ASP 20 CO 0.00 0.00 0.00 0.58 -0.82 0.00 0.00 177.20 176.96 1lue h VAL 21 N 3.45 1.16 -0.66 5.18 2.07 -1.70 -2.34 116.25 123.42 1lue h VAL 21 Ca 0.02 -0.42 0.00 0.00 0.82 0.00 0.00 66.70 67.13 1lue h VAL 21 Cb 0.99 0.67 -0.03 0.00 -1.52 0.00 0.00 31.29 31.40 1lue h VAL 21 CO 0.30 0.17 0.43 0.00 0.02 0.00 0.00 177.57 178.48 1lue h ALA 22 N 1.08 0.83 -0.49 1.67 0.00 -1.92 -0.13 119.26 120.29 1lue h ALA 22 Ca 0.15 -0.05 -0.03 0.00 0.00 0.00 0.00 54.91 54.97 1lue h ALA 22 Cb 0.07 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1lue h ALA 22 CO -0.02 0.27 0.18 0.78 0.00 0.00 0.00 179.25 180.46 1lue h GLY 23 N 0.89 0.80 1.47 0.00 0.00 -1.92 -1.66 103.07 102.65 1lue h GLY 23 Ca 0.24 -0.45 -0.11 0.00 0.00 0.00 0.00 47.33 47.00 1lue h GLY 23 CO -0.05 0.42 -0.29 0.45 0.00 0.00 0.00 176.54 177.07 1lue h HIS 24 N 0.66 0.70 -0.50 5.60 3.86 -1.24 -2.20 115.15 122.02 1lue h HIS 24 Ca 0.16 -0.17 -0.00 0.00 -1.16 0.00 0.00 60.37 59.20 1lue h HIS 24 Cb 0.22 -0.16 -0.02 0.00 1.06 0.00 0.00 27.41 28.51 1lue h HIS 24 CO 0.01 0.83 0.31 0.78 0.86 0.00 0.00 177.93 180.72 1lue h GLY 25 N 1.01 0.73 0.83 2.45 0.00 -0.71 -0.75 103.07 106.62 1lue h GLY 25 Ca 0.07 -0.29 -0.01 0.00 0.00 0.00 0.00 47.33 47.10 1lue h GLY 25 CO 0.06 0.29 -0.06 1.46 0.00 0.00 0.00 176.54 178.28 1lue h GLN 26 N 0.68 -0.17 -0.60 4.80 4.20 -1.18 -2.03 115.11 120.81 1lue h GLN 26 Ca 0.18 0.01 0.10 0.00 0.06 0.00 0.00 58.65 59.00 1lue h GLN 26 Cb -0.03 0.04 -0.07 0.00 0.30 0.00 0.00 27.48 27.71 1lue h GLN 26 CO -0.04 0.04 0.20 -0.44 -0.67 0.00 0.00 178.83 177.92 1lue h ASP 27 N -0.35 0.17 -0.10 1.46 5.19 -1.25 -0.02 116.42 121.52 1lue h ASP 27 Ca -0.02 0.09 -0.02 0.00 -0.62 0.00 0.00 57.03 56.46 1lue h ASP 27 Cb 0.28 0.08 -0.00 0.00 0.18 0.00 0.00 39.33 39.87 1lue h ASP 27 CO 0.03 0.10 -0.01 0.40 -3.12 0.00 0.00 179.24 176.64 1lue h ILE 28 N 0.37 1.27 -0.66 0.35 2.04 -1.09 -1.16 117.51 118.62 1lue h ILE 28 Ca 0.31 -0.87 -0.08 0.00 1.00 0.00 0.00 64.86 65.22 1lue h ILE 28 Cb 0.40 1.66 -0.03 0.00 -0.74 0.00 0.00 36.82 38.11 1lue h ILE 28 CO -0.33 0.25 0.10 -0.07 0.00 0.00 0.00 178.15 178.10 1lue h LEU 29 N -0.12 1.06 -0.78 1.44 3.38 -1.17 -0.90 115.31 118.23 1lue h LEU 29 Ca 0.03 -0.26 -0.09 0.00 0.09 0.00 0.00 57.88 57.65 1lue h LEU 29 Cb 0.39 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 1lue h LEU 29 CO 0.01 1.05 -0.01 0.40 0.09 0.00 0.00 178.44 179.97 1lue h ILE 30 N 1.02 1.26 -0.33 1.22 2.04 -0.99 -0.08 117.51 121.65 1lue h ILE 30 Ca 0.20 -1.10 -0.02 0.00 1.00 0.00 0.00 64.86 64.95 1lue h ILE 30 Cb 0.45 0.86 -0.01 0.00 -0.74 0.00 0.00 36.82 37.37 1lue h ILE 30 CO 0.01 0.39 0.15 -0.09 0.00 0.00 0.00 178.15 178.61 1lue h ARG 31 N 0.84 0.48 -0.23 2.37 9.65 -0.95 -0.95 114.38 125.59 1lue h ARG 31 Ca 0.15 -0.08 0.03 0.00 -1.10 0.00 0.00 59.98 58.99 1lue h ARG 31 Cb 0.52 -0.08 -0.03 0.00 -1.39 0.00 0.00 29.97 28.99 1lue h ARG 31 CO 0.03 0.46 0.04 1.25 2.80 0.00 0.00 179.97 184.55 1lue h LEU 32 N 0.39 0.01 -1.18 3.80 5.85 -0.77 -1.06 115.31 122.34 1lue h LEU 32 Ca 0.11 0.04 -0.08 0.00 0.84 0.00 0.00 57.88 58.79 1lue h LEU 32 Cb 0.15 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.22 1lue h LEU 32 CO -0.01 0.04 -0.29 -0.26 -0.34 0.00 0.00 178.44 177.58 1lue h PHE 33 N 0.14 0.22 0.07 1.25 0.04 -0.82 0.25 116.94 118.08 1lue h PHE 33 Ca 0.11 -0.04 -0.27 0.00 2.80 0.00 0.00 57.97 60.56 1lue h PHE 33 Cb 0.11 -0.06 0.02 0.00 2.20 0.00 0.00 35.95 38.22 1lue h PHE 33 CO -0.15 0.48 -1.13 0.87 -0.60 0.00 0.00 178.31 177.78 1lue h LYS 34 N 0.18 0.56 0.02 1.51 1.57 -0.89 -2.64 116.57 116.87 1lue h LYS 34 Ca 0.03 -0.69 -0.21 0.00 -1.87 0.00 0.00 60.65 57.91 1lue h LYS 34 Cb 0.61 0.22 -0.01 0.00 0.08 0.00 0.00 32.23 33.13 1lue h LYS 34 CO 0.04 1.29 -0.94 0.77 -0.57 0.00 0.00 179.45 180.05 1lue h SER 35 N 0.27 0.28 -2.22 0.86 0.02 -1.11 -3.39 113.55 108.27 1lue h SER 35 Ca -0.14 -0.24 -0.58 0.00 -0.84 0.00 0.00 61.79 59.99 1lue h SER 35 Cb 1.79 -0.09 -0.39 0.00 0.14 0.00 0.00 62.40 63.86 1lue h SER 35 CO 0.21 1.07 -1.00 1.41 -1.14 0.00 0.00 176.83 177.38 1lue n HIS 36 N -3.63 -0.21 -0.41 3.45 8.25 0.07 -5.00 115.22 117.74 1lue n HIS 36 Ca -0.04 -3.52 0.37 0.00 -0.26 0.00 0.00 57.72 54.27 1lue n HIS 36 Cb 0.84 -0.11 0.72 0.00 1.12 0.00 0.00 29.99 32.57 1lue n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 1lue h PRO 37 N 4.78 0.06 0.00 -0.41 0.11 -1.66 -0.79 132.00 134.09 1lue h PRO 37 Ca 0.17 -0.00 -0.01 0.00 0.11 0.00 0.00 66.00 66.26 1lue h PRO 37 Cb 0.87 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 31.97 1lue h PRO 37 CO 0.46 0.04 -0.06 1.05 -0.21 0.00 0.00 178.00 179.27 1lue h GLU 38 N 0.06 0.00 0.00 1.05 9.09 -1.93 -2.17 114.58 120.68 1lue h GLU 38 Ca 0.67 0.00 -0.04 0.00 0.05 0.00 0.00 59.36 60.03 1lue h GLU 38 Cb 2.48 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 29.58 1lue h GLU 38 CO -0.09 0.06 -0.21 1.79 0.05 0.00 0.00 179.01 180.61 1lue h THR 39 N 0.00 0.67 0.00 -1.06 1.35 -1.48 -2.75 112.91 109.64 1lue h THR 39 Ca -0.00 -0.93 -0.03 0.00 -0.55 0.00 0.00 66.41 64.90 1lue h THR 39 Cb 0.14 1.59 -0.00 0.00 -1.73 0.00 0.00 68.15 68.15 1lue h THR 39 CO 0.01 0.21 -0.15 0.25 -0.25 0.00 0.00 175.52 175.59 1lue h LEU 40 N 0.00 0.00 -2.04 3.87 5.85 -1.56 -2.75 115.31 118.68 1lue h LEU 40 Ca -0.00 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 1lue h LEU 40 Cb 0.58 0.00 -0.00 0.00 0.37 0.00 0.00 40.66 41.61 1lue h LEU 40 CO 0.03 0.15 -0.04 -0.33 -0.34 0.00 0.00 178.44 177.90 1lue h GLU 41 N 0.00 0.00 0.00 1.25 5.08 -1.63 -2.50 114.58 116.77 1lue h GLU 41 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1lue h GLU 41 Cb 0.43 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.68 1lue h GLU 41 CO 0.02 0.04 0.00 0.87 -1.00 0.00 0.00 179.01 178.94 1lue h LYS 42 N 0.00 0.00 -3.86 2.33 1.79 -1.67 -3.39 116.57 111.76 1lue h LYS 42 Ca -0.00 0.00 -0.78 0.00 -2.18 0.00 0.00 60.65 57.68 1lue h LYS 42 Cb 0.32 0.00 -0.26 0.00 -1.58 0.00 0.00 32.23 30.71 1lue h LYS 42 CO 0.01 0.00 0.27 -0.06 -1.08 0.00 0.00 179.45 178.59 1lue s PHE 43 N -3.35 3.85 0.45 -1.35 0.08 -0.94 -4.91 117.98 111.81 1lue s PHE 43 Ca 0.05 -2.15 0.20 0.00 0.12 0.00 0.00 56.93 55.16 1lue s PHE 43 Cb 0.09 -3.87 1.17 0.00 -0.57 0.00 0.00 43.02 39.83 1lue s PHE 43 CO 0.56 -1.02 1.89 -0.44 -0.10 0.00 0.00 175.22 176.10 1lue h ASP 44 N 7.53 0.30 -0.85 1.36 3.32 -1.84 -0.39 116.42 125.85 1lue h ASP 44 Ca 0.14 0.03 0.03 0.00 0.02 0.00 0.00 57.03 57.24 1lue h ASP 44 Cb 0.99 -0.03 -0.05 0.00 0.22 0.00 0.00 39.33 40.46 1lue h ASP 44 CO 0.86 0.13 0.56 0.03 -1.72 0.00 0.00 179.24 179.10 1lue h ARG 45 N 0.31 1.05 -0.08 3.56 3.08 -1.95 -3.32 114.38 117.02 1lue h ARG 45 Ca 0.42 -0.06 -0.18 0.00 0.07 0.00 0.00 59.98 60.23 1lue h ARG 45 Cb 1.16 -0.24 -0.34 0.00 0.08 0.00 0.00 29.97 30.63 1lue h ARG 45 CO -0.12 0.69 -0.98 1.97 -1.07 0.00 0.00 179.97 180.46 1lue n PHE 46 N -4.44 0.25 0.31 3.04 -1.74 -0.81 -4.83 117.46 109.23 1lue n PHE 46 Ca 0.11 -0.90 0.18 0.00 -0.56 0.00 0.00 57.45 56.28 1lue n PHE 46 Cb 0.09 -0.18 1.00 0.00 1.52 0.00 0.00 39.48 41.92 1lue n PHE 46 CO 0.00 0.00 0.00 0.87 -0.56 0.00 0.00 176.76 177.07 1lue h LYS 47 N 1.26 0.00 0.00 3.97 1.57 -1.20 -2.46 116.57 119.71 1lue h LYS 47 Ca -0.17 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.61 1lue h LYS 47 Cb 1.69 0.00 0.00 0.00 0.08 0.00 0.00 32.23 34.00 1lue h LYS 47 CO 0.12 0.02 0.00 -2.39 -0.57 0.00 0.00 179.45 176.62 1lue n HIS 48 N -3.48 0.84 -1.68 -1.35 1.44 -1.26 -4.87 115.22 104.86 1lue n HIS 48 Ca -0.03 0.27 -0.45 0.00 -2.01 0.00 0.00 57.72 55.50 1lue n HIS 48 Cb 0.11 -0.94 -0.03 0.00 0.12 0.00 0.00 29.99 29.25 1lue n HIS 48 CO 0.00 0.00 0.00 1.28 -2.81 0.00 0.00 176.34 174.81 1lue n LEU 49 N -2.21 3.24 -0.08 2.39 4.77 -0.93 -4.92 117.00 119.27 1lue n LEU 49 Ca 0.05 1.11 -0.09 0.00 -0.03 0.00 0.00 56.01 57.05 1lue n LEU 49 Cb 0.36 -1.45 -0.12 0.00 -2.33 0.00 0.00 43.42 39.88 1lue n LEU 49 CO 0.27 -0.32 -1.03 0.29 -1.33 0.00 0.00 177.39 175.26 1lue n LYS 50 N 2.74 1.31 -4.43 3.23 5.02 -1.26 -5.04 118.16 119.72 1lue n LYS 50 Ca 0.14 0.01 -0.21 0.00 -2.02 0.00 0.00 58.31 56.22 1lue n LYS 50 Cb 0.31 -1.41 -0.10 0.00 -0.02 0.00 0.00 35.03 33.81 1lue n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 1lue s THR 51 N -2.39 1.48 0.30 -0.18 -4.23 -1.26 -5.03 115.64 104.33 1lue s THR 51 Ca -0.10 -2.07 0.02 0.00 -1.18 0.00 0.00 61.69 58.36 1lue s THR 51 Cb 0.05 -2.56 0.13 0.00 1.34 0.00 0.00 72.50 71.46 1lue s THR 51 CO 0.63 -0.21 1.82 -0.08 -0.54 0.00 0.00 174.62 176.24 1lue h GLU 52 N 2.23 0.59 -0.65 3.99 4.81 -1.99 -1.76 114.58 121.81 1lue h GLU 52 Ca -0.40 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 58.68 1lue h GLU 52 Cb 1.24 -0.07 -0.03 0.00 0.63 0.00 0.00 28.75 30.51 1lue h GLU 52 CO 0.68 0.65 0.43 0.00 -0.73 0.00 0.00 179.01 180.04 1lue h ALA 53 N 1.40 0.83 -0.43 2.92 0.00 -1.99 0.56 119.26 122.55 1lue h ALA 53 Ca 0.11 -0.05 -0.09 0.00 0.00 0.00 0.00 54.91 54.88 1lue h ALA 53 Cb 0.42 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 1lue h ALA 53 CO 0.02 0.27 -0.10 0.93 0.00 0.00 0.00 179.25 180.37 1lue h GLU 54 N 0.89 0.76 -0.58 0.00 5.08 -1.84 -2.58 114.58 116.31 1lue h GLU 54 Ca 0.24 -0.25 -0.10 0.00 -1.00 0.00 0.00 59.36 58.25 1lue h GLU 54 Cb -0.09 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.07 1lue h GLU 54 CO -0.05 0.84 -0.02 0.52 -1.00 0.00 0.00 179.01 179.30 1lue h MET 55 N 0.70 1.05 0.00 2.33 2.86 -0.64 -2.59 114.93 118.63 1lue h MET 55 Ca 0.12 -0.34 -0.05 0.00 -2.06 0.00 0.00 59.70 57.37 1lue h MET 55 Cb 0.57 -0.09 -0.01 0.00 0.06 0.00 0.00 31.60 32.13 1lue h MET 55 CO 0.04 1.04 -0.22 0.87 1.06 0.00 0.00 176.91 179.70 1lue h LYS 56 N 0.94 0.00 -0.00 1.72 1.57 -0.69 -2.70 116.57 117.41 1lue h LYS 56 Ca 0.16 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 1lue h LYS 56 Cb 0.58 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.89 1lue h LYS 56 CO 0.03 0.22 -0.37 0.00 -0.57 0.00 0.00 179.45 178.76 1lue n ALA 57 N -2.39 3.30 -2.47 3.86 0.00 -0.99 -4.88 120.51 116.94 1lue n ALA 57 Ca -0.02 -0.38 -0.43 0.00 0.00 0.00 0.00 53.44 52.61 1lue n ALA 57 Cb 0.30 -1.12 -0.02 0.00 0.00 0.00 0.00 19.45 18.61 1lue n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1lue s SER 58 N -2.72 6.80 0.25 0.00 0.15 -1.00 -4.90 113.70 112.28 1lue s SER 58 Ca 0.18 1.30 0.06 0.00 0.70 0.00 0.00 55.95 58.19 1lue s SER 58 Cb 0.18 -2.54 0.30 0.00 -1.71 0.00 0.00 66.02 62.25 1lue s SER 58 CO 0.60 -0.95 1.59 1.05 1.20 0.00 0.00 173.24 176.73 1lue h GLU 59 N 8.73 0.19 -0.62 5.44 4.11 -1.90 -2.60 114.58 127.94 1lue h GLU 59 Ca -0.25 -0.13 -0.08 0.00 0.07 0.00 0.00 59.36 58.98 1lue h GLU 59 Cb 1.09 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 30.33 1lue h GLU 59 CO 1.02 0.72 0.08 -0.44 0.07 0.00 0.00 179.01 180.46 1lue h ASP 60 N 0.15 1.00 -0.31 3.06 3.45 -1.97 -0.71 116.42 121.10 1lue h ASP 60 Ca -0.00 -0.27 -0.06 0.00 0.43 0.00 0.00 57.03 57.13 1lue h ASP 60 Cb 1.07 -0.27 -0.01 0.00 -0.56 0.00 0.00 39.33 39.56 1lue h ASP 60 CO 0.09 1.01 -0.04 0.25 -1.57 0.00 0.00 179.24 178.98 1lue h LEU 61 N 0.94 0.57 -0.69 1.55 6.46 -1.88 -2.12 115.31 120.14 1lue h LEU 61 Ca 0.19 -0.34 0.01 0.00 -0.12 0.00 0.00 57.88 57.61 1lue h LEU 61 Cb 0.45 -0.15 -0.03 0.00 -0.73 0.00 0.00 40.66 40.19 1lue h LEU 61 CO 0.02 0.77 0.45 0.50 -0.62 0.00 0.00 178.44 179.56 1lue h LYS 62 N 0.35 0.91 -0.71 1.25 3.64 -1.30 -0.81 116.57 119.91 1lue h LYS 62 Ca 0.08 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 59.36 1lue h LYS 62 Cb 0.51 -0.20 -0.03 0.00 -0.41 0.00 0.00 32.23 32.09 1lue h LYS 62 CO 0.02 0.61 0.28 0.87 -2.27 0.00 0.00 179.45 178.96 1lue h LYS 63 N 0.94 1.07 -0.17 1.90 1.57 -1.01 -1.73 116.57 119.14 1lue h LYS 63 Ca 0.25 -0.20 -0.08 0.00 -1.87 0.00 0.00 60.65 58.75 1lue h LYS 63 Cb -0.10 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.03 1lue h LYS 63 CO -0.05 0.88 -0.27 -0.44 -0.57 0.00 0.00 179.45 179.00 1lue h ASP 64 N 1.02 0.31 -0.47 0.86 3.32 -0.96 -1.41 116.42 119.08 1lue h ASP 64 Ca 0.24 -0.10 -0.05 0.00 0.02 0.00 0.00 57.03 57.13 1lue h ASP 64 Cb 0.22 -0.08 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 1lue h ASP 64 CO -0.02 0.58 0.09 1.23 -1.72 0.00 0.00 179.24 179.40 1lue h GLY 65 N 1.02 0.84 0.94 2.75 0.00 -0.65 -0.29 103.07 107.68 1lue h GLY 65 Ca 0.04 -0.55 -0.03 0.00 0.00 0.00 0.00 47.33 46.79 1lue h GLY 65 CO 0.05 0.51 0.14 -2.08 0.00 0.00 0.00 176.54 175.15 1lue h VAL 66 N 0.65 1.21 -0.51 4.60 2.07 -1.00 -1.20 116.25 122.07 1lue h VAL 66 Ca 0.15 -0.70 -0.01 0.00 0.82 0.00 0.00 66.70 66.96 1lue h VAL 66 Cb 0.37 0.88 -0.02 0.00 -1.52 0.00 0.00 31.29 30.99 1lue h VAL 66 CO 0.01 0.25 0.29 0.74 0.02 0.00 0.00 177.57 178.87 1lue h THR 67 N 0.54 1.17 -0.07 2.57 2.02 -1.07 -0.77 112.91 117.30 1lue h THR 67 Ca 0.14 -0.42 -0.01 0.00 0.77 0.00 0.00 66.41 66.89 1lue h THR 67 Cb 0.24 0.53 -0.00 0.00 -1.74 0.00 0.00 68.15 67.18 1lue h THR 67 CO -0.01 0.18 0.02 0.00 0.37 0.00 0.00 175.52 176.08 1lue h ALA 68 N 1.12 0.10 -0.26 6.16 0.00 -0.90 -2.30 119.26 123.17 1lue h ALA 68 Ca 0.18 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.89 1lue h ALA 68 Cb 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 1lue h ALA 68 CO -0.03 -0.28 -0.14 -0.07 0.00 0.00 0.00 179.25 178.73 1lue h LEU 69 N -0.10 0.43 -0.60 0.00 3.38 -1.14 -1.15 115.31 116.14 1lue h LEU 69 Ca 0.02 -0.11 -0.12 0.00 0.09 0.00 0.00 57.88 57.76 1lue h LEU 69 Cb 0.25 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.87 1lue h LEU 69 CO 0.00 0.60 -0.17 0.74 0.09 0.00 0.00 178.44 179.71 1lue h THR 70 N 0.42 1.27 -0.47 0.22 2.02 -1.08 0.86 112.91 116.15 1lue h THR 70 Ca 0.08 -1.31 -0.12 0.00 0.77 0.00 0.00 66.41 65.83 1lue h THR 70 Cb 0.49 1.07 -0.01 0.00 -1.74 0.00 0.00 68.15 67.96 1lue h THR 70 CO 0.03 0.45 -0.18 0.00 0.37 0.00 0.00 175.52 176.19 1lue h ALA 71 N 0.98 0.66 -0.49 6.16 0.00 -1.11 -2.09 119.26 123.37 1lue h ALA 71 Ca 0.12 -0.37 -0.10 0.00 0.00 0.00 0.00 54.91 54.55 1lue h ALA 71 Cb 0.72 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1lue h ALA 71 CO 0.06 0.62 -0.11 1.25 0.00 0.00 0.00 179.25 181.07 1lue h LEU 72 N 0.81 0.90 -0.77 0.00 5.85 -1.01 -2.48 115.31 118.60 1lue h LEU 72 Ca 0.11 -0.28 -0.03 0.00 0.84 0.00 0.00 57.88 58.52 1lue h LEU 72 Cb 0.75 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.50 1lue h LEU 72 CO 0.06 1.02 0.35 1.23 -0.34 0.00 0.00 178.44 180.76 1lue h GLY 73 N 0.96 1.21 1.13 3.75 0.00 -0.68 -0.54 103.07 108.91 1lue h GLY 73 Ca 0.13 -0.62 -0.04 0.00 0.00 0.00 0.00 47.33 46.80 1lue h GLY 73 CO 0.04 0.59 0.30 0.00 0.00 0.00 0.00 176.54 177.47 1lue h ALA 74 N 1.18 1.12 -0.18 3.60 0.00 -1.16 -1.41 119.26 122.40 1lue h ALA 74 Ca 0.26 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 1lue h ALA 74 Cb 0.15 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1lue h ALA 74 CO -0.03 0.63 -0.03 0.82 0.00 0.00 0.00 179.25 180.64 1lue h ILE 75 N 1.08 1.28 -0.75 0.00 2.04 -0.99 -3.11 117.51 117.06 1lue h ILE 75 Ca 0.25 -0.96 -0.01 0.00 1.00 0.00 0.00 64.86 65.14 1lue h ILE 75 Cb 0.20 1.54 -0.04 0.00 -0.74 0.00 0.00 36.82 37.79 1lue h ILE 75 CO -0.02 0.29 0.44 -0.07 0.00 0.00 0.00 178.15 178.78 1lue h LEU 76 N 0.06 0.90 -1.47 1.44 3.38 -0.88 -2.12 115.31 116.63 1lue h LEU 76 Ca 0.05 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1lue h LEU 76 Cb 0.45 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.97 1lue h LEU 76 CO 0.01 0.70 0.00 0.11 0.09 0.00 0.00 178.44 179.36 1lue h LYS 77 N 1.03 0.00 0.00 1.13 1.57 -1.21 -1.49 116.57 117.60 1lue h LYS 77 Ca 0.27 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.05 1lue h LYS 77 Cb -0.02 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.29 1lue h LYS 77 CO -0.05 0.00 0.00 1.63 -0.57 0.00 0.00 179.45 180.46 1lue n LYS 78 N -2.69 0.02 -3.88 3.15 4.76 -0.79 -4.94 118.16 113.78 1lue n LYS 78 Ca 0.00 0.02 -0.25 0.00 -2.87 0.00 0.00 58.31 55.21 1lue n LYS 78 Cb 0.20 -1.52 0.00 0.00 -1.84 0.00 0.00 35.03 31.88 1lue n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1lue n LYS 79 N -1.55 -4.20 0.00 1.97 5.02 -0.56 -2.23 118.16 116.61 1lue n LYS 79 Ca 0.07 0.51 0.00 0.00 -2.02 0.00 0.00 58.31 56.87 1lue n LYS 79 Cb 0.34 -4.96 0.00 0.00 -0.02 0.00 0.00 35.03 30.39 1lue n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1lue n GLY 80 N -1.74 3.38 2.66 0.72 0.00 -1.26 -4.95 105.19 104.00 1lue n GLY 80 Ca -0.22 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.39 1lue n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1lue n HIS 81 N -1.54 2.64 -1.03 1.61 8.25 -0.95 -4.67 115.22 119.54 1lue n HIS 81 Ca 0.00 -2.69 0.08 0.00 -0.26 0.00 0.00 57.72 54.85 1lue n HIS 81 Cb 0.00 -1.55 0.25 0.00 1.12 0.00 0.00 29.99 29.82 1lue n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1lue n HIS 82 N 1.33 0.95 -0.11 4.41 1.44 -1.26 -4.77 115.22 117.21 1lue n HIS 82 Ca 0.49 -0.94 -0.05 0.00 -2.01 0.00 0.00 57.72 55.21 1lue n HIS 82 Cb 0.28 -0.33 0.01 0.00 0.12 0.00 0.00 29.99 30.07 1lue n HIS 82 CO 0.00 0.00 0.00 1.05 -2.81 0.00 0.00 176.34 174.58 1lue h GLU 83 N 1.70 -0.08 -0.89 -1.40 9.09 -2.00 -1.30 114.58 119.70 1lue h GLU 83 Ca 0.02 0.01 -0.01 0.00 0.05 0.00 0.00 59.36 59.43 1lue h GLU 83 Cb 1.46 0.02 -0.04 0.00 -1.65 0.00 0.00 28.75 28.54 1lue h GLU 83 CO 0.24 -0.05 0.52 0.00 0.05 0.00 0.00 179.01 179.76 1lue h ALA 84 N 1.22 1.24 -0.20 1.06 0.00 -2.01 -2.80 119.26 117.77 1lue h ALA 84 Ca 0.19 -0.11 -0.13 0.00 0.00 0.00 0.00 54.91 54.86 1lue h ALA 84 Cb 0.37 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1lue h ALA 84 CO -0.43 0.64 -0.42 0.93 0.00 0.00 0.00 179.25 179.96 1lue h GLU 85 N 1.23 0.48 0.00 0.00 3.07 -1.78 -3.26 114.58 114.33 1lue h GLU 85 Ca 0.32 -0.25 -0.12 0.00 -0.50 0.00 0.00 59.36 58.81 1lue h GLU 85 Cb -0.03 0.00 -0.02 0.00 -0.84 0.00 0.00 28.75 27.87 1lue h GLU 85 CO -0.06 0.82 -0.57 -0.07 -1.40 0.00 0.00 179.01 177.73 1lue h LEU 86 N 0.40 0.00 0.39 1.33 4.07 -1.00 -3.34 115.31 117.15 1lue h LEU 86 Ca 0.03 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.99 1lue h LEU 86 Cb 0.90 0.00 -0.03 0.00 1.08 0.00 0.00 40.66 42.61 1lue h LEU 86 CO 0.08 0.57 -0.46 0.11 -1.08 0.00 0.00 178.44 177.66 1lue h LYS 87 N 0.00 -0.85 -0.19 1.13 1.57 -1.55 0.13 116.57 116.81 1lue h LYS 87 Ca -0.01 0.06 -0.06 0.00 -1.87 0.00 0.00 60.65 58.77 1lue h LYS 87 Cb 1.07 0.19 -0.01 0.00 0.08 0.00 0.00 32.23 33.56 1lue h LYS 87 CO 0.07 -0.56 -0.14 -1.00 -0.57 0.00 0.00 179.45 177.25 1lue h PRO 88 N -0.88 0.31 -0.25 3.15 0.13 -1.76 -1.74 132.00 130.96 1lue h PRO 88 Ca -0.04 -0.08 -0.07 0.00 -0.87 0.00 0.00 66.00 64.95 1lue h PRO 88 Cb 0.79 -0.04 -0.01 0.00 0.13 0.00 0.00 31.00 31.88 1lue h PRO 88 CO -0.10 0.46 -0.10 1.25 -0.23 0.00 0.00 178.00 179.27 1lue h LEU 89 N 0.29 0.52 -0.61 1.56 5.85 -1.63 -2.03 115.31 119.26 1lue h LEU 89 Ca 0.06 -0.39 -0.05 0.00 0.84 0.00 0.00 57.88 58.34 1lue h LEU 89 Cb 0.42 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.28 1lue h LEU 89 CO 0.02 0.80 0.20 0.00 -0.34 0.00 0.00 178.44 179.12 1lue h ALA 90 N 0.74 0.80 -0.26 1.25 0.00 -0.58 -1.84 119.26 119.38 1lue h ALA 90 Ca 0.06 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 1lue h ALA 90 Cb 0.59 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1lue h ALA 90 CO 0.03 0.47 0.08 0.37 0.00 0.00 0.00 179.25 180.20 1lue h GLN 91 N 0.87 0.40 -0.42 0.00 4.15 -1.24 -1.18 115.11 117.70 1lue h GLN 91 Ca 0.20 -0.09 -0.10 0.00 0.77 0.00 0.00 58.65 59.43 1lue h GLN 91 Cb 0.28 -0.06 -0.01 0.00 0.21 0.00 0.00 27.48 27.90 1lue h GLN 91 CO -0.01 0.48 -0.15 0.66 -1.93 0.00 0.00 178.83 177.88 1lue h SER 92 N 0.25 0.85 1.17 -0.69 4.64 -1.32 -0.76 113.55 117.70 1lue h SER 92 Ca 0.08 -0.38 -0.06 0.00 -0.47 0.00 0.00 61.79 60.96 1lue h SER 92 Cb 0.24 -0.23 -0.01 0.00 -0.31 0.00 0.00 62.40 62.09 1lue h SER 92 CO -0.00 1.04 -0.26 0.45 -0.87 0.00 0.00 176.83 177.19 1lue h HIS 93 N 0.65 0.00 0.08 4.77 3.86 -1.32 0.47 115.15 123.65 1lue h HIS 93 Ca 0.10 0.00 -0.25 0.00 -1.16 0.00 0.00 60.37 59.05 1lue h HIS 93 Cb 0.69 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.15 1lue h HIS 93 CO 0.05 0.26 -1.34 0.00 0.86 0.00 0.00 177.93 177.77 1lue h ALA 94 N 1.74 0.22 0.11 2.45 0.00 -1.17 0.29 119.26 122.90 1lue h ALA 94 Ca -0.00 -1.12 -0.37 0.00 0.00 0.00 0.00 54.91 53.42 1lue h ALA 94 Cb 0.92 0.55 -0.02 0.00 0.00 0.00 0.00 17.79 19.23 1lue h ALA 94 CO 0.03 0.79 -2.04 2.41 0.00 0.00 0.00 179.25 180.44 1lue n THR 95 N -4.06 1.76 -0.10 0.00 -1.04 -0.30 -3.92 114.28 106.62 1lue n THR 95 Ca -0.27 -0.65 -0.17 0.00 -2.04 0.00 0.00 64.05 60.93 1lue n THR 95 Cb 0.83 -1.70 -0.07 0.00 -1.82 0.00 0.00 70.33 67.56 1lue n THR 95 CO 0.00 0.00 0.00 1.17 -0.64 0.00 0.00 175.07 175.60 1lue n LYS 96 N -3.46 0.53 0.13 -2.82 4.81 -0.34 -4.61 118.16 112.39 1lue n LYS 96 Ca -0.33 0.45 0.04 0.00 -0.87 0.00 0.00 58.31 57.60 1lue n LYS 96 Cb 1.04 -1.64 0.02 0.00 0.02 0.00 0.00 35.03 34.47 1lue n LYS 96 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1lue h HIS 97 N -1.00 0.00 -5.59 5.64 3.86 -1.15 -3.49 115.15 113.42 1lue h HIS 97 Ca -0.27 0.00 -0.23 0.00 -1.16 0.00 0.00 60.37 58.71 1lue h HIS 97 Cb 1.10 0.00 0.13 0.00 1.06 0.00 0.00 27.41 29.70 1lue h HIS 97 CO -0.10 0.42 -0.69 1.63 0.86 0.00 0.00 177.93 180.06 1lue n LYS 98 N -3.11 -1.86 -3.55 2.45 4.01 -0.56 -4.99 118.16 110.56 1lue n LYS 98 Ca -0.00 0.94 -0.41 0.00 -0.51 0.00 0.00 58.31 58.33 1lue n LYS 98 Cb 0.72 -5.45 -0.11 0.00 -0.51 0.00 0.00 35.03 29.68 1lue n LYS 98 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 1lue s ILE 99 N -3.30 4.96 0.69 -0.18 -1.09 0.90 -5.01 121.20 118.16 1lue s ILE 99 Ca 0.35 -0.57 -0.14 0.00 -2.23 0.00 0.00 60.65 58.06 1lue s ILE 99 Cb -0.06 -3.67 0.02 0.00 -1.58 0.00 0.00 42.46 37.16 1lue s ILE 99 CO 0.77 -0.15 1.11 -2.16 -1.23 0.00 0.00 174.94 173.27 1lue s PRO 100 N 1.64 2.64 0.45 2.79 0.04 -1.26 -4.77 135.00 136.53 1lue s PRO 100 Ca 0.04 1.36 0.16 0.00 0.04 0.00 0.00 61.00 62.61 1lue s PRO 100 Cb -0.18 -1.93 1.10 0.00 0.04 0.00 0.00 34.50 33.53 1lue s PRO 100 CO 0.09 -1.38 1.97 0.82 0.04 0.00 0.00 177.00 178.54 1lue h ILE 101 N -0.25 0.84 -0.98 0.56 1.08 -1.28 -0.42 117.51 117.07 1lue h ILE 101 Ca -0.46 -0.11 0.12 0.00 -0.39 0.00 0.00 64.86 64.01 1lue h ILE 101 Cb 1.25 0.48 -0.08 0.00 -3.07 0.00 0.00 36.82 35.39 1lue h ILE 101 CO 0.53 0.06 0.62 0.50 -0.69 0.00 0.00 178.15 179.17 1lue h LYS 102 N 0.34 0.92 0.00 2.37 1.63 -1.91 -0.25 116.57 119.67 1lue h LYS 102 Ca 0.30 -0.06 -0.08 0.00 -0.85 0.00 0.00 60.65 59.96 1lue h LYS 102 Cb 0.70 -0.21 -0.01 0.00 -0.60 0.00 0.00 32.23 32.11 1lue h LYS 102 CO -0.08 0.61 -0.37 1.88 -3.45 0.00 0.00 179.45 178.05 1lue h TYR 103 N 0.95 0.00 -0.00 1.91 0.99 -1.42 -1.77 116.97 117.63 1lue h TYR 103 Ca 0.48 0.00 -0.15 0.00 2.00 0.00 0.00 58.73 61.06 1lue h TYR 103 Cb 0.49 0.00 -0.02 0.00 1.00 0.00 0.00 36.73 38.20 1lue h TYR 103 CO -0.00 0.37 -0.69 -0.07 -0.00 0.00 0.00 178.16 177.77 1lue h LEU 104 N 0.00 0.03 -0.33 3.88 3.38 -1.04 -1.51 115.31 119.73 1lue h LEU 104 Ca -0.00 -0.02 -0.11 0.00 0.09 0.00 0.00 57.88 57.83 1lue h LEU 104 Cb 0.88 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.61 1lue h LEU 104 CO 0.05 0.71 -0.23 -0.33 0.09 0.00 0.00 178.44 178.73 1lue h GLU 105 N 0.02 0.74 -0.61 1.13 5.08 -0.87 -1.83 114.58 118.25 1lue h GLU 105 Ca -0.01 -0.36 -0.00 0.00 -1.00 0.00 0.00 59.36 57.99 1lue h GLU 105 Cb 1.22 -0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.43 1lue h GLU 105 CO 0.09 0.97 0.38 0.74 -1.00 0.00 0.00 179.01 180.19 1lue h PHE 106 N 0.52 0.79 0.00 4.33 0.05 -1.09 -1.51 116.94 120.02 1lue h PHE 106 Ca 0.07 0.00 -0.10 0.00 3.82 0.00 0.00 57.97 61.75 1lue h PHE 106 Cb 0.79 -0.26 -0.01 0.00 2.00 0.00 0.00 35.95 38.46 1lue h PHE 106 CO 0.06 0.53 -0.50 0.97 -0.18 0.00 0.00 178.31 179.19 1lue h ILE 107 N 0.82 1.17 -0.60 -0.55 2.10 -1.23 -2.08 117.51 117.15 1lue h ILE 107 Ca 0.22 -1.83 -0.07 0.00 1.08 0.00 0.00 64.86 64.26 1lue h ILE 107 Cb -0.04 2.04 -0.03 0.00 -1.09 0.00 0.00 36.82 37.70 1lue h ILE 107 CO -0.04 0.49 0.09 0.28 -1.08 0.00 0.00 178.15 177.89 1lue h SER 108 N 0.00 0.92 -0.67 2.19 0.02 -0.77 -0.75 113.55 114.50 1lue h SER 108 Ca -0.00 -0.21 -0.08 0.00 -0.84 0.00 0.00 61.79 60.66 1lue h SER 108 Cb 1.00 -0.24 -0.03 0.00 0.14 0.00 0.00 62.40 63.27 1lue h SER 108 CO 0.06 0.92 0.10 -0.08 -1.14 0.00 0.00 176.83 176.70 1lue h GLU 109 N 0.91 1.11 -0.61 3.45 4.81 -0.88 -2.06 114.58 121.32 1lue h GLU 109 Ca 0.18 -0.30 -0.10 0.00 -0.13 0.00 0.00 59.36 59.02 1lue h GLU 109 Cb 0.40 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.63 1lue h GLU 109 CO 0.01 1.02 -0.01 0.00 -0.73 0.00 0.00 179.01 179.30 1lue h ALA 110 N 1.06 0.83 -0.26 2.92 0.00 -0.91 -1.04 119.26 121.87 1lue h ALA 110 Ca 0.20 -0.32 -0.00 0.00 0.00 0.00 0.00 54.91 54.79 1lue h ALA 110 Cb 0.45 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1lue h ALA 110 CO 0.01 0.67 0.14 0.82 0.00 0.00 0.00 179.25 180.90 1lue h ILE 111 N 0.98 1.12 -0.76 0.00 2.04 -0.92 -1.16 117.51 118.81 1lue h ILE 111 Ca 0.17 -0.31 -0.04 0.00 1.00 0.00 0.00 64.86 65.68 1lue h ILE 111 Cb 0.57 0.86 -0.03 0.00 -0.74 0.00 0.00 36.82 37.48 1lue h ILE 111 CO 0.03 0.12 0.30 0.40 0.00 0.00 0.00 178.15 179.00 1lue h ILE 112 N 0.30 1.25 -0.30 -0.67 2.04 -1.23 -1.49 117.51 117.42 1lue h ILE 112 Ca 0.09 -0.80 -0.02 0.00 1.00 0.00 0.00 64.86 65.13 1lue h ILE 112 Cb 0.06 0.35 -0.01 0.00 -0.74 0.00 0.00 36.82 36.48 1lue h ILE 112 CO -0.01 0.32 0.11 -0.74 0.00 0.00 0.00 178.15 177.83 1lue h HIS 113 N 1.10 0.47 -0.46 1.37 2.76 -0.87 -1.46 115.15 118.05 1lue h HIS 113 Ca 0.25 -0.04 -0.10 0.00 -2.20 0.00 0.00 60.37 58.28 1lue h HIS 113 Cb 0.21 -0.14 -0.01 0.00 1.55 0.00 0.00 27.41 29.02 1lue h HIS 113 CO 0.02 0.46 -0.11 0.28 -1.30 0.00 0.00 177.93 177.28 1lue h VAL 114 N 0.33 1.27 -0.52 5.26 2.07 -1.07 -1.95 116.25 121.64 1lue h VAL 114 Ca 0.10 -1.23 -0.07 0.00 0.82 0.00 0.00 66.70 66.32 1lue h VAL 114 Cb 0.20 1.11 -0.02 0.00 -1.52 0.00 0.00 31.29 31.06 1lue h VAL 114 CO -0.01 0.42 0.04 -0.07 0.02 0.00 0.00 177.57 177.98 1lue h LEU 115 N 0.73 0.81 -0.79 2.57 4.07 -1.22 -0.12 115.31 121.36 1lue h LEU 115 Ca 0.12 -0.19 -0.04 0.00 0.08 0.00 0.00 57.88 57.85 1lue h LEU 115 Cb 0.65 -0.22 -0.04 0.00 1.08 0.00 0.00 40.66 42.14 1lue h LEU 115 CO 0.05 0.86 0.33 -0.74 -1.08 0.00 0.00 178.44 177.85 1lue h HIS 116 N 0.80 1.19 -0.09 1.13 2.76 -1.10 0.16 115.15 120.00 1lue h HIS 116 Ca 0.16 -0.09 -0.08 0.00 -2.20 0.00 0.00 60.37 58.16 1lue h HIS 116 Cb 0.42 -0.36 0.00 0.00 1.55 0.00 0.00 27.41 29.03 1lue h HIS 116 CO 0.02 0.90 -0.27 0.77 -1.30 0.00 0.00 177.93 178.05 1lue h SER 117 N 1.14 0.40 1.16 3.26 0.02 -0.92 -3.30 113.55 115.33 1lue h SER 117 Ca 0.26 -0.60 -0.08 0.00 -0.84 0.00 0.00 61.79 60.53 1lue h SER 117 Cb 0.20 -0.12 -0.01 0.00 0.14 0.00 0.00 62.40 62.61 1lue h SER 117 CO -0.02 0.93 -0.87 0.03 -1.14 0.00 0.00 176.83 175.75 1lue h ARG 118 N -0.11 0.00 -1.55 3.45 3.08 -1.01 -3.40 114.38 114.84 1lue h ARG 118 Ca -0.01 0.00 -0.48 0.00 0.07 0.00 0.00 59.98 59.56 1lue h ARG 118 Cb 0.89 0.00 -0.41 0.00 0.08 0.00 0.00 29.97 30.53 1lue h ARG 118 CO 0.06 0.21 -0.98 0.72 -1.07 0.00 0.00 179.97 178.91 1lue n HIS 119 N -2.94 2.03 -0.33 3.04 8.25 0.04 -4.93 115.22 120.39 1lue n HIS 119 Ca -0.02 -3.28 0.12 0.00 -0.26 0.00 0.00 57.72 54.28 1lue n HIS 119 Cb 0.69 -0.32 0.33 0.00 1.12 0.00 0.00 29.99 31.81 1lue n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 1lue h PRO 120 N 2.88 0.75 0.00 -0.41 0.13 -1.72 0.22 132.00 133.85 1lue h PRO 120 Ca 0.09 -0.05 -0.05 0.00 -0.87 0.00 0.00 66.00 65.13 1lue h PRO 120 Cb 0.96 -0.17 -0.01 0.00 0.13 0.00 0.00 31.00 31.91 1lue h PRO 120 CO 0.65 0.50 -0.22 0.78 -0.23 0.00 0.00 178.00 179.47 1lue h GLY 121 N 0.77 0.00 -0.73 1.56 0.00 -1.92 -3.01 103.07 99.74 1lue h GLY 121 Ca 0.52 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.85 1lue h GLY 121 CO -0.29 0.00 0.00 0.70 0.00 0.00 0.00 176.54 176.95 1lue n ASN 122 N -3.69 2.80 -2.91 0.19 3.02 -0.52 -4.68 115.26 109.48 1lue n ASN 122 Ca -0.01 -2.52 -0.16 0.00 -0.03 0.00 0.00 54.58 51.86 1lue n ASN 122 Cb 0.34 -0.30 -0.00 0.00 -0.61 0.00 0.00 39.78 39.20 1lue n ASN 122 CO 0.00 0.00 0.00 0.33 -2.62 0.00 0.00 177.26 174.97 1lue n PHE 123 N -0.47 1.12 -1.18 3.10 7.35 -0.05 -4.66 117.46 122.67 1lue n PHE 123 Ca 0.12 -3.37 -0.11 0.00 -0.76 0.00 0.00 57.45 53.33 1lue n PHE 123 Cb 0.55 -0.38 0.08 0.00 0.35 0.00 0.00 39.48 40.08 1lue n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1lue n GLY 124 N 0.05 -1.59 0.18 7.13 0.00 -1.25 -4.59 105.19 105.11 1lue n GLY 124 Ca 0.20 -1.63 -0.04 0.00 0.00 0.00 0.00 46.02 44.55 1lue n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1lue h ALA 125 N -2.01 0.41 -0.60 4.61 0.00 -1.98 -0.22 119.26 119.48 1lue h ALA 125 Ca -0.16 0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 1lue h ALA 125 Cb 0.44 0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.39 1lue h ALA 125 CO 0.11 -0.37 0.24 -0.44 0.00 0.00 0.00 179.25 178.79 1lue h ASP 126 N 0.14 0.82 -0.57 0.00 3.45 -1.99 -1.26 116.42 117.01 1lue h ASP 126 Ca 0.21 -0.17 -0.09 0.00 0.43 0.00 0.00 57.03 57.41 1lue h ASP 126 Cb 0.30 -0.21 -0.02 0.00 -0.56 0.00 0.00 39.33 38.83 1lue h ASP 126 CO -0.33 0.77 -0.01 0.00 -1.57 0.00 0.00 179.24 178.09 1lue h ALA 127 N 1.09 0.76 -0.53 3.45 0.00 -1.78 -1.78 119.26 120.47 1lue h ALA 127 Ca 0.20 -0.31 -0.08 0.00 0.00 0.00 0.00 54.91 54.72 1lue h ALA 127 Cb 0.20 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 1lue h ALA 127 CO -0.02 0.61 0.01 0.37 0.00 0.00 0.00 179.25 180.22 1lue h GLN 128 N 0.89 0.89 -0.77 0.00 4.15 -0.89 -0.94 115.11 118.45 1lue h GLN 128 Ca 0.16 -0.25 -0.05 0.00 0.77 0.00 0.00 58.65 59.28 1lue h GLN 128 Cb 0.56 -0.10 -0.03 0.00 0.21 0.00 0.00 27.48 28.12 1lue h GLN 128 CO 0.03 0.88 0.30 0.78 -1.93 0.00 0.00 178.83 178.89 1lue h GLY 129 N 0.99 1.24 1.06 2.39 0.00 -1.00 0.79 103.07 108.54 1lue h GLY 129 Ca 0.16 -0.68 -0.11 0.00 0.00 0.00 0.00 47.33 46.70 1lue h GLY 129 CO 0.02 0.64 -0.12 0.00 0.00 0.00 0.00 176.54 177.09 1lue h ALA 130 N 1.15 0.68 -0.58 3.60 0.00 -0.97 -1.29 119.26 121.84 1lue h ALA 130 Ca 0.25 -0.35 -0.10 0.00 0.00 0.00 0.00 54.91 54.72 1lue h ALA 130 Cb 0.23 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1lue h ALA 130 CO -0.02 0.59 -0.04 1.98 0.00 0.00 0.00 179.25 181.76 1lue h MET 131 N 0.80 1.05 -0.72 0.00 -1.53 -0.88 -0.93 114.93 112.74 1lue h MET 131 Ca 0.12 -0.35 -0.04 0.00 -3.44 0.00 0.00 59.70 55.99 1lue h MET 131 Cb 0.67 -0.09 -0.03 0.00 -0.55 0.00 0.00 31.60 31.61 1lue h MET 131 CO 0.05 1.05 0.28 -0.97 0.14 0.00 0.00 176.91 177.46 1lue h ASN 132 N 0.95 1.00 -0.76 1.39 -1.24 -0.70 -0.90 115.58 115.33 1lue h ASN 132 Ca 0.16 -0.18 -0.05 0.00 0.71 0.00 0.00 56.30 56.94 1lue h ASN 132 Cb 0.60 -0.26 -0.03 0.00 0.73 0.00 0.00 38.32 39.36 1lue h ASN 132 CO 0.04 0.91 0.28 0.50 -1.29 0.00 0.00 177.43 177.87 1lue h LYS 133 N 1.03 1.15 -0.53 6.67 3.64 -0.90 0.16 116.57 127.80 1lue h LYS 133 Ca 0.24 -0.22 -0.11 0.00 -1.27 0.00 0.00 60.65 59.29 1lue h LYS 133 Cb 0.22 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 31.85 1lue h LYS 133 CO -0.02 0.95 -0.09 0.00 -2.27 0.00 0.00 179.45 178.02 1lue h ALA 134 N 1.19 0.72 -0.10 5.00 0.00 -0.80 -1.46 119.26 123.80 1lue h ALA 134 Ca 0.25 -0.34 -0.15 0.00 0.00 0.00 0.00 54.91 54.68 1lue h ALA 134 Cb 0.24 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1lue h ALA 134 CO -0.02 0.62 -0.58 -0.07 0.00 0.00 0.00 179.25 179.20 1lue h LEU 135 N 0.86 0.37 -0.70 0.00 3.38 -0.87 -1.82 115.31 116.54 1lue h LEU 135 Ca 0.14 -0.20 -0.08 0.00 0.09 0.00 0.00 57.88 57.82 1lue h LEU 135 Cb 0.65 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.26 1lue h LEU 135 CO 0.04 0.87 0.10 -0.33 0.09 0.00 0.00 178.44 179.21 1lue h GLU 136 N 0.25 1.10 -0.39 1.13 5.08 -0.48 -0.58 114.58 120.69 1lue h GLU 136 Ca -0.00 -0.30 -0.03 0.00 -1.00 0.00 0.00 59.36 58.04 1lue h GLU 136 Cb 1.08 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 30.19 1lue h GLU 136 CO 0.09 1.01 0.14 1.25 -1.00 0.00 0.00 179.01 180.51 1lue h LEU 137 N 1.03 0.55 -0.28 1.33 5.85 -1.08 0.33 115.31 123.04 1lue h LEU 137 Ca 0.20 -0.18 0.02 0.00 0.84 0.00 0.00 57.88 58.76 1lue h LEU 137 Cb 0.45 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.31 1lue h LEU 137 CO 0.01 0.58 0.13 0.15 -0.34 0.00 0.00 178.44 178.97 1lue h PHE 138 N 0.48 0.23 -0.44 1.25 3.04 -1.05 -1.04 116.94 119.41 1lue h PHE 138 Ca 0.13 0.01 -0.08 0.00 3.98 0.00 0.00 57.97 62.01 1lue h PHE 138 Cb 0.21 -0.06 -0.02 0.00 2.56 0.00 0.00 35.95 38.64 1lue h PHE 138 CO 0.00 0.12 -0.06 0.00 -2.02 0.00 0.00 178.31 176.36 1lue h ARG 139 N 0.27 0.76 -0.33 1.11 3.08 -0.86 -0.58 114.38 117.83 1lue h ARG 139 Ca 0.12 -0.22 -0.04 0.00 0.07 0.00 0.00 59.98 59.90 1lue h ARG 139 Cb 0.05 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.01 1lue h ARG 139 CO -0.09 0.81 0.05 -0.22 -1.07 0.00 0.00 179.97 179.44 1lue h LYS 140 N 0.70 0.54 -0.27 0.04 3.64 -0.60 -0.25 116.57 120.38 1lue h LYS 140 Ca 0.13 -0.15 -0.15 0.00 -1.27 0.00 0.00 60.65 59.21 1lue h LYS 140 Cb 0.51 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 32.26 1lue h LYS 140 CO 0.03 0.63 -0.44 -0.44 -2.27 0.00 0.00 179.45 176.96 1lue h ASP 141 N 0.37 0.74 -0.11 4.20 3.32 -1.08 -2.14 116.42 121.71 1lue h ASP 141 Ca 0.10 -0.35 -0.13 0.00 0.02 0.00 0.00 57.03 56.67 1lue h ASP 141 Cb 0.36 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.69 1lue h ASP 141 CO 0.01 1.07 -0.34 -0.29 -1.72 0.00 0.00 179.24 177.97 1lue h ILE 142 N 0.55 1.29 -0.75 0.35 6.09 -1.03 -2.41 117.51 121.61 1lue h ILE 142 Ca 0.04 -1.48 -0.06 0.00 -1.37 0.00 0.00 64.86 61.99 1lue h ILE 142 Cb 0.99 1.44 -0.03 0.00 0.47 0.00 0.00 36.82 39.69 1lue h ILE 142 CO 0.09 0.47 0.25 0.00 -3.07 0.00 0.00 178.15 175.89 1lue h ALA 143 N 1.10 1.03 -0.69 0.18 0.00 -0.88 -0.26 119.26 119.74 1lue h ALA 143 Ca 0.06 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.70 1lue h ALA 143 Cb 0.84 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 18.31 1lue h ALA 143 CO 0.07 0.66 0.25 0.00 0.00 0.00 0.00 179.25 180.23 1lue h ALA 144 N 1.16 1.14 -0.36 0.00 0.00 -1.17 -2.30 119.26 117.73 1lue h ALA 144 Ca 0.24 -0.19 -0.15 0.00 0.00 0.00 0.00 54.91 54.81 1lue h ALA 144 Cb 0.28 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1lue h ALA 144 CO -0.01 0.61 -0.37 0.87 0.00 0.00 0.00 179.25 180.34 1lue h LYS 145 N 1.01 0.84 -0.65 0.00 6.56 -0.94 -2.47 116.57 120.92 1lue h LYS 145 Ca 0.23 -0.43 0.08 0.00 -1.06 0.00 0.00 60.65 59.47 1lue h LYS 145 Cb 0.23 0.01 -0.06 0.00 -0.57 0.00 0.00 32.23 31.84 1lue h LYS 145 CO -0.02 1.07 0.32 1.88 -2.06 0.00 0.00 179.45 180.64 1lue h TYR 146 N 0.69 0.57 -0.15 -1.35 0.99 -0.69 -0.24 116.97 116.79 1lue h TYR 146 Ca 0.06 0.03 0.00 0.00 2.00 0.00 0.00 58.73 60.82 1lue h TYR 146 Cb 0.94 -0.16 -0.01 0.00 1.00 0.00 0.00 36.73 38.50 1lue h TYR 146 CO 0.05 0.22 0.10 0.87 -0.00 0.00 0.00 178.16 179.41 1lue h LYS 147 N 0.57 0.20 -0.19 4.88 1.57 -1.19 0.62 116.57 123.02 1lue h LYS 147 Ca 0.31 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 59.05 1lue h LYS 147 Cb 0.29 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 1lue h LYS 147 CO -0.24 0.14 0.02 0.93 -0.57 0.00 0.00 179.45 179.72 1lue h GLU 148 N 0.20 0.27 0.00 3.15 5.08 -0.94 -1.89 114.58 120.45 1lue h GLU 148 Ca 0.06 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1lue h GLU 148 Cb -0.02 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.18 1lue h GLU 148 CO -0.01 0.29 -0.07 1.28 -1.00 0.00 0.00 179.01 179.49 1lue n LEU 149 N -4.39 0.07 0.00 1.33 4.77 -0.16 -4.93 117.00 113.70 1lue n LEU 149 Ca -0.00 0.43 0.00 0.00 -0.03 0.00 0.00 56.01 56.41 1lue n LEU 149 Cb 0.17 -0.46 0.00 0.00 -2.33 0.00 0.00 43.42 40.79 1lue n LEU 149 CO 0.36 0.02 0.00 0.61 -1.33 0.00 0.00 177.39 177.05 1lue n GLY 150 N 1.50 0.83 0.32 -0.72 0.00 -0.67 -5.00 105.19 101.45 1lue n GLY 150 Ca 0.07 -0.19 -0.03 0.00 0.00 0.00 0.00 46.02 45.87 1lue n GLY 150 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1lue n TYR 151 N -2.30 0.00 -3.05 1.61 -0.00 0.12 -5.01 117.16 108.53 1lue n TYR 151 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 57.90 57.82 1lue n TYR 151 Cb 0.00 -0.14 0.01 0.00 -0.00 0.00 0.00 39.34 39.21 1lue n TYR 151 CO 0.00 0.00 0.00 0.94 -0.00 0.00 0.00 176.86 177.80 1lue n GLN 152 N -3.16 -0.57 0.00 2.98 -0.06 -1.01 -4.88 117.38 110.67 1lue n GLN 152 Ca -0.04 0.83 0.00 0.00 -2.00 0.00 0.00 57.00 55.79 1lue n GLN 152 Cb 0.15 -1.10 0.00 0.00 -4.06 0.00 0.00 30.24 25.22 1lue n GLN 152 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27