#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iuy s ALA 2 N 0.00 -2.35 0.00 3.04 0.00 -1.26 -5.12 121.76 116.08 1iuy s ALA 2 Ca 0.00 2.01 0.00 0.00 0.00 0.00 0.00 51.96 53.97 1iuy s ALA 2 Cb 0.00 -1.77 0.00 0.00 0.00 0.00 0.00 23.12 21.35 1iuy s ALA 2 CO 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 175.76 175.48 1iuy n ALA 3 N 2.97 0.00 -2.53 0.00 0.00 -1.26 -4.98 120.51 114.72 1iuy n ALA 3 Ca -0.16 -0.05 -0.21 0.00 0.00 0.00 0.00 53.44 53.02 1iuy n ALA 3 Cb 0.57 0.00 -0.00 0.00 0.00 0.00 0.00 19.45 20.02 1iuy n ALA 3 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1iuy n LYS 4 N -1.62 -2.33 -2.03 0.00 4.76 -1.26 -4.96 118.16 110.72 1iuy n LYS 4 Ca 0.00 0.98 -0.31 0.00 -2.87 0.00 0.00 58.31 56.10 1iuy n LYS 4 Cb 0.00 -5.68 -0.00 0.00 -1.84 0.00 0.00 35.03 27.51 1iuy n LYS 4 CO 0.00 0.00 0.00 -1.14 -1.37 0.00 0.00 177.40 174.89 1iuy s GLN 5 N -5.18 3.66 0.00 1.97 0.74 -1.26 -4.93 119.66 114.66 1iuy s GLN 5 Ca 0.06 0.84 0.00 0.00 0.05 0.00 0.00 55.36 56.31 1iuy s GLN 5 Cb -0.03 -2.09 0.00 0.00 1.10 0.00 0.00 33.01 31.99 1iuy s GLN 5 CO 0.07 -0.51 0.00 0.41 -0.55 0.00 0.00 175.29 174.71 1iuy n GLY 6 N -2.28 1.24 3.69 2.59 0.00 -1.26 -5.01 105.19 104.17 1iuy n GLY 6 Ca 0.06 -1.27 -0.42 0.00 0.00 0.00 0.00 46.02 44.39 1iuy n GLY 6 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1iuy s GLU 7 N -3.93 4.46 -0.09 1.61 2.02 -1.26 -4.97 118.70 116.54 1iuy s GLU 7 Ca 0.00 1.42 -0.08 0.00 0.02 0.00 0.00 54.97 56.33 1iuy s GLU 7 Cb 0.00 -3.52 -0.06 0.00 0.10 0.00 0.00 34.13 30.65 1iuy s GLU 7 CO 0.00 -0.25 0.29 1.03 0.02 0.00 0.00 175.26 176.35 1iuy h SER 8 N 7.02 -0.10 -3.11 -0.19 0.87 -1.98 -3.43 113.55 112.63 1iuy h SER 8 Ca -0.34 -0.16 -0.61 0.00 -1.23 0.00 0.00 61.79 59.45 1iuy h SER 8 Cb 1.17 0.03 -0.40 0.00 -0.44 0.00 0.00 62.40 62.76 1iuy h SER 8 CO 0.83 0.46 -0.77 -0.62 -0.53 0.00 0.00 176.83 176.20 1iuy s ASP 9 N -5.52 3.34 0.06 6.23 2.15 -1.26 -5.01 116.67 116.65 1iuy s ASP 9 Ca -0.05 -2.93 -0.26 0.00 0.43 0.00 0.00 52.55 49.75 1iuy s ASP 9 Cb -0.00 -0.97 -0.12 0.00 -0.30 0.00 0.00 42.92 41.52 1iuy s ASP 9 CO 0.17 -0.21 1.40 -0.65 -0.17 0.00 0.00 175.17 175.71 1iuy h PRO 10 N 6.26 -0.68 -1.17 4.34 0.11 -2.01 -3.44 132.00 135.41 1iuy h PRO 10 Ca 0.09 0.05 0.03 0.00 0.11 0.00 0.00 66.00 66.27 1iuy h PRO 10 Cb 0.89 0.15 -0.23 0.00 0.11 0.00 0.00 31.00 31.93 1iuy h PRO 10 CO 0.49 -0.45 -0.34 -1.21 -0.21 0.00 0.00 178.00 176.28 1iuy s GLU 11 N -5.03 0.53 -0.10 1.05 0.41 -1.26 -5.02 118.70 109.28 1iuy s GLU 11 Ca -0.13 0.81 0.11 0.00 -0.41 0.00 0.00 54.97 55.35 1iuy s GLU 11 Cb 0.03 0.31 0.23 0.00 -1.78 0.00 0.00 34.13 32.92 1iuy s GLU 11 CO 0.43 -0.73 1.17 -2.13 -0.49 0.00 0.00 175.26 173.51 1iuy n ARG 12 N 5.41 0.47 -3.42 1.61 0.63 -1.26 -5.01 116.66 115.10 1iuy n ARG 12 Ca -0.00 -1.50 -0.26 0.00 -0.92 0.00 0.00 57.85 55.16 1iuy n ARG 12 Cb 0.51 0.17 -0.09 0.00 0.45 0.00 0.00 32.46 33.50 1iuy n ARG 12 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 1iuy n LYS 13 N -0.30 0.88 -3.81 -0.14 5.02 -1.26 -5.09 118.16 113.46 1iuy n LYS 13 Ca -0.15 -3.57 -0.13 0.00 -2.02 0.00 0.00 58.31 52.43 1iuy n LYS 13 Cb 0.84 -1.70 -0.14 0.00 -0.02 0.00 0.00 35.03 34.01 1iuy n LYS 13 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 1iuy s GLU 14 N -0.85 0.04 0.00 1.97 -1.05 -1.26 -4.97 118.70 112.59 1iuy s GLU 14 Ca 0.33 0.15 0.00 0.00 -0.15 0.00 0.00 54.97 55.30 1iuy s GLU 14 Cb 0.08 -0.07 0.00 0.00 -0.44 0.00 0.00 34.13 33.69 1iuy s GLU 14 CO -0.15 -0.07 0.00 -2.37 0.95 0.00 0.00 175.26 173.62 1iuy n THR 15 N 3.53 0.00 -1.30 1.83 5.66 -1.26 -5.16 114.28 117.57 1iuy n THR 15 Ca -0.18 0.00 0.13 0.00 -3.05 0.00 0.00 64.05 60.94 1iuy n THR 15 Cb 0.56 0.00 -0.07 0.00 -1.55 0.00 0.00 70.33 69.27 1iuy n THR 15 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 175.07 172.56 1iuy n ARG 16 N -0.58 -3.10 -0.01 1.09 1.74 -1.26 -4.78 116.66 109.77 1iuy n ARG 16 Ca 0.00 2.51 -0.13 0.00 -0.77 0.00 0.00 57.85 59.47 1iuy n ARG 16 Cb 0.00 -3.48 -0.14 0.00 -1.02 0.00 0.00 32.46 27.82 1iuy n ARG 16 CO 0.00 0.00 0.00 0.37 -1.52 0.00 0.00 177.63 176.48 1iuy h GLN 17 N -1.00 0.09 -6.39 5.56 4.15 -2.05 -3.45 115.11 112.03 1iuy h GLN 17 Ca -0.15 -0.16 -0.57 0.00 0.77 0.00 0.00 58.65 58.54 1iuy h GLN 17 Cb 1.16 0.06 -0.07 0.00 0.21 0.00 0.00 27.48 28.83 1iuy h GLN 17 CO 0.06 0.75 0.81 0.21 -1.93 0.00 0.00 178.83 178.73 1iuy s LYS 18 N -2.59 3.89 0.00 1.69 2.20 -1.26 -4.80 119.74 118.88 1iuy s LYS 18 Ca -0.10 0.78 0.00 0.00 -0.36 0.00 0.00 55.97 56.29 1iuy s LYS 18 Cb 0.08 -3.81 0.00 0.00 -1.51 0.00 0.00 37.83 32.58 1iuy s LYS 18 CO 0.81 -1.08 0.00 0.28 -0.36 0.00 0.00 175.35 175.00 1iuy n VAL 19 N 6.23 0.00 -2.92 4.02 0.31 -1.26 -5.05 118.33 119.66 1iuy n VAL 19 Ca 0.11 0.00 0.01 0.00 -0.01 0.00 0.00 64.34 64.45 1iuy n VAL 19 Cb 0.48 -0.85 0.00 0.00 -0.91 0.00 0.00 33.84 32.56 1iuy n VAL 19 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 1iuy s ASP 20 N -4.53 -0.77 -0.15 4.52 2.15 -1.26 -5.15 116.67 111.47 1iuy s ASP 20 Ca 0.00 -0.42 -0.04 0.00 0.43 0.00 0.00 52.55 52.52 1iuy s ASP 20 Cb 0.00 0.98 -0.03 0.00 -0.30 0.00 0.00 42.92 43.58 1iuy s ASP 20 CO 0.00 -0.08 -0.03 -0.62 -0.17 0.00 0.00 175.17 174.27 1iuy s ASP 21 N 1.86 4.87 -0.27 -0.34 -1.08 -1.26 -5.08 116.67 115.38 1iuy s ASP 21 Ca 0.16 -0.10 -0.01 0.00 -0.52 0.00 0.00 52.55 52.07 1iuy s ASP 21 Cb 0.01 -1.78 0.16 0.00 -1.46 0.00 0.00 42.92 39.84 1iuy s ASP 21 CO -0.12 0.18 0.45 1.51 0.52 0.00 0.00 175.17 177.71 1iuy s ASP 22 N 0.31 -0.25 -0.30 -0.34 -4.77 -1.26 -4.94 116.67 105.12 1iuy s ASP 22 Ca -0.03 0.28 0.04 0.00 -3.30 0.00 0.00 52.55 49.54 1iuy s ASP 22 Cb -0.14 1.43 0.20 0.00 -1.09 0.00 0.00 42.92 43.32 1iuy s ASP 22 CO 0.03 -0.30 0.64 0.00 0.70 0.00 0.00 175.17 176.24 1iuy s ARG 23 N 2.64 0.54 -1.74 2.11 1.70 -1.26 -4.91 118.95 118.03 1iuy s ARG 23 Ca 0.14 0.43 0.00 0.00 -0.47 0.00 0.00 55.73 55.83 1iuy s ARG 23 Cb -0.14 0.22 0.00 0.00 -0.57 0.00 0.00 34.95 34.45 1iuy s ARG 23 CO -0.20 -0.98 0.00 1.17 -1.08 0.00 0.00 175.30 174.21 1iuy n LYS 24 N 5.28 -1.68 0.00 3.89 4.81 -1.26 -4.78 118.16 124.42 1iuy n LYS 24 Ca 0.06 0.98 0.00 0.00 -0.87 0.00 0.00 58.31 58.48 1iuy n LYS 24 Cb 0.55 -5.52 0.00 0.00 0.02 0.00 0.00 35.03 30.08 1iuy n LYS 24 CO 0.00 0.00 0.00 1.58 1.17 0.00 0.00 177.40 180.15 1iuy n HIS 25 N -3.28 0.00 0.02 5.64 -0.00 -1.26 -4.63 115.22 111.71 1iuy n HIS 25 Ca -0.21 0.00 0.20 0.00 0.46 0.00 0.00 57.72 58.17 1iuy n HIS 25 Cb 0.65 0.00 0.71 0.00 -0.12 0.00 0.00 29.99 31.23 1iuy n HIS 25 CO 0.00 0.00 0.00 0.93 0.46 0.00 0.00 176.34 177.73 1iuy h GLU 26 N 0.00 0.00 -0.06 1.57 4.39 -1.92 0.12 114.58 118.69 1iuy h GLU 26 Ca 0.00 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.53 1iuy h GLU 26 Cb 0.99 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.63 1iuy h GLU 26 CO 0.00 0.00 -0.71 0.82 -1.16 0.00 0.00 179.01 177.96 1iuy h ILE 27 N 0.00 1.41 -0.19 3.13 2.04 -1.97 -2.79 117.51 119.13 1iuy h ILE 27 Ca 0.24 -2.18 -0.09 0.00 1.00 0.00 0.00 64.86 63.83 1iuy h ILE 27 Cb 1.01 2.15 -0.00 0.00 -0.74 0.00 0.00 36.82 39.23 1iuy h ILE 27 CO -0.00 0.65 -0.22 -0.08 0.00 0.00 0.00 178.15 178.50 1iuy h GLU 28 N 0.20 0.48 -0.21 2.37 4.81 -1.05 -3.03 114.58 118.15 1iuy h GLU 28 Ca -0.02 -0.27 -0.02 0.00 -0.13 0.00 0.00 59.36 58.92 1iuy h GLU 28 Cb 1.27 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 30.66 1iuy h GLU 28 CO 0.11 0.85 0.03 0.00 -0.73 0.00 0.00 179.01 179.27 1iuy h ALA 29 N 0.62 1.65 -0.31 2.92 0.00 -1.42 -2.61 119.26 120.11 1iuy h ALA 29 Ca 0.03 -0.11 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1iuy h ALA 29 Cb 0.78 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1iuy h ALA 29 CO 0.05 0.27 0.13 0.00 0.00 0.00 0.00 179.25 179.70 1iuy h ALA 30 N 1.73 0.40 -0.74 0.00 0.00 -1.40 -1.57 119.26 117.68 1iuy h ALA 30 Ca 0.07 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 54.87 1iuy h ALA 30 Cb 0.17 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.80 1iuy h ALA 30 CO 0.00 -0.00 0.49 0.82 0.00 0.00 0.00 179.25 180.55 1iuy h ILE 31 N 0.36 1.19 0.00 0.00 2.04 -1.35 -0.34 117.51 119.41 1iuy h ILE 31 Ca 0.10 -0.35 -0.11 0.00 1.00 0.00 0.00 64.86 65.50 1iuy h ILE 31 Cb 0.17 0.11 -0.02 0.00 -0.74 0.00 0.00 36.82 36.34 1iuy h ILE 31 CO -0.01 0.19 -0.54 0.58 0.00 0.00 0.00 178.15 178.37 1iuy h VAL 32 N 1.00 1.39 -0.01 1.67 2.07 -1.26 -1.52 116.25 119.58 1iuy h VAL 32 Ca 0.27 -1.85 -0.13 0.00 0.82 0.00 0.00 66.70 65.81 1iuy h VAL 32 Cb -0.11 2.00 0.01 0.00 -1.52 0.00 0.00 31.29 31.67 1iuy h VAL 32 CO -0.06 0.53 -0.50 -0.09 0.02 0.00 0.00 177.57 177.47 1iuy h ARG 33 N 0.00 0.36 -0.43 1.57 1.12 -0.27 -2.36 114.38 114.38 1iuy h ARG 33 Ca -0.01 -0.37 -0.06 0.00 -1.11 0.00 0.00 59.98 58.43 1iuy h ARG 33 Cb 0.96 0.10 -0.02 0.00 -0.01 0.00 0.00 29.97 31.00 1iuy h ARG 33 CO 0.07 1.05 0.02 0.82 -3.11 0.00 0.00 179.97 178.82 1iuy h ILE 34 N -0.18 1.26 -0.06 1.20 2.04 -1.09 -2.80 117.51 117.88 1iuy h ILE 34 Ca -0.06 -0.98 -0.07 0.00 1.00 0.00 0.00 64.86 64.75 1iuy h ILE 34 Cb 1.21 1.06 -0.01 0.00 -0.74 0.00 0.00 36.82 38.34 1iuy h ILE 34 CO 0.10 0.34 -0.26 0.24 0.00 0.00 0.00 178.15 178.56 1iuy h MET 35 N 0.58 0.10 -0.34 2.37 2.86 -1.37 0.21 114.93 119.35 1iuy h MET 35 Ca 0.12 -0.03 0.01 0.00 -2.06 0.00 0.00 59.70 57.75 1iuy h MET 35 Cb 0.45 -0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.09 1iuy h MET 35 CO 0.02 0.37 0.22 -0.22 1.06 0.00 0.00 176.91 178.36 1iuy h LYS 36 N 0.10 0.40 0.00 1.72 3.64 -1.14 0.42 116.57 121.70 1iuy h LYS 36 Ca 0.01 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1iuy h LYS 36 Cb 0.52 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 32.25 1iuy h LYS 36 CO 0.04 0.26 -0.90 0.45 -2.27 0.00 0.00 179.45 177.03 1iuy n SER 37 N -4.49 1.78 0.26 4.20 2.88 -0.96 -4.48 113.62 112.82 1iuy n SER 37 Ca 0.02 0.32 0.16 0.00 -1.33 0.00 0.00 58.87 58.05 1iuy n SER 37 Cb 0.10 -0.73 0.90 0.00 -0.75 0.00 0.00 64.21 63.73 1iuy n SER 37 CO 0.00 0.00 0.00 0.03 -1.23 0.00 0.00 175.04 173.84 1iuy h ARG 38 N -0.92 0.00 0.00 -1.46 2.47 -0.69 -3.45 114.38 110.32 1iuy h ARG 38 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 1iuy h ARG 38 Cb 0.90 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.22 1iuy h ARG 38 CO 0.00 0.00 0.00 1.63 0.56 0.00 0.00 179.97 182.16 1iuy n LYS 39 N -3.76 0.00 -4.08 0.04 4.01 0.15 -4.73 118.16 109.79 1iuy n LYS 39 Ca -0.01 0.00 -0.30 0.00 -0.51 0.00 0.00 58.31 57.49 1iuy n LYS 39 Cb 0.19 0.00 -0.07 0.00 -0.51 0.00 0.00 35.03 34.64 1iuy n LYS 39 CO 0.00 0.00 0.00 0.21 -1.11 0.00 0.00 177.40 176.50 1iuy s LYS 40 N 0.00 2.77 0.08 1.97 2.36 -1.26 -1.84 119.74 123.81 1iuy s LYS 40 Ca 0.00 -0.75 -0.27 0.00 -2.55 0.00 0.00 55.97 52.41 1iuy s LYS 40 Cb 0.00 -2.66 0.08 0.00 -1.05 0.00 0.00 37.83 34.20 1iuy s LYS 40 CO 0.00 0.55 0.88 1.41 1.55 0.00 0.00 175.35 179.75 1iuy s MET 41 N -2.40 1.03 0.47 4.03 1.75 -1.02 -5.03 119.30 118.13 1iuy s MET 41 Ca 0.28 -0.47 0.08 0.00 -1.25 0.00 0.00 55.69 54.33 1iuy s MET 41 Cb -0.12 0.41 0.03 0.00 2.84 0.00 0.00 34.83 38.00 1iuy s MET 41 CO 0.21 -0.46 0.59 -1.14 -0.65 0.00 0.00 175.02 173.57 1iuy s GLN 42 N -3.26 2.59 0.04 4.11 0.74 -1.26 -0.94 119.66 121.68 1iuy s GLN 42 Ca 0.08 -1.46 -0.27 0.00 0.05 0.00 0.00 55.36 53.75 1iuy s GLN 42 Cb -0.01 -2.62 -0.17 0.00 1.10 0.00 0.00 33.01 31.31 1iuy s GLN 42 CO -0.05 -0.46 1.42 1.25 -0.55 0.00 0.00 175.29 176.91 1iuy h HIS 43 N 0.57 -0.46 -0.47 1.67 6.17 -1.11 0.27 115.15 121.79 1iuy h HIS 43 Ca -0.37 -0.01 -0.03 0.00 0.71 0.00 0.00 60.37 60.67 1iuy h HIS 43 Cb 1.28 0.15 -0.02 0.00 2.52 0.00 0.00 27.41 31.34 1iuy h HIS 43 CO 0.47 -0.18 0.16 -0.91 0.71 0.00 0.00 177.93 178.18 1iuy h ASN 44 N -0.69 0.67 -0.58 3.26 4.21 -1.97 -1.16 115.58 119.31 1iuy h ASN 44 Ca -0.05 -0.19 0.01 0.00 1.21 0.00 0.00 56.30 57.28 1iuy h ASN 44 Cb 0.49 -0.17 -0.03 0.00 -1.12 0.00 0.00 38.32 37.48 1iuy h ASN 44 CO 0.08 0.68 0.38 0.58 -1.29 0.00 0.00 177.43 177.86 1iuy h VAL 45 N 0.62 1.12 -0.68 2.81 2.07 -1.96 0.45 116.25 120.67 1iuy h VAL 45 Ca 0.15 -0.26 -0.08 0.00 0.82 0.00 0.00 66.70 67.34 1iuy h VAL 45 Cb 0.24 0.29 -0.03 0.00 -1.52 0.00 0.00 31.29 30.28 1iuy h VAL 45 CO -0.01 0.14 0.13 0.25 0.02 0.00 0.00 177.57 178.10 1iuy h LEU 46 N 0.76 1.07 0.06 2.57 5.85 -0.75 -1.60 115.31 123.26 1iuy h LEU 46 Ca 0.22 -0.25 -0.00 0.00 0.84 0.00 0.00 57.88 58.69 1iuy h LEU 46 Cb -0.04 -0.28 0.00 0.00 0.37 0.00 0.00 40.66 40.70 1iuy h LEU 46 CO -0.07 1.05 -0.03 0.58 -0.34 0.00 0.00 178.44 179.63 1iuy h VAL 47 N 1.05 1.24 -0.24 1.05 2.07 -0.72 0.21 116.25 120.90 1iuy h VAL 47 Ca 0.21 -1.11 0.07 0.00 0.82 0.00 0.00 66.70 66.69 1iuy h VAL 47 Cb 0.42 1.96 -0.01 0.00 -1.52 0.00 0.00 31.29 32.14 1iuy h VAL 47 CO 0.01 0.27 0.19 0.00 0.02 0.00 0.00 177.57 178.06 1iuy h ALA 48 N 0.30 2.17 0.00 1.67 0.00 -0.10 0.58 119.26 123.88 1iuy h ALA 48 Ca -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.88 1iuy h ALA 48 Cb 0.51 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.31 1iuy h ALA 48 CO 0.01 -0.31 -0.18 0.93 0.00 0.00 0.00 179.25 179.70 1iuy h GLU 49 N 0.00 0.00 -0.69 0.00 5.08 -1.22 -2.96 114.58 114.78 1iuy h GLU 49 Ca 0.12 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.47 1iuy h GLU 49 Cb 0.49 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.70 1iuy h GLU 49 CO -0.00 0.32 0.40 0.28 -1.00 0.00 0.00 179.01 179.01 1iuy h VAL 50 N -1.00 1.20 -0.04 3.13 2.07 -0.76 0.66 116.25 121.51 1iuy h VAL 50 Ca -0.03 -0.48 -0.01 0.00 0.82 0.00 0.00 66.70 67.01 1iuy h VAL 50 Cb 0.43 0.25 -0.00 0.00 -1.52 0.00 0.00 31.29 30.44 1iuy h VAL 50 CO -0.02 0.22 0.00 0.74 0.02 0.00 0.00 177.57 178.53 1iuy h THR 51 N 0.96 1.24 -0.24 2.57 2.02 0.02 -1.48 112.91 118.00 1iuy h THR 51 Ca 0.25 -0.74 -0.19 0.00 0.77 0.00 0.00 66.41 66.49 1iuy h THR 51 Cb -0.01 1.67 0.00 0.00 -1.74 0.00 0.00 68.15 68.07 1iuy h THR 51 CO -0.04 0.20 -0.61 1.56 0.37 0.00 0.00 175.52 177.00 1iuy h GLN 52 N -0.22 0.80 -0.81 6.66 4.20 -1.33 -2.12 115.11 122.29 1iuy h GLN 52 Ca 0.01 -0.54 0.02 0.00 0.06 0.00 0.00 58.65 58.19 1iuy h GLN 52 Cb 0.32 0.08 -0.04 0.00 0.30 0.00 0.00 27.48 28.13 1iuy h GLN 52 CO 0.00 1.17 0.53 1.96 -0.67 0.00 0.00 178.83 181.82 1iuy h GLN 53 N 0.60 1.03 -0.85 1.46 4.20 0.34 -2.46 115.11 119.43 1iuy h GLN 53 Ca -0.00 -0.06 -0.55 0.00 0.06 0.00 0.00 58.65 58.09 1iuy h GLN 53 Cb 1.21 -0.23 -0.30 0.00 0.30 0.00 0.00 27.48 28.46 1iuy h GLN 53 CO 0.13 0.68 0.31 1.28 -0.67 0.00 0.00 178.83 180.56 1iuy n LEU 54 N -4.54 6.40 -0.06 1.46 4.77 -0.56 -4.48 117.00 119.99 1iuy n LEU 54 Ca 0.09 -4.23 -0.11 0.00 -0.03 0.00 0.00 56.01 51.73 1iuy n LEU 54 Cb 0.04 -0.76 -0.15 0.00 -2.33 0.00 0.00 43.42 40.23 1iuy n LEU 54 CO 0.35 1.53 -0.88 0.29 -1.33 0.00 0.00 177.39 177.35 1iuy n LYS 55 N -0.94 0.67 0.16 3.23 4.76 -0.80 -3.74 118.16 121.50 1iuy n LYS 55 Ca 0.54 0.16 0.02 0.00 -2.87 0.00 0.00 58.31 56.16 1iuy n LYS 55 Cb 0.93 -1.65 0.36 0.00 -1.84 0.00 0.00 35.03 32.83 1iuy n LYS 55 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1iuy h ALA 56 N 0.81 1.40 0.02 7.82 0.00 -1.78 -3.16 119.26 124.36 1iuy h ALA 56 Ca -0.43 -0.30 -0.00 0.00 0.00 0.00 0.00 54.91 54.17 1iuy h ALA 56 Cb 2.10 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.82 1iuy h ALA 56 CO 0.04 0.44 -0.01 0.00 0.00 0.00 0.00 179.25 179.72 1iuy h ARG 57 N 0.08 -0.03 0.00 0.00 3.08 -1.88 -3.50 114.38 112.14 1iuy h ARG 57 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.06 1iuy h ARG 57 Cb 0.59 0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.65 1iuy h ARG 57 CO 0.04 0.69 0.00 1.97 -1.07 0.00 0.00 179.97 181.61 1iuy n PHE 58 N -4.74 -0.18 -3.19 3.04 -1.74 -1.19 -5.12 117.46 104.34 1iuy n PHE 58 Ca -0.09 0.00 -0.44 0.00 -0.56 0.00 0.00 57.45 56.36 1iuy n PHE 58 Cb 0.36 0.00 -0.06 0.00 1.52 0.00 0.00 39.48 41.30 1iuy n PHE 58 CO 0.00 0.00 0.00 -1.17 -0.56 0.00 0.00 176.76 175.03 1iuy s LEU 59 N 0.00 5.22 0.02 5.98 2.96 -1.26 -4.12 118.68 127.48 1iuy s LEU 59 Ca 0.00 -1.14 -0.19 0.00 -0.22 0.00 0.00 54.13 52.58 1iuy s LEU 59 Cb 0.00 -2.36 -0.23 0.00 0.50 0.00 0.00 46.19 44.10 1iuy s LEU 59 CO 0.00 -0.91 1.13 1.55 -1.32 0.00 0.00 176.35 176.81 1iuy h PRO 60 N 9.00 0.47 -4.02 0.98 0.13 -1.87 -3.50 132.00 133.18 1iuy h PRO 60 Ca -0.28 -0.48 0.00 0.00 -0.87 0.00 0.00 66.00 64.37 1iuy h PRO 60 Cb 1.10 0.13 0.00 0.00 0.13 0.00 0.00 31.00 32.36 1iuy h PRO 60 CO 0.99 1.13 -0.85 0.43 -0.23 0.00 0.00 178.00 179.46 1iuy n SER 61 N -4.17 -8.24 -0.04 1.44 7.64 -1.26 -4.40 113.62 104.58 1iuy n SER 61 Ca -0.10 1.26 0.24 0.00 1.01 0.00 0.00 58.87 61.28 1iuy n SER 61 Cb 0.69 -4.64 0.68 0.00 -1.01 0.00 0.00 64.21 59.93 1iuy n SER 61 CO 0.00 0.00 0.00 -0.65 -3.01 0.00 0.00 175.04 171.38 1iuy h PRO 62 N 3.85 0.00 -0.43 1.43 0.11 -1.97 -2.64 132.00 132.35 1iuy h PRO 62 Ca 0.00 0.00 0.05 0.00 0.11 0.00 0.00 66.00 66.16 1iuy h PRO 62 Cb 0.00 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 31.03 1iuy h PRO 62 CO 0.00 0.00 -0.49 0.28 -0.21 0.00 0.00 178.00 177.58 1iuy h VAL 63 N 0.00 0.00 -0.18 3.15 2.07 -2.01 0.49 116.25 119.77 1iuy h VAL 63 Ca 0.32 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.75 1iuy h VAL 63 Cb 1.67 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.43 1iuy h VAL 63 CO -0.00 0.00 -0.27 -0.37 0.02 0.00 0.00 177.57 176.95 1iuy h VAL 64 N -0.29 1.26 0.20 2.57 -1.51 -1.68 -3.11 116.25 113.70 1iuy h VAL 64 Ca 0.07 -1.23 -0.01 0.00 -1.23 0.00 0.00 66.70 64.31 1iuy h VAL 64 Cb 0.49 1.42 0.00 0.00 -2.13 0.00 0.00 31.29 31.08 1iuy h VAL 64 CO -0.56 0.38 -0.10 0.40 -1.23 0.00 0.00 177.57 176.46 1iuy h ILE 65 N 0.30 0.81 -0.87 7.19 2.04 -1.10 -0.26 117.51 125.61 1iuy h ILE 65 Ca 0.04 -0.04 0.14 0.00 1.00 0.00 0.00 64.86 66.00 1iuy h ILE 65 Cb 0.64 0.84 -0.09 0.00 -0.74 0.00 0.00 36.82 37.46 1iuy h ILE 65 CO 0.05 0.01 0.48 0.11 0.00 0.00 0.00 178.15 178.79 1iuy h LYS 66 N -0.30 0.68 -0.21 2.37 1.57 -0.05 0.16 116.57 120.79 1iuy h LYS 66 Ca -0.03 -0.04 -0.13 0.00 -1.87 0.00 0.00 60.65 58.58 1iuy h LYS 66 Cb 0.23 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.37 1iuy h LYS 66 CO 0.05 0.45 -0.42 -0.22 -0.57 0.00 0.00 179.45 178.74 1iuy h LYS 67 N 0.70 0.50 -0.67 3.15 3.64 -1.43 -2.81 116.57 119.64 1iuy h LYS 67 Ca 0.47 -0.26 -0.07 0.00 -1.27 0.00 0.00 60.65 59.52 1iuy h LYS 67 Cb 0.61 0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.41 1iuy h LYS 67 CO -0.34 0.83 0.13 0.00 -2.27 0.00 0.00 179.45 177.80 1iuy h ARG 68 N 0.41 1.10 -0.38 1.90 -0.00 0.81 -2.87 114.38 115.35 1iuy h ARG 68 Ca 0.03 -0.28 -0.04 0.00 -0.50 0.00 0.00 59.98 59.19 1iuy h ARG 68 Cb 0.90 -0.14 -0.01 0.00 0.00 0.00 0.00 29.97 30.72 1iuy h ARG 68 CO 0.08 0.99 0.07 0.82 0.00 0.00 0.00 179.97 181.92 1iuy h ILE 69 N 1.03 1.24 -0.58 2.04 2.04 -1.08 -1.92 117.51 120.28 1iuy h ILE 69 Ca 0.21 -0.84 0.10 0.00 1.00 0.00 0.00 64.86 65.33 1iuy h ILE 69 Cb 0.41 1.05 -0.03 0.00 -0.74 0.00 0.00 36.82 37.51 1iuy h ILE 69 CO 0.01 0.28 0.39 -0.08 0.00 0.00 0.00 178.15 178.75 1iuy h GLU 70 N 0.47 0.35 0.06 2.37 4.81 -1.36 -1.09 114.58 120.19 1iuy h GLU 70 Ca 0.12 -0.02 -0.24 0.00 -0.13 0.00 0.00 59.36 59.08 1iuy h GLU 70 Cb 0.35 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.64 1iuy h GLU 70 CO 0.01 0.23 -1.10 0.78 -0.73 0.00 0.00 179.01 178.19 1iuy h GLY 71 N 0.36 0.19 0.95 1.92 0.00 -1.26 -3.24 103.07 101.98 1iuy h GLY 71 Ca 0.27 -0.46 -0.04 0.00 0.00 0.00 0.00 47.33 47.10 1iuy h GLY 71 CO -0.07 0.40 0.14 1.41 0.00 0.00 0.00 176.54 178.42 1iuy h LEU 72 N 0.05 0.64 -1.18 3.11 3.38 -0.43 -2.26 115.31 118.62 1iuy h LEU 72 Ca -0.08 -0.21 0.02 0.00 0.09 0.00 0.00 57.88 57.70 1iuy h LEU 72 Cb 1.83 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 42.37 1iuy h LEU 72 CO 0.17 0.68 0.55 0.40 0.09 0.00 0.00 178.44 180.33 1iuy h ILE 73 N 0.57 1.19 0.00 1.22 2.04 -1.48 -0.51 117.51 120.55 1iuy h ILE 73 Ca 0.14 -0.38 0.00 0.00 1.00 0.00 0.00 64.86 65.62 1iuy h ILE 73 Cb 0.27 -0.01 0.00 0.00 -0.74 0.00 0.00 36.82 36.33 1iuy h ILE 73 CO -0.00 0.20 0.00 -0.08 0.00 0.00 0.00 178.15 178.27 1iuy h GLU 74 N 1.11 0.00 -0.77 2.37 4.81 -1.52 -2.86 114.58 117.72 1iuy h GLU 74 Ca 0.31 0.00 -0.08 0.00 -0.13 0.00 0.00 59.36 59.46 1iuy h GLU 74 Cb -0.09 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.24 1iuy h GLU 74 CO -0.08 0.00 0.10 0.54 -0.73 0.00 0.00 179.01 178.85 1iuy n ARG 75 N -2.87 3.35 -2.29 1.92 1.74 -0.27 -4.88 116.66 113.37 1iuy n ARG 75 Ca 0.02 -2.20 -0.18 0.00 -0.77 0.00 0.00 57.85 54.71 1iuy n ARG 75 Cb 0.34 -2.00 -0.02 0.00 -1.02 0.00 0.00 32.46 29.76 1iuy n ARG 75 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 1iuy n GLU 76 N 0.20 -1.80 -0.12 5.56 4.07 -1.08 -4.86 120.64 122.62 1iuy n GLU 76 Ca 0.25 0.90 -0.21 0.00 -0.06 0.00 0.00 57.16 58.04 1iuy n GLU 76 Cb 1.01 -5.51 -0.07 0.00 -0.06 0.00 0.00 31.44 26.82 1iuy n GLU 76 CO 0.00 0.00 0.00 0.66 -0.06 0.00 0.00 177.13 177.73 1iuy n TYR 77 N -3.57 0.00 -4.52 4.31 4.01 -0.78 -4.46 117.16 112.14 1iuy n TYR 77 Ca -0.21 0.00 -0.32 0.00 -0.16 0.00 0.00 57.90 57.21 1iuy n TYR 77 Cb 0.65 -0.78 -0.05 0.00 -0.31 0.00 0.00 39.34 38.86 1iuy n TYR 77 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 1iuy s LEU 78 N -7.67 2.33 0.00 7.72 1.43 -1.16 -2.33 118.68 118.99 1iuy s LEU 78 Ca -0.34 -1.58 -0.05 0.00 -1.03 0.00 0.00 54.13 51.13 1iuy s LEU 78 Cb 0.10 -0.83 0.02 0.00 0.03 0.00 0.00 46.19 45.51 1iuy s LEU 78 CO 0.46 -0.99 0.28 0.00 0.23 0.00 0.00 176.35 176.33 1iuy n ALA 79 N -1.45 -0.55 -2.53 4.21 0.00 -0.55 -4.21 120.51 115.43 1iuy n ALA 79 Ca -0.16 -0.52 -0.24 0.00 0.00 0.00 0.00 53.44 52.52 1iuy n ALA 79 Cb 0.66 0.42 -0.13 0.00 0.00 0.00 0.00 19.45 20.40 1iuy n ALA 79 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1iuy s ARG 80 N -2.10 1.15 0.49 0.00 0.52 -1.26 -2.45 118.95 115.30 1iuy s ARG 80 Ca 0.07 -1.15 -0.16 0.00 -0.52 0.00 0.00 55.73 53.97 1iuy s ARG 80 Cb -0.02 -1.42 -0.08 0.00 0.52 0.00 0.00 34.95 33.95 1iuy s ARG 80 CO 0.05 0.33 0.95 0.95 0.02 0.00 0.00 175.30 177.61 1iuy s THR 81 N -1.13 4.54 0.32 0.02 -4.23 -1.14 -4.84 115.64 109.18 1iuy s THR 81 Ca 0.07 1.18 0.18 0.00 -1.18 0.00 0.00 61.69 61.95 1iuy s THR 81 Cb -0.10 -3.70 0.16 0.00 1.34 0.00 0.00 72.50 70.20 1iuy s THR 81 CO 0.04 -0.61 1.87 1.55 -0.54 0.00 0.00 174.62 176.93 1iuy h PRO 82 N 1.12 0.00 0.07 3.99 0.13 -2.00 -3.32 132.00 131.99 1iuy h PRO 82 Ca -0.47 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1iuy h PRO 82 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1iuy h PRO 82 CO 0.62 0.30 -0.03 0.93 -0.23 0.00 0.00 178.00 179.59 1iuy h GLU 83 N 0.00 -0.09 -5.51 0.86 5.08 -1.99 -3.47 114.58 109.46 1iuy h GLU 83 Ca -0.00 0.01 -0.50 0.00 -1.00 0.00 0.00 59.36 57.87 1iuy h GLU 83 Cb 0.64 0.02 -0.27 0.00 0.50 0.00 0.00 28.75 29.64 1iuy h GLU 83 CO 0.04 -0.06 -0.81 0.34 -1.00 0.00 0.00 179.01 177.51 1iuy s ASP 84 N -2.97 1.87 0.41 1.42 2.15 -1.25 -5.03 116.67 113.27 1iuy s ASP 84 Ca -0.01 -0.39 0.21 0.00 0.43 0.00 0.00 52.55 52.78 1iuy s ASP 84 Cb 0.00 -0.17 0.82 0.00 -0.30 0.00 0.00 42.92 43.28 1iuy s ASP 84 CO 0.04 0.12 1.80 0.08 -0.17 0.00 0.00 175.17 177.04 1iuy h ARG 85 N 5.28 0.00 -0.31 4.34 0.11 -1.91 -2.96 114.38 118.93 1iuy h ARG 85 Ca -0.38 0.00 0.08 0.00 0.10 0.00 0.00 59.98 59.79 1iuy h ARG 85 Cb 1.17 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.23 1iuy h ARG 85 CO 0.46 0.31 0.22 0.87 0.10 0.00 0.00 179.97 181.93 1iuy h LYS 86 N 0.00 0.03 -6.81 0.08 1.57 -1.95 -3.42 116.57 106.06 1iuy h LYS 86 Ca -0.00 -0.00 -0.49 0.00 -1.87 0.00 0.00 60.65 58.28 1iuy h LYS 86 Cb 0.79 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 33.09 1iuy h LYS 86 CO 0.04 0.02 0.12 0.08 -0.57 0.00 0.00 179.45 179.14 1iuy s VAL 87 N -5.06 4.74 0.06 0.50 1.01 -1.12 -0.44 120.40 120.08 1iuy s VAL 87 Ca -0.05 0.75 -0.00 0.00 0.00 0.00 0.00 61.98 62.68 1iuy s VAL 87 Cb 0.19 -3.69 -0.04 0.00 0.00 0.00 0.00 36.38 32.84 1iuy s VAL 87 CO 0.71 -0.41 -0.04 -0.31 0.00 0.00 0.00 175.10 175.05 1iuy s TYR 88 N -2.24 0.57 0.03 5.22 2.02 -0.11 -2.90 117.35 119.93 1iuy s TYR 88 Ca 0.52 -0.94 0.02 0.00 -0.37 0.00 0.00 57.07 56.30 1iuy s TYR 88 Cb -0.10 -0.39 -0.02 0.00 -0.40 0.00 0.00 41.96 41.05 1iuy s TYR 88 CO 0.26 -0.29 -0.07 0.95 -1.57 0.00 0.00 175.55 174.83 1iuy s THR 89 N -3.42 0.46 -0.27 -0.71 -4.23 -1.02 -2.43 115.64 104.01 1iuy s THR 89 Ca 0.04 -0.88 -0.27 0.00 -1.18 0.00 0.00 61.69 59.40 1iuy s THR 89 Cb 0.04 -0.51 0.01 0.00 1.34 0.00 0.00 72.50 73.38 1iuy s THR 89 CO -0.07 -0.29 0.96 -0.47 -0.54 0.00 0.00 174.62 174.20 1iuy s TYR 90 N -1.12 3.26 -0.30 3.99 5.04 -0.77 -1.47 117.35 125.97 1iuy s TYR 90 Ca -0.08 1.21 0.08 0.00 -2.44 0.00 0.00 57.07 55.85 1iuy s TYR 90 Cb -0.08 -3.33 0.50 0.00 0.35 0.00 0.00 41.96 39.40 1iuy s TYR 90 CO 0.00 -0.55 1.44 1.33 -1.34 0.00 0.00 175.55 176.43 1iuy n VAL 91 N 5.49 2.56 -1.62 3.14 0.24 -0.99 -5.01 118.33 122.14 1iuy n VAL 91 Ca 0.09 -2.92 0.00 0.00 -2.04 0.00 0.00 64.34 59.48 1iuy n VAL 91 Cb 0.47 -0.39 0.00 0.00 -1.47 0.00 0.00 33.84 32.45 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69